Gaussian 09 GINC-KIMIK2025 CBGUSER 000187474 EM64L-G09RevD.01 12-Oct-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 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9747.inp" -scrdir="/scratch/" chk=000187474.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 000187474 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 16 12 12 12 12 12 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 15.9949146 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 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 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 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 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 5 9 15 14 5 6 23 7 24 8 9 10 25 10 12 11 26 13 14 13 27 28 16 16 17 29 18 19 20 30 21 31 22 32 22 33 34 1.4488 1.4456 1.3893 1.3976 1.214 1.5495 1.4793 1.1006 1.4867 1.1031 1.4356 1.3918 1.3553 1.0786 1.4954 1.4002 1.4085 1.0882 1.4009 1.4876 1.3984 1.0896 1.0966 1.4689 1.3464 1.4724 1.0914 1.4056 1.4057 1.3964 1.0907 1.3965 1.0935 1.3994 1.0896 1.3988 1.0898 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 9 1 1 5 5 6 1 1 4 4 7 4 4 8 5 5 10 6 6 10 2 2 6 7 7 8 9 9 13 8 8 13 11 11 12 3 3 11 2 2 16 14 14 15 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 4 4 4 4 4 5 5 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 6 23 6 23 23 7 24 7 24 24 8 9 9 10 25 25 10 12 12 6 11 11 8 26 26 13 14 14 13 27 27 12 28 28 11 16 16 16 17 17 15 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 118.0086 138.1254 107.9151 103.8634 123.7173 113.012 138.7805 107.7962 104.5737 122.633 112.5358 108.8078 131.6766 119.3009 109.3396 123.6299 126.9057 119.7561 119.0657 121.1768 115.7648 122.737 121.4981 121.8582 122.2249 115.9154 118.6163 119.8279 121.5558 120.4563 120.0532 119.4876 121.0541 118.4408 120.505 122.6754 123.6369 113.6876 122.8001 108.5087 128.6907 122.9141 115.2562 121.827 119.8397 120.1663 119.9939 119.754 120.2341 120.0112 119.8484 119.7502 120.4007 120.1859 119.8272 119.9868 120.0986 119.8063 120.095 120.1168 119.9233 119.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 9 9 6 6 23 23 1 1 5 5 23 23 1 1 4 4 24 24 4 4 9 9 4 4 8 8 5 5 25 25 6 6 12 12 6 6 10 10 2 2 6 6 9 9 14 14 9 9 13 13 8 8 27 27 3 3 11 11 2 2 17 17 2 2 16 16 15 15 19 19 15 15 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 33 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 11 16 17 7 24 7 24 8 9 8 9 8 9 10 25 10 25 10 25 10 12 10 12 2 11 2 11 8 26 8 26 7 26 7 26 13 27 13 27 13 14 13 14 12 28 12 28 3 16 3 16 11 28 11 28 15 29 15 29 14 29 14 29 18 19 18 19 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 -178.3196 1.5936 -0.8133 178.9609 82.2117 -47.3355 -48.2383 -177.7855 -109.2336 76.2742 -52.8094 132.6984 83.743 -90.7492 -111.989 71.8253 -54.6928 129.1214 80.634 -95.5517 5.5115 -174.9298 -179.204 0.3547 -5.546 174.5396 -179.5657 0.5199 5.9639 -174.4925 -178.0081 1.5356 21.9334 -157.6374 -157.6158 22.8134 -0.7946 179.8265 178.7576 -0.6212 179.1487 -0.8812 -0.943 179.0271 0.495 -179.6314 -179.4746 0.399 179.5458 -0.5509 -0.485 179.4183 0.371 -179.5 179.7533 -0.1177 -178.772 1.8203 1.3258 -178.082 -0.6855 178.6841 179.5888 -1.0417 150.7336 -29.2561 -29.5095 150.5008 179.4732 -0.8392 -0.537 179.1506 -179.4843 0.8248 0.526 -179.165 0.1913 -179.8899 -179.4971 0.4218 -0.1684 179.9222 179.5205 -0.3889 0.1664 -179.9436 -179.7523 0.1377 -0.1779 179.9321 179.7312 -0.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 204 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= 12246 NPrTT= 64044 LenC2= 10661 LenP2D= 34682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.01187 0.01225 0.01307 0.01577 0.01645 0.01714 0.01750 0.01812 0.01907 0.01969 0.02011 0.02016 0.02041 0.02063 0.02077 0.02094 0.02099 0.02101 0.02102 0.02109 0.02111 0.02119 0.02125 0.02292 0.02382 0.02952 0.03387 0.04270 0.06162 0.07726 0.09652 0.10432 0.12404 0.14612 0.15645 0.15942 0.15982 0.16000 0.16000 0.16001 0.16003 0.16005 0.16007 0.21014 0.21393 0.21997 0.22005 0.22511 0.22935 0.23520 0.23812 0.24276 0.24703 0.24878 0.24945 0.25020 0.25185 0.25625 0.29246 0.29904 0.31523 0.32438 0.33065 0.33486 0.33650 0.34062 0.34235 0.34425 0.34506 0.34681 0.34753 0.34818 0.34837 0.34862 0.34882 0.35041 0.35891 0.36344 0.37489 0.40027 0.41455 0.41644 0.43424 0.44431 0.44812 0.45065 0.45326 0.45770 0.45892 0.46384 0.46443 0.48068 0.52609 0.53992 0.80969 RFO step: Lambda=-2.46561689D-08. 1 2 0.00047994 0.00000013 0.00000012 0.00000010 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 R35 R36 R37 R38 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 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.86887 2.89573 2.65513 2.65792 2.41307 2.81752 2.83106 2.08388 2.84155 2.08353 2.73673 2.65324 2.61907 2.06884 2.82581 2.69713 2.68379 2.07351 2.68199 2.81506 2.65245 2.07077 2.06896 2.76609 2.60879 2.79252 2.06330 2.68924 2.68975 2.66111 2.06869 2.66416 2.06594 2.67508 2.06973 2.67177 2.06960 2.07008 2.08642 2.49061 1.85120 1.88919 1.99759 1.92799 2.47775 1.84064 1.88690 2.01214 1.95064 1.86506 2.31335 2.08678 1.87680 2.22926 2.15320 2.11312 2.06682 2.10295 2.03158 2.12770 2.12387 2.16039 2.09398 2.02658 2.06799 2.09095 2.12418 2.10784 2.08107 2.09417 2.11228 2.04455 2.12636 2.13625 2.14670 2.00024 2.10858 1.95028 2.22430 2.15226 2.03670 2.09422 2.10985 2.09795 2.07538 2.10232 2.10163 2.07920 2.10107 2.08242 2.09970 2.09994 2.08818 2.09505 2.10049 2.08677 2.09593 2.08717 2.09695 2.09907 -3.11313 0.02001 -0.00552 3.12898 1.38057 -0.81630 -0.77777 -2.97464 -2.06270 1.28943 -0.90769 2.44445 1.29198 -1.63907 -2.02627 1.34512 -0.89869 2.47270 1.33385 -1.57794 0.14669 -2.96910 3.11033 -0.00546 -0.20449 2.94553 -3.11407 0.03595 0.13015 -2.93677 3.05431 -0.01262 0.26738 -2.94625 -2.90055 0.16902 -0.02231 3.13515 -3.13825 0.01920 3.11249 -0.01700 -0.03800 3.11570 0.00948 -3.13112 3.13873 -0.00187 -3.14157 0.00020 0.01252 -3.12889 0.02041 -3.12223 -3.13716 0.00339 -3.12729 0.01939 0.01413 -3.12239 -0.01192 3.12444 3.13797 -0.00886 3.02864 -0.11556 -0.12063 3.01836 3.13475 -0.01639 -0.00427 3.12778 -3.13524 0.00239 0.00380 3.14142 0.00165 3.13942 -3.13053 0.00725 -0.00070 3.13921 -3.13828 0.00162 0.00151 3.14109 -3.13625 0.00333 -0.00198 -3.14156 3.14131 0.00173 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00003 -0.00008 0.00015 -0.00017 -0.00006 -0.00025 -0.00013 0.00015 0.00057 0.00007 0.00050 0.00028 0.00070 -0.00027 -0.00014 -0.00006 0.00007 -0.00007 0.00006 0.00026 0.00022 -0.00011 -0.00014 -0.00041 -0.00038 0.00005 0.00008 0.00032 -0.00005 0.00021 -0.00016 -0.00050 -0.00015 -0.00047 -0.00012 0.00010 0.00015 0.00006 0.00011 0.00005 0.00004 0.00002 0.00001 -0.00007 -0.00007 -0.00005 -0.00006 -0.00008 -0.00005 -0.00010 -0.00007 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00009 0.00000 -0.00012 0.00007 0.00019 -0.00021 -0.00008 0.00071 0.00071 0.00097 0.00097 0.00003 0.00012 0.00003 0.00012 -0.00004 -0.00009 -0.00004 -0.00009 0.00001 0.00005 -0.00008 -0.00004 0.00001 0.00002 0.00006 0.00007 -0.00004 0.00001 -0.00008 -0.00003 0.00003 -0.00002 0.00002 -0.00004 2.86887 2.89555 2.65515 2.65785 2.41318 2.81746 2.83104 2.08389 2.84145 2.08357 2.73676 2.65324 2.61907 2.06882 2.82574 2.69715 2.68377 2.07350 2.68200 2.81500 2.65241 2.07077 2.06896 2.76599 2.60881 2.79253 2.06329 2.68922 2.68976 2.66110 2.06869 2.66414 2.06594 2.67507 2.06973 2.67177 2.06960 2.07007 2.08646 2.49065 1.85119 1.88922 1.99776 1.92794 2.47792 1.84062 1.88703 2.01216 1.95047 1.86510 2.31330 2.08673 1.87680 2.22928 2.15315 2.11316 2.06681 2.10293 2.03156 2.12765 2.12394 2.16041 2.09396 2.02661 2.06796 2.09093 2.12423 2.10788 2.08103 2.09416 2.11226 2.04451 2.12641 2.13617 2.14670 2.00032 2.10859 1.95032 2.22425 2.15220 2.03677 2.09420 2.10983 2.09798 2.07537 2.10232 2.10164 2.07919 2.10108 2.08241 2.09969 2.09995 2.08819 2.09505 2.10048 2.08678 2.09593 2.08716 2.09694 2.09908 -3.11307 0.02004 -0.00560 3.12913 1.38040 -0.81636 -0.77801 -2.97477 -2.06256 1.29000 -0.90761 2.44494 1.29226 -1.63837 -2.02654 1.34498 -0.89875 2.47277 1.33379 -1.57788 0.14695 -2.96888 3.11023 -0.00560 -0.20490 2.94515 -3.11401 0.03604 0.13047 -2.93682 3.05452 -0.01277 0.26687 -2.94640 -2.90102 0.16890 -0.02221 3.13529 -3.13819 0.01931 3.11254 -0.01696 -0.03798 3.11570 0.00941 -3.13119 3.13868 -0.00193 3.14153 0.00015 0.01242 -3.12896 0.02042 -3.12221 -3.13720 0.00336 -3.12725 0.01930 0.01413 -3.12251 -0.01185 3.12463 3.13776 -0.00894 3.02935 -0.11485 -0.11966 3.01933 3.13478 -0.01626 -0.00424 3.12790 -3.13528 0.00230 0.00376 3.14134 0.00166 3.13947 -3.13060 0.00721 -0.00069 3.13923 -3.13823 0.00169 0.00147 3.14111 -3.13633 0.00331 -0.00195 -3.14159 3.14133 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.002726 0.000480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.831911e-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 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 4 5 9 15 14 5 6 23 7 24 8 9 10 25 10 12 11 26 13 14 13 27 28 16 16 17 29 18 19 20 30 21 31 22 32 22 33 34 1.5181 1.5324 1.405 1.4065 1.2769 1.491 1.4981 1.1027 1.5037 1.1026 1.4482 1.404 1.386 1.0948 1.4954 1.4273 1.4202 1.0973 1.4192 1.4897 1.4036 1.0958 1.0948 1.4638 1.3805 1.4777 1.0919 1.4231 1.4234 1.4082 1.0947 1.4098 1.0933 1.4156 1.0953 1.4138 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 9 1 1 5 5 6 1 1 4 4 7 4 4 8 5 5 10 6 6 10 2 2 6 7 7 8 9 9 13 8 8 13 11 11 12 3 3 11 2 2 16 14 14 15 15 15 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 4 4 4 4 4 5 5 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 6 23 6 23 23 7 24 7 24 24 8 9 9 10 25 25 10 12 12 6 11 11 8 26 26 13 14 14 13 27 27 12 28 28 11 16 16 16 17 17 15 29 29 18 19 19 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 119.5433 142.7015 106.0658 108.2426 114.4533 110.4656 141.9647 105.4609 108.1114 115.2874 111.7637 106.86 132.5452 119.5639 107.5324 127.7272 123.3692 121.0728 118.4203 120.4902 116.4012 121.908 121.6889 123.7814 119.9762 116.1142 118.4872 119.8025 121.7066 120.7703 119.2366 119.9869 121.0246 117.1439 121.8314 122.3979 122.9969 114.6052 120.8129 111.7428 127.4428 123.3154 116.6942 119.9899 120.8857 120.2034 118.9107 120.4539 120.4143 119.1296 120.3822 119.3136 120.3037 120.3178 119.6441 120.0377 120.3489 119.5633 120.0877 119.5859 120.1461 120.2679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 15 15 9 9 6 6 23 23 1 1 5 5 23 23 1 1 4 4 24 24 4 4 9 9 4 4 8 8 5 5 25 25 6 6 12 12 6 6 10 10 2 2 6 6 9 9 14 14 9 9 13 13 8 8 27 27 3 3 11 11 2 2 17 17 2 2 16 16 15 15 19 19 15 15 18 18 17 17 30 30 17 17 31 31 18 18 32 32 19 19 33 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 11 16 17 7 24 7 24 8 9 8 9 8 9 10 25 10 25 10 25 10 12 10 12 2 11 2 11 8 26 8 26 7 26 7 26 13 27 13 27 13 14 13 14 12 28 12 28 3 16 3 16 11 28 11 28 15 29 15 29 14 29 14 29 18 19 18 19 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 -178.3694 1.1465 -0.3164 179.2774 79.1006 -46.7708 -44.5627 -170.4341 -118.1842 73.8787 -52.0066 140.0564 74.025 -93.9121 -116.0969 77.0698 -51.4912 141.6755 76.4242 -90.4091 8.405 -170.1168 178.209 -0.3128 -11.7165 168.7665 -178.4229 2.06 7.4569 -168.2647 174.9988 -0.7229 15.3197 -168.8074 -166.1891 9.6839 -1.278 179.6306 -179.8087 1.0999 178.3326 -0.9741 -2.177 178.5163 0.5432 -179.3999 179.8361 -0.107 180.0013 0.0115 0.7175 -179.2722 1.1693 -178.8903 -179.7461 0.1943 -179.1803 1.1107 0.8094 -178.8997 -0.6828 179.0171 179.7925 -0.5076 173.528 -6.6212 -6.9114 172.9393 179.6078 -0.9389 -0.2449 179.2085 -179.6359 0.1367 0.2177 179.9903 0.0944 179.8756 -179.366 0.4152 -0.0401 179.8632 -179.8104 0.0929 0.0865 179.9714 -179.6938 0.1911 -0.1135 -179.9983 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710370 0.000000 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13265 0.85894 0.98023 0.92917 1.02670 1.05486 1.26145 0.29449 0.29809 0.34487 1.13229 0.85932 0.94818 0.90223 0.99586 1.20406 1.25308 0.15433 0.37072 0.44471 1.13242 0.85925 0.97097 0.83877 1.33818 1.08163 0.99121 0.44055 0.19651 0.34861 1.17420 0.81407 0.73957 0.58845 0.89314 0.82410 0.89545 0.16308 0.10690 0.11927 1.17424 0.81413 0.74489 0.57685 0.83606 0.84312 0.92420 0.06559 0.14987 0.11400 1.17428 0.81370 0.74823 0.42227 0.91891 0.89704 0.80768 -0.11500 -0.09724 0.21343 1.17444 0.81406 0.75941 0.51803 0.88704 0.93627 0.76767 0.08271 0.08985 0.19232 1.17438 0.81384 0.75620 0.44900 0.90095 0.92935 0.76691 -0.25361 -0.12054 0.20524 1.17434 0.81357 0.76893 0.34696 0.79140 0.94712 0.83532 0.06821 0.06298 0.19374 1.17439 0.81401 0.75528 0.51625 0.90866 0.92425 0.77976 0.16599 0.05784 0.23549 1.17427 0.81377 0.75206 0.43767 0.93811 0.90322 0.80390 -0.07173 -0.22417 0.24212 1.17433 0.81397 0.74876 0.57264 0.94882 0.91956 0.76814 0.21736 0.06522 0.24083 1.17435 0.81396 0.75103 0.58876 0.91727 0.96523 0.74159 0.08472 0.18169 0.21060 1.17444 0.81381 0.78385 0.28142 0.93458 0.88171 0.72961 0.05720 0.07776 0.16717 1.17446 0.81365 0.78052 0.33111 0.81152 0.92398 0.79983 -0.11539 -0.03484 0.20270 1.17425 0.81397 0.74218 0.56143 0.93637 0.91992 0.81375 0.19586 0.06146 0.25466 1.17430 0.81382 0.75411 0.44001 0.90376 0.91496 0.81412 -0.12026 -0.15452 0.15392 1.17435 0.81398 0.75276 0.55033 0.91148 0.93240 0.78347 0.05823 0.20035 0.21808 1.17436 0.81396 0.75346 0.55893 0.94870 0.90173 0.77302 0.14200 0.07714 0.21982 1.17438 0.81410 0.75493 0.51754 0.93170 0.90971 0.78126 0.13473 -0.00178 0.22201 1.17438 0.81410 0.75544 0.52064 0.91212 0.93223 0.77808 -0.03826 0.16541 0.21634 1.17440 0.81411 0.75769 0.52291 0.93202 0.91312 0.76955 0.10620 0.04794 0.19694 0.50862 0.22304 0.50826 0.23581 0.51794 0.22395 0.51698 0.23874 0.51757 0.22916 0.50897 0.21174 0.50803 0.22632 0.51789 0.23395 0.51231 0.21640 0.51820 0.24616 0.51776 0.24451 0.51806 0.24510 -0.7638 2.3550 0.6806 2.5676 -91.5958 -142.7141 -126.8802 1.5751 0.6383 -3.3641 28.8009 -22.3174 -6.4835 1.5751 0.6383 -3.3641 4.5393 72.1885 -2.5828 6.2250 14.6705 21.3736 -9.5674 4.6231 4.8930 -8.1440 -5783.1728 -3198.2954 -223.6984 40.8563 51.5751 89.3922 -52.2228 1.9822 -3.4445 -1360.9531 -1244.0459 -495.2677 -33.0007 -11.5890 -26.0340 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.838884 0.000000 7.517539 4.181885 0.000000 1.518138 3.055202 6.307210 0.000000 1.532356 4.240125 7.221186 1.490968 0.000000 2.857905 2.387420 4.888472 1.498132 2.421951 0.000000 2.870343 5.259171 7.643216 2.424445 1.503684 3.031538 0.000000 3.707072 3.723675 5.162297 2.366485 2.682831 1.448215 2.541983 0.000000 3.840319 1.405033 3.692064 2.657115 3.716706 1.404033 4.430713 2.464774 0.000000 3.677082 4.949502 6.631611 2.666328 2.331855 2.562979 1.385953 1.495356 3.839625 0.000000 5.182703 2.469917 2.426538 3.911547 4.818834 2.466417 5.265903 2.865416 1.420201 4.360671 0.000000 5.081359 4.224389 4.324773 3.706902 4.074297 2.470203 3.812133 1.427262 2.820454 2.537515 2.457207 0.000000 5.674423 3.743971 2.922655 4.298068 4.940340 2.835547 4.993085 2.461099 2.440079 3.828401 1.419248 1.403616 0.000000 6.324133 2.905020 1.276940 5.169763 6.158192 3.819043 6.724354 4.354949 2.517750 5.850249 1.489668 3.828948 2.540808 0.000000 5.179773 1.406512 3.668776 4.460568 5.624599 3.683652 6.634371 4.892725 2.429247 6.226976 2.849376 5.097331 4.267144 2.503629 0.000000 6.224610 2.423494 2.410182 5.299651 6.406218 4.208339 7.232620 5.128316 2.806705 6.584350 2.485448 4.940455 3.812712 1.463754 1.380514 0.000000 5.575124 2.387860 4.971585 5.195064 6.348977 4.767527 7.523387 6.107370 3.706574 7.324824 4.317232 6.482367 5.730784 3.904777 1.477739 2.563219 0.000000 6.987386 3.717257 5.339406 6.602974 7.767445 6.102326 8.924455 7.385932 4.935141 8.663861 5.284668 7.609818 6.695538 4.515205 2.523463 3.053313 1.423082 0.000000 4.858092 2.719834 6.177856 4.841564 5.905231 4.829871 7.208950 6.266049 4.117915 7.274611 5.082194 6.927323 6.430823 5.010246 2.515140 3.819746 1.423357 2.451449 0.000000 7.672211 4.841121 6.735705 7.508395 8.635934 7.211593 9.880315 8.562652 6.155502 9.759498 6.636203 8.902209 8.053373 5.920940 3.813663 4.459090 2.457562 1.408200 2.825125 0.000000 5.806379 4.128123 7.417530 6.023357 7.014086 6.176288 8.368539 7.621587 5.524872 8.554665 6.477824 8.329192 7.836582 6.306846 3.809183 5.014820 2.458315 2.824533 1.409810 2.445233 0.000000 7.168506 5.012052 7.663693 7.267107 8.313437 7.250094 9.640416 8.672499 6.408480 9.718148 7.152834 9.226042 8.560147 6.696931 4.321781 5.279251 2.844072 2.449385 2.449644 1.415592 1.413842 0.000000 2.108879 3.594206 6.714813 1.102740 2.190940 2.148417 2.614880 2.739942 3.210837 2.827857 4.369326 4.014843 4.669011 5.613886 4.942548 5.762770 5.637174 7.001638 5.277302 7.877691 6.399219 7.623601 0.000000 2.112942 4.280101 7.044328 2.200683 1.102555 2.642837 2.169360 2.890366 3.750330 2.754754 4.746923 4.109352 4.875098 6.022066 5.573670 6.285123 6.320864 7.710456 5.937067 8.595872 7.054389 8.315419 3.134296 0.000000 3.564160 6.329608 8.690211 3.411364 2.339713 4.125783 1.094784 3.548919 5.525459 2.188280 6.334297 4.710193 5.970745 7.801615 7.713164 8.327218 8.559429 9.968959 8.167093 10.884057 9.267503 10.575776 3.465763 2.911991 0.000000 4.741285 5.878582 7.027594 3.738302 3.365490 3.512406 2.155107 2.210087 4.666972 1.097255 4.936900 2.719913 4.117854 6.406185 7.090208 7.302256 8.265262 9.567103 8.299069 10.711343 9.599973 10.733106 3.763956 3.719790 2.536639 0.000000 5.868393 5.320026 4.994970 4.542738 4.690784 3.464678 4.106710 2.183032 3.916230 2.741506 3.447612 1.095803 2.169885 4.708954 6.170126 5.925467 7.569394 8.673222 8.021113 9.979894 9.421531 10.320990 4.760107 4.724493 4.823164 2.471712 0.000000 6.766446 4.615888 2.583756 5.391471 5.997831 3.929667 5.962259 3.464248 3.417500 4.723788 2.151923 2.188572 1.094845 2.717520 4.895211 4.155660 6.372187 7.176233 7.224520 8.570612 8.612342 9.215757 5.727575 5.883952 6.889819 4.833400 2.528819 0.000000 7.232571 3.412195 2.651452 6.365805 7.473361 5.299678 8.322602 6.198799 3.898441 7.664283 3.472155 5.922165 4.705270 2.184178 2.145884 1.091853 2.833863 2.780101 4.232052 4.138692 5.224330 5.193982 6.812856 7.319871 9.417005 8.358302 6.860788 4.869467 0.000000 7.691756 4.120782 4.762079 7.135734 8.317823 6.432501 9.377846 7.597279 5.140267 8.964586 5.192095 7.616669 6.551245 4.160084 2.755029 2.752699 2.191087 1.094704 3.449683 2.163846 3.919097 3.434703 7.524404 8.231912 10.450372 9.792202 8.634822 6.872690 2.123193 0.000000 3.772894 2.335259 6.293069 3.868372 4.875611 4.060150 6.209855 5.507267 3.620619 6.386598 4.798001 6.334248 6.040725 5.048399 2.721351 4.097513 2.178263 3.440927 1.093251 3.918367 2.176734 3.441324 4.345786 4.955319 7.136684 7.441080 7.410676 6.941561 4.739006 4.353955 0.000000 8.764883 5.825203 7.240215 8.568641 9.708671 8.209634 10.935895 9.528236 7.090650 10.766768 7.440681 9.778903 8.844527 6.571249 4.691327 5.119314 3.447010 2.169870 3.920372 1.095256 3.439166 2.180754 8.921228 9.652041 11.950109 11.694869 10.840693 9.270948 4.593246 2.482828 5.013612 0.000000 5.665744 4.749074 8.340027 6.138900 7.008095 6.537695 8.398073 7.980674 6.096515 8.756435 7.187014 8.834616 8.489959 7.180039 4.683845 5.962756 3.447272 3.919714 2.170386 3.439721 1.095187 2.179658 6.485531 7.088153 9.212503 9.829423 9.911404 9.338123 6.257517 5.014281 2.501811 4.347344 0.000000 7.971128 6.076139 8.726018 8.190508 9.194445 8.269156 10.548228 9.702548 7.477639 10.699622 8.246641 10.297643 9.652333 7.782222 5.417216 6.355071 3.939509 3.441247 3.442492 2.182068 2.181796 1.095437 8.520222 9.204306 11.447399 11.729763 11.393220 10.311053 6.211629 4.336021 4.347224 2.513982 2.515037 0.000000 0.4578411 0.1934480 0.1369431 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= 239 239 239 239 239 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 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= 12246 NPrTT= 64044 LenC2= 10593 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.37D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.223016807428 -954.724764052921 0.498252754508 -955.265116303823 -0.540352250902 -955.486615254539 -0.221498950717 -955.498619917632 -0.012004663092 -955.511973664460 -0.013353746829 -955.512519714613 -0.000546050152 -955.512655437893 -0.000135723280 -955.512681278449 -0.000025840555 -955.512692138939 -0.000010860491 -955.512696416210 -0.000004277271 -955.512724497148 -0.000028080937 -955.512724216153 0.000000280995 -955.512724942169 -0.000000726016 -955.512725046159 -0.000000103990 -955.512725124982 -0.000000078823 -955.512725127626 -0.000000002644 -955.512725127856 -0.000000000230 -955.512725127898 -0.000000000043 -955.512725127882 0.000000000016 -955.512725128 20 9.520635914520e+02 -5.474952394861e+03 1.943314967025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00497841e-01 9.26522176e-01 2.67764152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 6 6 6 6 6 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 0.030644453 0.039753586 -0.006436749 -0.001166273 -0.000802940 -0.001168855 -0.006843300 -0.085503068 -0.009371807 0.004997041 -0.012590925 -0.004700257 -0.013725007 -0.003698906 0.004209766 -0.000017017 -0.003932674 -0.006195702 0.000280905 0.024675603 0.002704436 -0.003950112 0.014410019 0.000739581 -0.004446195 0.002834610 0.002934777 0.000670555 -0.020647982 0.005842330 0.007889104 -0.001795144 -0.000851174 -0.004183162 -0.013616867 0.002177330 -0.008977858 -0.010506981 -0.000410123 0.006471281 0.075702072 0.008646133 0.009985553 0.031277570 0.004005310 -0.001799541 -0.027668856 -0.002481389 -0.004542824 -0.011927951 -0.000508263 0.002633951 -0.007100862 0.000363510 -0.009105786 0.006584946 -0.002922966 0.008531606 -0.005566185 0.003377052 -0.001628030 0.009155792 -0.003006816 0.010310325 0.006575681 0.000235456 -0.012054077 -0.000601729 -0.000083190 0.003243762 -0.010365419 0.002998223 -0.013483136 0.003418145 0.000586699 -0.006830535 -0.001587442 -0.001739749 -0.004081884 -0.000784875 -0.000273191 0.002236235 0.000784416 -0.000352935 0.002904017 0.002419373 -0.000408247 -0.000347642 -0.002703581 0.001488469 -0.000115714 -0.000285439 0.000062355 0.003349686 -0.001428560 0.001596111 -0.000108129 0.003400558 -0.001284185 0.003257750 0.002124014 0.000228059 0.085503068 0.014462150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.536601577245 -955.536623342952 -0.000021765708 -955.536621648274 0.000001694678 -955.536623567282 -0.000001919008 -955.536623578408 -0.000000011126 -955.536623606461 -0.000000028053 -955.536623607059 -0.000000000598 -955.536623607059 0.000000000000 -955.536623607098 -0.000000000038 -955.536623607 9 9.509231902173e+02 -5.427446946277e+03 1.920165743317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846332 -18.798517 -18.739513 -10.005431 -9.999196 -9.986855 -9.969168 -9.967102 -9.951503 -9.951223 -9.943487 -9.941185 -9.939031 -9.938104 -9.930736 -9.927894 -9.926565 -9.924137 -9.923179 -9.921714 -9.921180 -9.920819 -1.032290 -0.972666 -0.932356 -0.821683 -0.799152 -0.770072 -0.753383 -0.719020 -0.711824 -0.691976 -0.686900 -0.651906 -0.616008 -0.607802 -0.580650 -0.563054 -0.555055 -0.532936 -0.528009 -0.498561 -0.490826 -0.485485 -0.463102 -0.449030 -0.436661 -0.432749 -0.426756 -0.419984 -0.414570 -0.411125 -0.399299 -0.390409 -0.387590 -0.375765 -0.359646 -0.357183 -0.353850 -0.349141 -0.344876 -0.340786 -0.332256 -0.327391 -0.321245 -0.307988 -0.293471 -0.268620 -0.259665 -0.243436 -0.238187 -0.227856 -0.223114 -0.216644 -0.198941 -0.114795 -0.094479 -0.058614 -0.053066 -0.042759 -0.017844 -0.011527 0.001926 0.032501 0.038997 0.082255 0.085808 0.096026 0.102606 0.105153 0.110651 0.113944 0.119283 0.121557 0.130222 0.136164 0.144178 0.151577 0.155541 0.158529 0.171914 0.184421 0.186418 0.192264 0.205077 0.209284 0.211929 0.221530 0.227461 0.232748 0.240643 0.252129 0.252707 0.260384 0.262149 0.265986 0.267764 0.281538 0.284477 0.289607 0.293633 0.297405 0.304440 0.307411 0.315428 0.323015 0.325192 0.329482 0.333354 0.338806 0.345857 0.348331 0.353482 0.356094 0.362577 0.367642 0.373255 0.375636 0.379758 0.382323 0.386234 0.389728 0.393847 0.400138 0.404467 0.411174 0.415672 0.422948 0.429362 0.432654 0.440715 0.458820 0.462098 0.466095 0.467577 0.480539 0.487894 0.501631 0.512285 0.523833 0.530546 0.546816 0.564966 0.568574 0.579938 0.588345 0.596412 0.601362 0.612176 0.631741 0.639770 0.653705 0.677981 0.681916 0.693320 0.717791 0.732792 0.754101 0.762910 0.775360 0.798038 0.818316 0.834608 0.839246 0.849860 0.879591 0.892068 0.896892 0.912409 0.918730 0.934825 0.939155 0.951931 0.959043 0.970263 0.977447 0.987842 0.991133 1.016497 1.040676 1.060879 1.069159 1.103234 1.117321 1.133833 1.150742 1.159040 1.185087 1.198625 1.206899 1.238047 1.256169 1.294972 1.313319 1.330877 1.359187 1.416858 1.441576 1.492600 1.643226 1.688265 1.757036 22.240449 22.388411 22.453726 22.473971 22.509647 22.539444 22.541757 22.556760 22.590831 22.593626 22.613828 22.655012 22.665452 22.682924 22.688273 22.730214 22.747951 22.767485 22.789768 41.485536 41.515319 41.567949 29.114773 29.117898 29.117600 15.955075 15.953000 15.955364 15.955465 15.956272 15.954772 15.952843 15.956665 15.953720 15.955678 15.951698 15.954136 15.953967 15.954282 15.955807 15.955598 15.951913 15.954876 15.954915 2.547441 2.302125 2.593962 1.562301 1.532280 1.622324 1.711307 1.696638 1.660032 1.622492 1.680721 1.829369 1.693461 1.678314 1.517312 1.529173 1.610291 1.597064 1.687220 1.328683 1.412781 1.372273 1.392996 1.330588 1.489252 1.462552 1.416189 1.377350 1.295903 1.459142 1.433825 1.234712 1.497141 1.368908 1.233844 2.337769 1.637730 1.576818 1.437295 1.438780 1.306667 1.477017 1.625163 1.821454 1.178742 1.394676 1.690166 1.174251 1.734202 1.857608 1.424590 1.712578 2.369808 1.702093 1.438033 1.647464 1.412546 1.716064 1.808018 2.044763 2.381665 1.796922 2.405899 1.292626 1.669538 1.382716 1.508950 1.366206 1.375122 1.632071 1.379620 1.261962 1.276512 1.549618 1.384853 1.446083 1.543232 1.820865 1.471481 1.315096 1.334988 1.925524 1.307740 1.126255 1.830875 1.542433 1.158023 1.290862 1.457975 1.461661 1.317047 1.760847 1.363988 1.302762 1.438377 1.576393 1.359653 1.593469 1.216094 1.485676 1.648977 1.812087 1.486864 1.943669 1.719597 1.465811 1.539069 1.612185 2.056572 1.549408 2.130822 1.898363 1.869894 1.581518 1.598405 2.046158 1.513550 2.152876 1.638984 2.125707 1.864998 2.393942 1.803446 2.099920 2.135645 1.630690 1.874127 2.078323 2.064937 1.834180 2.078058 1.692380 2.159456 2.194107 1.577071 1.963292 2.212573 1.770749 2.338863 2.190682 2.308065 2.648594 2.274380 2.542260 2.150697 2.733792 3.229576 2.489960 2.731867 2.069098 2.585881 2.438521 2.357487 2.519665 2.256539 2.197034 2.258018 2.551037 2.478590 2.371300 2.503150 2.541646 2.545488 2.665091 2.830995 2.844112 2.677838 2.767092 2.892045 2.944897 2.896140 2.933570 2.809503 2.913967 2.963824 3.007866 2.914853 3.056303 2.822229 2.808815 2.913963 2.905295 2.610864 2.770674 2.910092 2.685561 2.655054 2.659762 3.057795 2.855196 3.016070 2.838842 3.052719 2.994252 2.914784 2.946485 2.942331 5.136071 5.202110 5.419182 57.411810 57.408224 57.406300 57.407420 57.412720 57.406609 57.405850 57.407747 57.398573 57.399724 57.407176 57.403053 57.395694 57.382969 57.391982 57.391544 57.397864 57.380436 57.392152 105.844209 105.843535 105.843066 9.509231902173D+02 PT3876.400S 2017-10-12T06:36:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C C C 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 -0.181454 -0.264775 -0.198108 -0.318228 -0.242927 0.216703 -0.221796 0.378279 -0.002561 -0.331923 0.230783 -0.469632 -0.429198 0.098445 0.312466 -0.473849 0.305776 -0.395431 -0.363117 -0.238578 -0.230488 -0.234902 0.268338 0.255932 0.258113 0.244276 0.253270 0.279286 0.265654 0.248153 0.271289 0.235638 0.237726 0.236839 0.00000 -9.98686 -9.96917 -9.96710 -9.95150 -9.95122 -9.94349 -9.94118 -9.93903 -9.93810 -9.93074 -9.92789 -9.92656 -9.92414 -9.92318 -9.92171 -9.92118 -9.92082 -1.03229 -0.97267 -0.93236 -0.82168 -0.79915 -0.77007 -0.75338 -0.71902 -0.71182 -0.69198 -0.68690 -0.65191 -0.61601 -0.60780 -0.58065 -0.56305 -0.55505 -0.53294 -0.52801 -0.49856 -0.49083 -0.48548 -0.46310 -0.44903 -0.43666 -0.43275 -0.42676 -0.41998 -0.41457 -0.41112 -0.39930 -0.39041 -0.38759 -0.37576 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0.75410 0.76291 0.77536 0.79804 0.81832 0.83461 0.83925 0.84986 0.87959 0.89207 0.89689 0.91241 0.91873 0.93483 0.93915 0.95193 0.95904 0.97026 0.97745 0.98784 0.99113 1.01650 1.04068 1.06088 1.06916 1.10323 1.11732 1.13383 1.15074 1.15904 1.18509 1.19862 1.20690 1.23805 1.25617 1.29497 1.31332 1.33088 1.35919 1.41686 1.44158 1.49260 1.64323 1.68826 1.75704 22.24045 22.38841 22.45373 22.47397 22.50965 22.53944 22.54176 22.55676 22.59083 22.59363 22.61383 22.65501 22.66545 22.68292 22.68827 22.73021 22.74795 22.76748 22.78977 41.48554 41.51532 41.56795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84633 -18.79852 -18.73951 -10.00543 -9.99920 -9.98686 -9.96917 -9.96710 -9.95150 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13281 0.85881 0.99040 0.94590 0.99999 0.99887 1.27528 0.32313 0.31326 0.38207 1.13229 0.85935 0.94558 0.90489 0.98492 1.20760 1.25385 0.16356 0.37933 0.44948 1.13254 0.85916 0.97477 0.86746 1.33647 1.03760 0.98789 0.45953 0.22146 0.36704 1.17428 0.81401 0.73816 0.60643 0.87523 0.80521 0.91190 0.16171 0.09028 0.10695 1.17432 0.81407 0.74271 0.59411 0.83847 0.80997 0.93092 0.05619 0.13750 0.10429 1.17433 0.81371 0.74862 0.44213 0.91105 0.88896 0.80237 -0.12436 -0.11283 0.22211 1.17450 0.81409 0.75817 0.55601 0.89411 0.91364 0.75104 0.07553 0.08534 0.20755 1.17441 0.81388 0.75405 0.47680 0.89296 0.91954 0.76885 -0.27666 -0.12118 0.21533 1.17438 0.81361 0.76677 0.37769 0.78019 0.94089 0.83135 0.06555 0.05661 0.19811 1.17443 0.81402 0.75438 0.54709 0.90975 0.91459 0.76603 0.15483 0.06405 0.24570 1.17431 0.81379 0.75165 0.45827 0.93293 0.89788 0.79426 -0.07698 -0.22853 0.24542 1.17437 0.81398 0.74911 0.58638 0.94579 0.91047 0.75897 0.21145 0.07187 0.24645 1.17437 0.81397 0.75159 0.59425 0.90811 0.96865 0.73622 0.08533 0.17715 0.21157 1.17451 0.81383 0.78030 0.32192 0.92441 0.86578 0.71960 0.04882 0.05998 0.18316 1.17451 0.81366 0.77946 0.35895 0.80436 0.91167 0.79214 -0.09572 -0.02575 0.20489 1.17428 0.81397 0.74243 0.57105 0.93642 0.91084 0.80244 0.16238 0.05202 0.26429 1.17433 0.81386 0.75242 0.46074 0.89918 0.92013 0.79543 -0.15914 -0.20070 0.22634 1.17437 0.81400 0.75195 0.56400 0.91323 0.94523 0.75474 0.04343 0.17735 0.23449 1.17439 0.81398 0.75321 0.57064 0.95832 0.91132 0.73921 0.14180 0.07210 0.22601 1.17441 0.81410 0.75428 0.53387 0.93616 0.91756 0.75288 0.12837 -0.01498 0.24165 1.17441 0.81412 0.75501 0.53509 0.91196 0.94466 0.74925 -0.05444 0.15274 0.24134 1.17444 0.81413 0.75805 0.53714 0.93569 0.91954 0.74005 0.09234 0.02728 0.23681 0.50764 0.23197 0.50790 0.23793 0.51025 0.24160 0.51342 0.24363 0.51428 0.23801 0.50827 0.20729 0.50920 0.24023 0.51722 0.25221 0.51153 0.20727 0.51531 0.25157 0.51506 0.24952 0.51511 0.24953 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 O C C C C C 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 -0.220521 -0.280863 -0.243924 -0.284166 -0.202567 0.233916 -0.229980 0.382019 -0.005145 -0.344871 0.236999 -0.468850 -0.421223 0.107676 0.281826 -0.430131 0.317425 -0.372789 -0.360990 -0.238291 -0.224141 -0.235465 0.260390 0.254168 0.248154 0.242950 0.247706 0.284441 0.250571 0.230577 0.281203 0.233120 0.235423 0.235355 0.00000 -3.26437855e-01 8.91488280e-01 1.32400362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8297 2.2659 0.3365 2.4364 -85.9489 -146.3713 -129.4035 2.1996 0.0946 -0.6257 34.6257 -25.7967 -8.8290 2.1996 0.0946 -0.6257 2.2253 71.1032 -6.6770 12.2338 12.5800 2.9541 -13.8345 1.2169 1.0480 0.8307 -5821.4339 -3382.4611 -174.2890 28.9945 -6.6371 155.8402 26.1850 -5.4285 33.7586 -1412.5917 -1331.4652 -515.0923 -13.5030 -2.0725 -14.9243 0 -955.5366236 7.295E-9 1.588E-5 25.7433367,-19.1792218,-6.5641149,1.6353649,0.0703218,-0.4651809 C01 [X(C19H12O3)] -0.3264379 0.8914883 0.1324004 @ -0.000048096 -0.000023077 -0.000029894 0.000025366 -0.000018525 -0.000001047 -0.000006868 -0.000020493 -0.000000840 -0.000003024 -0.000012732 -0.000001376 0.000031618 0.000031993 0.000083293 0.000001623 0.000032311 -0.000022833 0.000019679 -0.000007010 -0.000025172 -0.000016654 -0.000000327 0.000011037 -0.000022132 -0.000019033 0.000013977 -0.000005252 -0.000012709 -0.000024431 0.000013597 -0.000009251 0.000001077 0.000019990 -0.000004422 0.000005460 -0.000018760 0.000007417 0.000000188 0.000018394 0.000049139 0.000000312 -0.000033282 0.000008586 -0.000013435 0.000001802 -0.000008659 0.000000854 0.000012208 0.000002422 0.000005094 -0.000011334 0.000004369 0.000000623 0.000008431 0.000002748 0.000005482 -0.000000324 0.000004697 -0.000000074 -0.000003973 -0.000001911 -0.000001063 -0.000002297 -0.000002582 0.000002501 0.000015360 -0.000004037 0.000007784 -0.000006760 -0.000002338 -0.000013165 0.000005568 -0.000001624 0.000002118 0.000002816 0.000002930 0.000003901 -0.000000001 0.000000671 -0.000005288 0.000002715 -0.000001068 -0.000003693 0.000000748 0.000002658 0.000001100 0.000000438 -0.000001150 -0.000003693 0.000001711 0.000000341 -0.000001366 -0.000001433 0.000002034 -0.000001053 -0.000000432 -0.000000780 0.000002518 -0.000001441 -0.000000586 0.000001106 276.20149999999984 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187474 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10441.inp" -scrdir="/scratch/" chk=000187474-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 000187474 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 16 12 12 12 12 12 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 15.9949146 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 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 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 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| 0.000077 0.000026 0.010636 0.002464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.062968e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.8213739614 244 576 244 75 75 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.838884 0.000000 7.517539 4.181885 0.000000 1.518138 3.055202 6.307210 0.000000 1.532356 4.240125 7.221186 1.490969 0.000000 2.857904 2.387420 4.888473 1.498132 2.421950 0.000000 2.870343 5.259171 7.643216 2.424445 1.503684 3.031538 0.000000 3.707072 3.723675 5.162298 2.366486 2.682831 1.448215 2.541983 0.000000 3.840318 1.405033 3.692064 2.657116 3.716706 1.404033 4.430713 2.464774 0.000000 3.677082 4.949502 6.631611 2.666329 2.331855 2.562979 1.385954 1.495356 3.839625 0.000000 5.182703 2.469917 2.426537 3.911548 4.818835 2.466418 5.265903 2.865416 1.420201 4.360671 0.000000 5.081359 4.224388 4.324773 3.706902 4.074297 2.470203 3.812133 1.427262 2.820453 2.537515 2.457207 0.000000 5.674422 3.743971 2.922655 4.298068 4.940339 2.835547 4.993085 2.461099 2.440079 3.828401 1.419248 1.403616 0.000000 6.324133 2.905019 1.276940 5.169764 6.158192 3.819044 6.724354 4.354949 2.517750 5.850249 1.489668 3.828948 2.540808 0.000000 5.179773 1.406511 3.668776 4.460568 5.624599 3.683652 6.634371 4.892725 2.429247 6.226976 2.849376 5.097330 4.267143 2.503628 0.000000 6.224610 2.423494 2.410182 5.299651 6.406218 4.208339 7.232620 5.128315 2.806705 6.584350 2.485448 4.940454 3.812712 1.463754 1.380514 0.000000 5.575124 2.387860 4.971585 5.195064 6.348978 4.767528 7.523387 6.107371 3.706575 7.324824 4.317233 6.482367 5.730784 3.904777 1.477740 2.563220 0.000000 6.987386 3.717257 5.339406 6.602974 7.767445 6.102327 8.924454 7.385932 4.935141 8.663861 5.284668 7.609817 6.695538 4.515204 2.523464 3.053314 1.423082 0.000000 4.858092 2.719835 6.177856 4.841564 5.905232 4.829872 7.208950 6.266049 4.117915 7.274611 5.082195 6.927323 6.430824 5.010246 2.515140 3.819746 1.423357 2.451448 0.000000 7.672211 4.841120 6.735704 7.508394 8.635933 7.211593 9.880315 8.562652 6.155502 9.759498 6.636203 8.902209 8.053373 5.920939 3.813663 4.459089 2.457561 1.408200 2.825124 0.000000 5.806379 4.128124 7.417530 6.023357 7.014087 6.176289 8.368539 7.621587 5.524872 8.554666 6.477825 8.329192 7.836583 6.306846 3.809184 5.014820 2.458316 2.824534 1.409811 2.445233 0.000000 7.168506 5.012052 7.663693 7.267107 8.313438 7.250094 9.640416 8.672500 6.408480 9.718149 7.152835 9.226041 8.560147 6.696931 4.321781 5.279251 2.844072 2.449384 2.449644 1.415591 1.413843 0.000000 2.108879 3.594207 6.714813 1.102739 2.190940 2.148417 2.614880 2.739943 3.210837 2.827857 4.369327 4.014844 4.669011 5.613886 4.942549 5.762770 5.637175 7.001638 5.277302 7.877691 6.399219 7.623601 0.000000 2.112941 4.280102 7.044328 2.200684 1.102555 2.642837 2.169360 2.890367 3.750331 2.754755 4.746923 4.109353 4.875098 6.022066 5.573670 6.285123 6.320864 7.710456 5.937067 8.595872 7.054390 8.315419 3.134296 0.000000 3.564160 6.329609 8.690212 3.411364 2.339713 4.125783 1.094784 3.548920 5.525460 2.188280 6.334298 4.710194 5.970746 7.801616 7.713164 8.327218 8.559430 9.968959 8.167093 10.884057 9.267504 10.575776 3.465764 2.911991 0.000000 4.741285 5.878581 7.027594 3.738303 3.365490 3.512405 2.155108 2.210087 4.666972 1.097255 4.936901 2.719913 4.117854 6.406185 7.090208 7.302256 8.265262 9.567103 8.299069 10.711343 9.599973 10.733106 3.763956 3.719790 2.536639 0.000000 5.868392 5.320026 4.994971 4.542738 4.690784 3.464678 4.106710 2.183031 3.916230 2.741506 3.447612 1.095803 2.169885 4.708955 6.170126 5.925467 7.569394 8.673222 8.021113 9.979894 9.421532 10.320990 4.760107 4.724493 4.823164 2.471712 0.000000 6.766445 4.615888 2.583757 5.391471 5.997831 3.929667 5.962260 3.464248 3.417499 4.723788 2.151923 2.188572 1.094845 2.717520 4.895210 4.155660 6.372187 7.176232 7.224520 8.570612 8.612343 9.215756 5.727575 5.883952 6.889819 4.833400 2.528820 0.000000 7.232571 3.412195 2.651452 6.365805 7.473361 5.299678 8.322602 6.198800 3.898441 7.664284 3.472155 5.922165 4.705271 2.184179 2.145884 1.091854 2.833863 2.780101 4.232052 4.138691 5.224330 5.193982 6.812857 7.319871 9.417006 8.358302 6.860789 4.869467 0.000000 7.691756 4.120782 4.762079 7.135734 8.317823 6.432502 9.377846 7.597279 5.140267 8.964586 5.192096 7.616669 6.551245 4.160084 2.755029 2.752699 2.191087 1.094704 3.449683 2.163846 3.919097 3.434703 7.524404 8.231912 10.450373 9.792202 8.634822 6.872690 2.123193 0.000000 3.772894 2.335260 6.293069 3.868372 4.875611 4.060151 6.209855 5.507267 3.620620 6.386598 4.798001 6.334248 6.040725 5.048399 2.721352 4.097513 2.178264 3.440927 1.093251 3.918367 2.176734 3.441325 4.345787 4.955319 7.136684 7.441080 7.410676 6.941561 4.739006 4.353955 0.000000 8.764883 5.825203 7.240214 8.568641 9.708671 8.209634 10.935894 9.528236 7.090650 10.766767 7.440681 9.778902 8.844526 6.571249 4.691327 5.119314 3.447009 2.169869 3.920372 1.095256 3.439166 2.180753 8.921228 9.652040 11.950109 11.694869 10.840693 9.270947 4.593245 2.482827 5.013612 0.000000 5.665744 4.749074 8.340027 6.138900 7.008096 6.537696 8.398073 7.980674 6.096515 8.756435 7.187014 8.834616 8.489959 7.180038 4.683845 5.962756 3.447271 3.919714 2.170385 3.439721 1.095186 2.179658 6.485532 7.088153 9.212504 9.829423 9.911404 9.338123 6.257517 5.014280 2.501811 4.347343 0.000000 7.971128 6.076139 8.726019 8.190508 9.194445 8.269157 10.548228 9.702548 7.477640 10.699623 8.246642 10.297643 9.652333 7.782223 5.417217 6.355072 3.939509 3.441248 3.442493 2.182068 2.181796 1.095438 8.520222 9.204306 11.447400 11.729763 11.393221 10.311053 6.211629 4.336021 4.347224 2.513982 2.515036 0.000000 C19H12O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,18,19,12,10,13,7,16,17,8,11,14,5,15,6,9,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.1/rA:34OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s2s6;s7s8;s9;s8;s11s12;s3s11;s2;s14s15;s15;s17;s17;s18;s19;s20s21;s4;s5;s7;s10;s12;s13;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4578411 0.1934480 0.1369431 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= 12246 NPrTT= 64044 LenC2= 10593 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.37D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -955.254363554748 -954.615943190784 0.638420363964 -955.264369795708 -0.648426604924 -955.505495458187 -0.241125662479 -955.522438094719 -0.016942636532 -955.535441651279 -0.013003556561 -955.535909635133 -0.000467983854 -955.536321011714 -0.000411376581 -955.536499663813 -0.000178652099 -955.536630426366 -0.000130762553 -955.536671807518 -0.000041381153 -955.536676747953 -0.000004940435 -955.536634517572 0.000042230381 -955.536633944420 0.000000573152 -955.536635049718 -0.000001105298 -955.536635095584 -0.000000045867 -955.536635198437 -0.000000102852 -955.536635208321 -0.000000009884 -955.536635208705 -0.000000000384 -955.536635208779 -0.000000000074 -955.536635208804 -0.000000000025 -955.536635209 21 9.509231806306e+02 -5.427446920310e+03 1.920165730510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084186. 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= 29890 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= 1.27D-14 1.00D-09 XBig12= 1.11D+03 2.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 4.08D+02 3.27D+00. 102 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.80D+00 1.28D-01. 102 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.42D-03 4.88D-03. 93 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.83D-07 4.77D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.99D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.70D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.144 -6.692 278.020 -0.177 -0.975 89.981 591.400 -19.524 727.131 -3.490 -1.137 146.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.800S 2017-10-12T06:49:27.000+02:00 -18.84633 -18.79852 -18.73951 -10.00543 -9.99919 -9.98685 -9.96917 -9.96710 -9.95150 -9.95122 -9.94349 -9.94118 -9.93903 -9.93810 -9.93074 -9.92789 -9.92657 -9.92414 -9.92318 -9.92171 -9.92118 -9.92082 -1.03229 -0.97267 -0.93236 -0.82168 -0.79915 -0.77007 -0.75338 -0.71902 -0.71182 -0.69197 -0.68690 -0.65191 -0.61601 -0.60780 -0.58065 -0.56305 -0.55505 -0.53294 -0.52801 -0.49856 -0.49083 -0.48549 -0.46310 -0.44903 -0.43666 -0.43275 -0.42676 -0.41998 -0.41457 -0.41112 -0.39930 -0.39041 -0.38759 -0.37576 -0.35964 -0.35718 -0.35385 -0.34914 -0.34487 -0.34079 -0.33226 -0.32739 -0.32124 -0.30799 -0.29347 -0.26862 -0.25967 -0.24344 -0.23819 -0.22786 -0.22311 -0.21664 -0.19894 -0.11479 -0.09448 -0.05861 -0.05307 -0.04276 -0.01784 -0.01153 0.00193 0.03250 0.03900 0.08226 0.08581 0.09603 0.10261 0.10516 0.11065 0.11395 0.11928 0.12156 0.13022 0.13616 0.14418 0.15158 0.15554 0.15852 0.17191 0.18442 0.18641 0.19226 0.20507 0.20928 0.21193 0.22154 0.22746 0.23273 0.24064 0.25213 0.25271 0.26038 0.26216 0.26598 0.26777 0.28155 0.28447 0.28960 0.29363 0.29740 0.30444 0.30741 0.31543 0.32301 0.32520 0.32949 0.33336 0.33881 0.34586 0.34833 0.35348 0.35610 0.36257 0.36765 0.37326 0.37564 0.37976 0.38232 0.38623 0.38973 0.39384 0.40013 0.40447 0.41118 0.41567 0.42294 0.42937 0.43265 0.44072 0.45882 0.46210 0.46609 0.46759 0.48054 0.48790 0.50163 0.51228 0.52383 0.53054 0.54682 0.56496 0.56857 0.57994 0.58835 0.59642 0.60136 0.61218 0.63175 0.63976 0.65369 0.67798 0.68192 0.69332 0.71779 0.73278 0.75410 0.76291 0.77536 0.79804 0.81832 0.83461 0.83925 0.84986 0.87959 0.89208 0.89690 0.91240 0.91873 0.93483 0.93916 0.95194 0.95905 0.97027 0.97745 0.98784 0.99113 1.01652 1.04068 1.06088 1.06916 1.10325 1.11732 1.13383 1.15074 1.15905 1.18508 1.19862 1.20690 1.23804 1.25617 1.29497 1.31332 1.33088 1.35918 1.41685 1.44157 1.49260 1.64323 1.68826 1.75704 22.24045 22.38841 22.45372 22.47397 22.50965 22.53944 22.54176 22.55676 22.59083 22.59363 22.61383 22.65501 22.66545 22.68292 22.68827 22.73022 22.74795 22.76749 22.78977 41.48553 41.51532 41.56795 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 O C C C C C 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 -0.220519 -0.280836 -0.243914 -0.284182 -0.202558 0.233958 -0.229992 0.381992 -0.005312 -0.344889 0.237191 -0.468857 -0.421221 0.107650 0.281812 -0.430088 0.317378 -0.372801 -0.360932 -0.238273 -0.224170 -0.235470 0.260374 0.254172 0.248157 0.242955 0.247703 0.284440 0.250571 0.230580 0.281174 0.233120 0.235431 0.235358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.220519 -0.280836 -0.243914 -0.023808 0.051614 0.233958 0.018165 0.381992 -0.005312 -0.101934 0.237191 -0.221154 -0.136782 0.107650 0.281812 -0.179517 0.317378 -0.142221 -0.079758 -0.005153 0.011261 -0.000112 0.00000 -3.45706660e-01 -8.80310954e-01 -1.56332261e-01 3.36143837e+02 -6.69189338e+00 2.78020249e+02 -1.77334067e-01 -9.74604073e-01 8.99806741e+01 -6.7339 -2.3647 -0.0009 -0.0008 0.0005 1.2290 26.2305 42.7772 72.9871 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 26.2235 42.7515 72.9857 75.6816 100.3808 143.2906 164.8646 192.4180 204.9065 252.4349 278.2760 293.8858 322.4372 341.7651 388.5170 398.3839 405.0742 442.5262 454.0099 482.7339 485.5979 501.7548 571.7006 581.1134 602.7426 614.8977 621.6083 636.4579 644.2323 684.2973 691.9991 705.1399 726.3484 761.7489 778.7061 785.2476 816.8540 822.8581 850.3229 852.2650 865.5573 877.6313 936.1786 940.9284 948.9647 957.6890 987.6236 989.0336 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