Gaussian 09 GINC-KIMIK2034 CBGUSER 000287824 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.17910319999987 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25077.inp" -scrdir="/scratch/" chk=000287824.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 000287824 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 19 16 16 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 1 18.9984033 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 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 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 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 5 7 5 6 7 9 21 8 22 23 10 11 24 25 12 13 11 14 15 18 26 19 27 16 28 17 29 17 30 31 20 32 20 33 1.3344 1.4572 1.4651 1.2095 1.5209 1.5119 1.5238 1.4844 1.0984 1.5309 1.1082 1.1121 1.4877 1.5037 1.113 1.1104 1.4054 1.4043 1.4076 1.406 1.4041 1.3956 1.099 1.3963 1.0898 1.394 1.095 1.3961 1.0884 1.4002 1.0886 1.0907 1.3978 1.0894 1.3987 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 2 2 4 4 9 4 4 4 8 8 22 3 3 4 6 6 6 11 11 24 5 5 12 7 7 11 8 8 10 9 9 18 9 9 19 10 10 16 11 11 17 14 14 17 15 15 16 12 12 20 13 13 20 1 1 18 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 6 7 6 7 7 9 21 9 21 21 8 22 23 22 23 23 4 10 10 11 24 25 24 25 25 12 13 13 11 14 14 10 15 15 18 26 26 19 27 27 16 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 18 19 19 115.1362 116.3704 120.8502 120.9854 113.2064 117.0099 112.5895 122.4706 117.9929 115.2118 110.0766 110.9622 109.1466 110.8987 110.6284 105.0159 122.3759 122.9906 114.6335 112.6839 109.9699 109.3693 108.5525 110.5906 105.4178 120.549 119.1448 120.3015 122.0829 118.0452 119.8702 121.2931 119.3303 119.3679 120.3595 119.0554 120.5786 120.3044 120.277 119.4185 120.416 118.9101 120.6738 120.2884 120.0307 119.6809 119.6522 120.1746 120.1731 120.4042 119.7897 119.806 117.8824 120.6501 121.4667 117.9094 120.8362 121.2544 118.4908 118.2673 123.2419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 5 5 6 6 2 2 4 4 21 21 4 4 4 22 22 22 23 23 23 3 3 4 4 6 6 24 24 25 25 5 5 13 13 5 5 12 12 7 7 14 14 7 7 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 14 14 30 30 12 12 32 32 13 13 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 9 21 9 21 8 22 23 8 22 23 8 22 23 3 10 3 10 3 10 12 13 12 13 12 13 11 24 25 11 24 25 11 24 25 11 14 11 14 10 15 10 15 10 15 18 26 18 26 19 27 19 27 8 15 8 15 16 28 16 28 17 29 17 29 20 32 20 32 20 33 20 33 17 30 17 30 16 31 16 31 15 31 15 31 1 19 1 19 1 18 1 18 -153.5319 1.9796 -0.1416 155.3699 164.3317 41.1886 -74.0703 96.9424 -26.2007 -141.4596 -58.362 178.4948 63.236 -5.7447 174.1926 62.2365 -117.8262 -142.4963 37.441 8.5593 -170.6522 -59.534 121.2545 144.329 -34.8824 49.773 -71.4784 173.2076 172.9533 51.702 -63.6121 -70.9383 167.8104 52.4963 171.4352 -8.0796 -8.5017 171.9835 -22.3451 158.739 99.7096 -79.2062 -145.0984 35.9858 -178.9744 1.9527 0.2279 -178.8449 179.2292 -0.8751 0.0157 179.9114 1.2587 -179.8259 -179.2352 -0.3197 179.9377 -0.0005 0.4118 -179.5264 179.0025 -1.0573 0.0656 -179.9942 -0.23 -179.9219 178.8286 -0.8633 -0.2416 179.8387 179.8618 -0.0579 -0.2444 179.8564 179.6927 -0.2064 0.1017 -179.9819 -179.8388 0.0777 -0.0127 -179.9291 179.8865 -0.03 -179.9546 -0.0056 -0.2654 179.6837 -179.8097 0.2412 0.1097 -179.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9598 LenP2D= 31630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00774 0.00937 0.01225 0.01380 0.01680 0.01689 0.02065 0.02067 0.02077 0.02085 0.02086 0.02101 0.02111 0.02112 0.02117 0.02125 0.02129 0.02134 0.02139 0.02149 0.02259 0.02626 0.03015 0.03502 0.03771 0.04297 0.05277 0.05960 0.07882 0.07971 0.09305 0.11396 0.14112 0.14867 0.15788 0.15993 0.16000 0.16000 0.16000 0.16002 0.16008 0.16130 0.16658 0.18896 0.19355 0.20672 0.21995 0.22005 0.22600 0.23244 0.23531 0.23977 0.24621 0.24917 0.25004 0.25170 0.27275 0.27308 0.28567 0.29988 0.30619 0.31556 0.32271 0.32331 0.32555 0.32763 0.33031 0.33544 0.33842 0.33896 0.34245 0.34741 0.34856 0.34909 0.34978 0.34997 0.35035 0.36730 0.39896 0.41428 0.41548 0.41976 0.44118 0.44934 0.45258 0.45395 0.45732 0.46008 0.46210 0.48203 0.50496 0.91141 RFO step: Lambda=-7.79114014D-08. 1 2 0.00064905 0.00000018 0.00000075 0.00000075 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 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 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 2.66566 2.83619 2.83529 2.39137 2.90116 2.87778 2.86661 2.82083 2.08326 2.92114 2.08783 2.09210 2.83168 2.87720 2.09812 2.08864 2.68230 2.68356 2.69870 2.68599 2.67478 2.66561 2.06468 2.66553 2.07273 2.65654 2.06925 2.66795 2.07239 2.67888 2.06917 2.07076 2.65544 2.06646 2.65676 2.06661 2.01842 2.03879 2.07125 2.09963 2.00148 2.06676 1.97610 2.20955 1.97497 1.99785 1.91455 1.91429 1.90452 1.93746 1.91920 1.87318 2.13183 2.13080 2.02054 1.95078 1.90457 1.92356 1.90610 1.91984 1.85645 2.12737 2.07050 2.08482 2.12556 2.06124 2.09634 2.10487 2.10746 2.07081 2.10070 2.07448 2.10800 2.10993 2.09293 2.08032 2.10432 2.05770 2.12116 2.11147 2.08133 2.09039 2.08600 2.10009 2.09708 2.09739 2.09129 2.09449 2.06734 2.12012 2.09572 2.05763 2.12833 2.09720 2.07095 2.06645 2.14575 -2.64001 0.00403 -0.01256 2.63148 2.84978 0.71751 -1.32987 1.67361 -0.45866 -2.50604 -0.98177 -3.11404 1.12176 -0.17133 2.97674 1.02176 -2.11336 -2.61462 0.53346 0.21706 -2.89038 -1.02556 2.15019 2.61910 -0.48834 0.92349 -1.18659 3.06411 3.04189 0.93182 -1.10068 -1.17111 3.00200 0.96950 3.11517 -0.03598 -0.03290 3.09913 -0.46342 2.68800 1.64576 -1.48600 -2.60616 0.54527 -3.12044 0.02442 -0.01327 3.13158 3.12981 -0.01152 0.02151 -3.11981 0.00781 3.13978 -3.12403 0.00793 -3.13330 0.00613 -0.00110 3.13834 3.12235 -0.02180 -0.00960 3.12943 -0.00293 3.14139 3.13534 -0.00352 -0.01303 3.13778 3.12829 -0.00408 -0.00423 3.14034 3.13960 0.00099 0.00440 3.14109 -3.13462 0.00207 0.00263 -3.13406 3.14124 0.00456 -3.13892 0.01175 -0.00001 -3.13253 -3.13635 -0.00381 -0.00381 3.12873 -0.00006 0.00003 0.00002 0.00014 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -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 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00012 0.00001 0.00009 0.00008 0.00003 -0.00001 -0.00006 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00003 0.00005 0.00006 0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00006 0.00003 0.00005 0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00006 0.00008 -0.00017 0.00002 0.00011 0.00010 0.00001 0.00027 -0.00025 -0.00009 -0.00008 -0.00006 0.00004 -0.00002 0.00003 0.00008 0.00000 -0.00006 0.00005 -0.00009 -0.00007 0.00007 0.00001 0.00003 0.00005 0.00006 -0.00007 0.00000 0.00000 -0.00003 0.00003 -0.00008 0.00010 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00017 -0.00004 -0.00023 0.00000 0.00011 0.00002 0.00012 0.00023 0.00013 0.00020 0.00031 0.00021 -0.00042 -0.00052 -0.00043 -0.00052 -0.00056 -0.00066 0.00034 0.00058 0.00015 0.00039 0.00038 0.00062 0.00042 0.00051 0.00045 0.00029 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-0.00005 0.00009 0.00000 -0.00001 0.00013 0.00003 0.00001 0.00015 0.00005 -0.00032 -0.00034 -0.00028 -0.00031 -0.00033 -0.00035 0.00030 0.00050 0.00001 0.00021 0.00061 0.00081 0.00052 0.00071 0.00059 0.00033 0.00051 0.00040 0.00053 0.00072 0.00060 0.00017 0.00026 0.00019 0.00029 -0.00069 -0.00075 -0.00092 -0.00097 -0.00081 -0.00086 -0.00003 0.00002 -0.00023 -0.00018 0.00013 -0.00004 0.00032 0.00015 0.00034 0.00040 0.00025 0.00030 -0.00021 -0.00017 -0.00012 -0.00008 -0.00020 -0.00011 -0.00025 -0.00016 -0.00007 -0.00006 -0.00012 -0.00011 -0.00010 -0.00004 0.00007 0.00013 -0.00011 -0.00005 -0.00016 -0.00010 0.00003 0.00003 -0.00007 -0.00006 0.00016 0.00016 0.00010 0.00010 -0.00038 0.00031 -0.00039 0.00029 0.00046 -0.00022 0.00041 -0.00028 2.66552 2.83632 2.83529 2.39151 2.90106 2.87788 2.86665 2.82081 2.08330 2.92115 2.08783 2.09207 2.83177 2.87721 2.09811 2.08862 2.68231 2.68360 2.69874 2.68597 2.67475 2.66556 2.06469 2.66546 2.07273 2.65659 2.06924 2.66798 2.07241 2.67888 2.06918 2.07076 2.65550 2.06652 2.65682 2.06666 2.01838 2.03885 2.07120 2.09967 2.00148 2.06696 1.97630 2.20977 1.97476 1.99763 1.91447 1.91419 1.90452 1.93744 1.91928 1.87331 2.13185 2.13077 2.02054 1.95070 1.90445 1.92367 1.90606 1.91988 1.85654 2.12745 2.07050 2.08473 2.12560 2.06114 2.09640 2.10476 2.10764 2.07074 2.10071 2.07458 2.10790 2.10997 2.09298 2.08024 2.10430 2.05774 2.12115 2.11151 2.08129 2.09039 2.08599 2.10009 2.09710 2.09739 2.09127 2.09452 2.06748 2.12007 2.09563 2.05775 2.12825 2.09715 2.07105 2.06657 2.14552 -2.63981 0.00364 -0.01240 2.63106 2.84974 0.71760 -1.32988 1.67360 -0.45853 -2.50601 -0.98176 -3.11390 1.12181 -0.17165 2.97640 1.02147 -2.11366 -2.61495 0.53310 0.21736 -2.88988 -1.02554 2.15040 2.61971 -0.48753 0.92401 -1.18588 3.06470 3.04222 0.93233 -1.10028 -1.17059 3.00271 0.97010 3.11533 -0.03572 -0.03271 3.09942 -0.46411 2.68726 1.64484 -1.48697 -2.60696 0.54441 -3.12047 0.02443 -0.01350 3.13140 3.12994 -0.01156 0.02183 -3.11966 0.00816 3.14018 -3.12379 0.00823 -3.13352 0.00596 -0.00122 3.13826 3.12215 -0.02191 -0.00985 3.12927 -0.00300 3.14133 3.13522 -0.00363 -0.01313 3.13774 3.12837 -0.00395 -0.00434 3.14029 3.13944 0.00089 0.00442 3.14112 -3.13468 0.00201 0.00279 -3.13390 3.14135 0.00466 -3.13930 0.01206 -0.00041 -3.13224 -3.13588 -0.00403 -0.00340 3.12845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000015 0.002362 0.000649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 5 7 5 6 7 9 21 8 22 23 10 11 24 25 12 13 11 14 15 18 26 19 27 16 28 17 29 17 30 31 20 32 20 33 1.4106 1.5008 1.5004 1.2655 1.5352 1.5229 1.5169 1.4927 1.1024 1.5458 1.1048 1.1071 1.4985 1.5225 1.1103 1.1053 1.4194 1.4201 1.4281 1.4214 1.4154 1.4106 1.0926 1.4105 1.0968 1.4058 1.095 1.4118 1.0967 1.4176 1.095 1.0958 1.4052 1.0935 1.4059 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 2 2 4 4 9 4 4 4 8 8 22 3 3 4 6 6 6 11 11 24 5 5 12 7 7 11 8 8 10 9 9 18 9 9 19 10 10 16 11 11 17 14 14 17 15 15 16 12 12 20 13 13 20 1 1 18 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 6 7 6 7 7 9 21 9 21 21 8 22 23 22 23 23 4 10 10 11 24 25 24 25 25 12 13 13 11 14 14 10 15 15 18 26 26 19 27 27 16 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 18 19 19 115.6471 116.8138 118.6741 120.3001 114.6761 118.4164 113.2222 126.598 113.1577 114.4684 109.6955 109.6807 109.1212 111.0084 109.962 107.3255 122.1449 122.0856 115.7684 111.7717 109.1236 110.2117 109.2117 109.9989 106.3665 121.8891 118.6309 119.4514 121.7857 118.1006 120.1114 120.6004 120.7486 118.6486 120.3613 118.8588 120.7797 120.8904 119.9162 119.1935 120.5688 117.8976 121.5335 120.9781 119.2515 119.7703 119.5192 120.3266 120.154 120.1716 119.8223 120.0055 118.4498 121.4741 120.076 117.8933 121.9442 120.1604 118.6565 118.399 122.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 5 5 6 6 2 2 4 4 21 21 4 4 4 22 22 22 23 23 23 3 3 4 4 6 6 24 24 25 25 5 5 13 13 5 5 12 12 7 7 14 14 7 7 11 11 8 8 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 14 14 30 30 12 12 32 32 13 13 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 9 21 9 21 8 22 23 8 22 23 8 22 23 3 10 3 10 3 10 12 13 12 13 12 13 11 24 25 11 24 25 11 24 25 11 14 11 14 10 15 10 15 10 15 18 26 18 26 19 27 19 27 8 15 8 15 16 28 16 28 17 29 17 29 20 32 20 32 20 33 20 33 17 30 17 30 16 31 16 31 15 31 15 31 1 19 1 19 1 18 1 -151.2616 0.2311 -0.7198 150.7728 163.2804 41.1101 -76.1962 95.891 -26.2794 -143.5856 -56.2512 -178.4216 64.2721 -9.8167 170.5546 58.5423 -121.0864 -149.8065 30.5648 12.4368 -165.6064 -58.7601 123.1967 150.0635 -27.9797 52.9122 -67.9864 175.5604 174.2877 53.3891 -63.0641 -67.0998 172.0017 55.5485 178.4859 -2.0617 -1.8852 177.5672 -26.5521 154.0112 94.2952 -85.1415 -149.3217 31.2416 -178.7878 1.3989 -0.7602 179.4265 179.3247 -0.6599 1.2327 -178.7519 0.4477 179.896 -178.9939 0.4544 -179.5249 0.3515 -0.063 179.8134 178.8977 -1.2493 -0.5498 179.3032 -0.1678 179.9884 179.6419 -0.2019 -0.7466 179.7818 179.2381 -0.2335 -0.2423 179.9285 179.8859 0.0567 0.2519 179.9711 -179.6004 0.1188 0.1505 -179.5682 179.9801 0.2613 -179.8468 0.6733 -0.0008 -179.4807 -179.6994 -0.2183 -0.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.17910319999987 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.386965 0.000000 5.944824 2.835351 0.000000 6.536937 1.457191 2.399732 0.000000 5.578223 1.465136 3.198691 1.520934 0.000000 7.933621 2.506159 3.589416 1.511885 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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 1.13091 0.86137 1.02341 0.90482 1.26172 1.25430 1.43373 0.40757 0.40274 0.49133 1.13263 0.85895 0.97049 0.97223 1.05656 1.20918 1.08297 0.27596 0.39276 0.30828 1.13245 0.85918 0.97394 0.85153 1.14432 1.21105 1.04895 0.32671 0.37260 0.24078 1.17436 0.81372 0.75686 0.49723 0.83959 0.86174 0.86456 -0.09524 -0.01018 0.00972 1.17437 0.81385 0.75639 0.64198 0.88729 0.88280 0.81661 0.07001 0.15386 0.17281 1.17423 0.81415 0.72058 0.68047 0.88089 0.89809 0.90689 0.12894 0.16770 0.20758 1.17449 0.81356 0.78652 0.37102 0.84175 0.85909 0.81858 0.09742 0.12545 0.09907 1.17421 0.81418 0.72072 0.66023 0.91851 0.87481 0.89982 0.23315 0.11000 0.16287 1.17430 0.81392 0.75403 0.39226 0.84754 0.85297 0.92936 0.05577 -0.00005 -0.25321 1.17429 0.81371 0.75067 0.46735 0.87024 0.90228 0.86526 0.03935 -0.01059 -0.00440 1.17437 0.81375 0.75945 0.39812 0.87267 0.88670 0.83478 -0.05436 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-111.1679 -3.2105 2.5656 7.5849 0.8316 -1.7676 0.9361 -3.2105 2.5656 7.5849 73.2360 -27.1052 16.8386 39.1167 -1.2718 12.1666 -21.6016 -9.4814 3.9174 0.8492 -5334.7194 -1606.6944 -792.0188 -240.5477 207.4610 -101.1648 30.8348 46.5001 -29.3175 -1121.1326 -919.7110 -386.7012 -3.2787 -4.0901 13.6353 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 0 255.17910319999987 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.570297 0.000000 6.186348 2.887056 0.000000 6.752070 1.500848 2.438285 0.000000 5.700128 1.500371 3.195746 1.535228 0.000000 8.106489 2.559327 3.689502 1.522857 2.630518 0.000000 6.618816 2.570541 1.265458 1.516946 2.647264 2.559120 0.000000 8.372133 3.869742 4.257847 2.509046 3.473582 1.545801 2.992688 0.000000 4.208068 2.571167 3.323454 2.705125 1.492720 3.998616 3.192507 4.577653 0.000000 7.447136 3.908656 2.421005 2.553993 3.753137 2.895407 1.498458 2.563451 4.295954 0.000000 8.254918 4.402112 3.710596 2.914451 4.075670 2.540388 2.557188 1.522549 4.869248 1.428090 0.000000 3.704497 2.971351 2.996174 3.376823 2.545888 4.858160 3.416813 5.552095 1.419410 4.673330 5.575960 0.000000 3.698253 3.849281 4.521995 3.780698 2.505250 4.831672 4.269449 5.089535 1.420077 5.078839 5.439661 2.452242 0.000000 7.730804 5.070408 2.846252 3.854240 4.957401 4.296058 2.504409 3.867267 5.219456 1.421363 2.469085 5.323577 5.948514 0.000000 9.215898 5.816718 4.866201 4.329743 5.441388 3.824901 3.836207 2.554459 6.138697 2.445636 1.415434 6.831278 6.555275 2.819821 0.000000 8.746216 6.334190 4.251803 5.008917 6.124250 5.157645 3.806525 4.375303 6.415103 2.455374 2.852861 6.624732 6.976374 1.405778 2.452467 0.000000 9.440922 6.645923 5.087114 5.197251 6.324824 4.964032 4.324814 3.856697 6.809797 2.827139 2.460449 7.284951 7.242855 2.439182 1.411818 1.417602 0.000000 2.421882 4.375712 4.020735 4.723213 3.834621 6.193117 4.584474 6.737749 2.455297 5.685986 6.639623 1.410581 2.830733 6.109607 7.785508 7.336905 8.093915 0.000000 2.419250 5.021589 5.264100 5.023161 3.811853 6.172792 5.254164 6.357897 2.462312 6.022878 6.521606 2.842381 1.410538 6.660404 7.538309 7.652489 8.050223 2.469764 0.000000 1.410604 5.193058 5.020320 5.368150 4.289593 6.715842 5.347789 7.048351 2.797465 6.254333 7.022094 2.419267 2.412805 6.702776 8.072028 7.791993 8.418079 1.405197 1.405896 0.000000 6.214370 2.184214 4.248300 2.214363 1.102414 2.718676 3.540498 3.478260 2.192422 4.432718 4.424292 3.441032 2.695773 5.731743 5.724662 6.778094 6.772574 4.610861 4.086092 4.830804 0.000000 8.350603 2.695652 4.543028 2.161715 2.703501 1.104834 3.498734 2.198796 4.170951 3.961414 3.499760 5.173876 4.883625 5.374813 4.700859 6.217986 5.933898 6.511385 6.283565 6.945728 2.377575 0.000000 8.906627 2.945530 3.839833 2.156218 3.471563 1.107094 2.843731 2.187157 4.825010 3.109292 2.851237 5.479236 5.801830 4.372329 4.004826 5.198278 5.043336 6.847360 7.110193 7.523111 3.671960 1.781804 0.000000 7.847572 4.090250 4.649505 2.810412 3.290798 2.178702 3.427463 1.110277 4.228799 3.104955 2.159488 5.381097 4.446848 4.360804 3.030385 4.846196 4.302774 6.458598 5.696886 6.556856 3.100243 2.487892 3.094796 0.000000 9.441375 4.717776 5.242882 3.471987 4.434786 2.188982 3.988839 1.105259 5.618897 3.418993 2.165826 6.624638 6.079088 4.598887 2.698998 4.870131 4.088456 7.828696 7.367968 8.117921 4.282334 2.563231 2.500665 1.773664 0.000000 4.598832 2.592553 2.455387 3.202479 2.753017 4.704498 3.123151 5.587673 2.169209 4.524028 5.550950 1.092580 3.436138 5.137054 6.845188 6.513816 7.258548 2.181931 3.934812 3.419347 3.759230 5.095573 5.120901 5.630468 6.627773 0.000000 4.583167 4.176962 5.146273 3.941385 2.706380 4.678100 4.639844 4.768581 2.184793 5.261370 5.328988 3.447211 1.096839 6.251798 6.371658 7.152659 7.203920 3.927503 2.168395 3.408376 2.478893 4.581698 5.735864 3.956421 5.650171 4.341684 0.000000 7.346302 5.144034 2.480436 4.164921 5.152845 4.893639 2.663163 4.724563 5.208844 2.162347 3.446305 5.017841 6.031679 1.094999 3.914359 2.187547 3.444035 5.678884 6.593499 6.405960 6.063868 5.954711 4.932576 5.187385 5.534674 4.732464 6.513832 0.000000 9.957970 6.430682 5.836611 4.960450 5.995270 4.180473 4.725314 2.752418 6.792449 3.439870 2.173273 7.627685 7.094846 3.916447 1.096661 3.444402 2.175641 8.606657 8.130463 8.800575 6.093351 4.879173 4.376804 3.115797 2.492337 7.693389 6.753179 5.010991 0.000000 9.168703 7.241838 4.908222 5.983801 7.062308 6.218648 4.678568 5.470231 7.225112 3.448892 3.947808 7.291350 7.767732 2.174759 3.444519 1.094956 2.183565 7.870162 8.310271 8.333815 7.772205 7.289650 6.214065 5.918431 5.944456 7.159657 8.014522 2.531361 4.348082 0.000000 10.322675 7.723295 6.160233 6.264011 7.371730 5.933708 5.420575 4.728945 7.842797 3.922917 3.448877 8.336810 8.192545 3.432894 2.175487 2.182666 1.095797 9.095035 8.955936 9.355463 7.766220 6.858052 5.983591 5.121596 4.787499 8.336363 8.099172 4.355331 2.501288 2.515622 0.000000 2.645789 5.032078 4.361602 5.469582 4.732094 6.979665 5.159090 7.581233 3.455249 6.276811 7.364775 2.190038 3.923973 6.529000 8.485620 7.771327 8.668147 1.093526 3.450581 2.170374 5.575534 7.356213 7.524669 7.394279 8.676181 2.540649 5.020687 5.932402 9.371844 8.193497 9.661553 0.000000 2.642796 5.997611 6.269623 5.920288 4.699037 6.947827 6.180361 6.981814 3.463630 6.807637 7.178368 3.935677 2.194975 7.416738 8.085706 8.290783 8.598425 3.451130 1.093604 2.171971 4.802172 6.998950 7.941098 6.198458 7.936376 5.028196 2.524326 7.411750 8.594121 8.926532 9.432784 4.337469 0.000000 0.5957677 0.1997464 0.1791740 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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9535 LenP2D= 31279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -904.429490844048 -904.448210419328 -0.018719575281 -904.623894765308 -0.175684345980 -904.661287008516 -0.037392243208 -904.710369535062 -0.049082526546 -904.712733165728 -0.002363630666 -904.713007748780 -0.000274583052 -904.713047700882 -0.000039952102 -904.713050627143 -0.000002926261 -904.713204115085 -0.000153487942 -904.713204690497 -0.000000575412 -904.713204633251 0.000000057245 -904.713204971987 -0.000000338735 -904.713204987964 -0.000000015978 -904.713204989295 -0.000000001331 -904.713204989396 -0.000000000101 -904.713204989390 0.000000000005 -904.713204989 17 9.013350466706e+02 -5.039348260280e+03 1.770039286600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65101011e+00 1.10917775e-01 1.50041835e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 8 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 1 -0.042125093 -0.043080799 -0.000680009 -0.011708500 0.017731769 -0.023930086 -0.039424526 -0.024213324 -0.064172731 0.016224427 -0.001016131 0.003385393 -0.005802338 -0.004962928 0.009537710 0.002616473 0.010016177 0.000539513 0.032518547 0.025475673 0.059818808 0.003527087 0.008477280 0.009941153 0.004875728 0.006769698 0.001216349 -0.002434851 0.000369157 -0.004002446 0.004035290 0.005578596 0.007674543 0.003635931 0.005861273 -0.013181759 0.001499640 0.002364689 0.004808749 -0.004658725 -0.007019618 -0.008943048 0.002032438 0.000766031 0.002031829 -0.000915820 -0.008520442 -0.006201153 0.010342746 -0.005882202 0.005484959 -0.000219637 0.000198114 -0.002892883 0.000151526 -0.000738552 0.004283906 0.026613093 0.026725358 0.000525151 0.004761011 -0.001543588 0.003682778 -0.002142202 -0.002667741 0.000334617 -0.000502976 -0.003356426 0.000936631 -0.000845575 0.001253443 -0.001678394 -0.001323790 -0.002645670 -0.000559964 -0.002501178 -0.000605509 0.004425860 0.001733330 0.002049375 0.003833676 -0.000865473 0.001123939 0.000097232 0.002677647 0.002975479 0.003616497 0.000955379 -0.003991617 -0.001676687 0.002958867 -0.001866479 0.001092137 -0.002664986 -0.002537964 -0.000972624 -0.003023494 -0.003087063 0.001624295 0.064172731 0.014029025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -904.727739262599 -904.727820685253 -0.000081422653 -904.727819581095 0.000001104157 -904.727965700207 -0.000146119112 -904.727966002003 -0.000000301796 -904.727965157571 0.000000844432 -904.727966773387 -0.000001615816 -904.727966794334 -0.000000020947 -904.727966795135 -0.000000000801 -904.727966795186 -0.000000000050 -904.727966795223 -0.000000000038 -904.727966795 11 9.003193938454e+02 -4.988829604667e+03 1.745397689712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.271595 -18.788262 -18.761580 -9.996872 -9.991431 -9.978579 -9.977739 -9.940247 -9.930098 -9.928528 -9.927985 -9.926163 -9.924911 -9.923001 -9.922691 -9.922055 -9.921595 -9.921061 -9.917161 -9.913987 -1.099423 -0.987297 -0.952067 -0.804914 -0.794427 -0.753064 -0.706373 -0.704600 -0.692578 -0.687329 -0.650877 -0.610626 -0.587548 -0.569762 -0.564719 -0.546299 -0.538688 -0.494993 -0.486697 -0.467532 -0.451432 -0.449722 -0.437380 -0.422939 -0.420056 -0.406334 -0.399479 -0.397409 -0.391654 -0.389134 -0.381683 -0.375838 -0.368657 -0.359170 -0.354600 -0.348429 -0.337872 -0.333206 -0.324703 -0.320075 -0.312800 -0.309102 -0.301986 -0.281590 -0.244935 -0.239511 -0.238277 -0.236157 -0.218754 -0.208449 -0.107457 -0.055380 -0.051357 -0.049471 -0.021533 0.032060 0.043347 0.051444 0.073230 0.086053 0.090476 0.102416 0.104260 0.113789 0.114763 0.122308 0.127049 0.134038 0.143197 0.145706 0.148859 0.153721 0.155333 0.157033 0.171240 0.181232 0.186280 0.203899 0.204761 0.208793 0.213210 0.227367 0.232421 0.237643 0.256561 0.263840 0.265103 0.268627 0.274525 0.281466 0.294432 0.300450 0.305125 0.314612 0.320901 0.327241 0.329799 0.334498 0.337503 0.342129 0.348139 0.350832 0.354935 0.357437 0.366032 0.368959 0.372591 0.378866 0.385765 0.391425 0.393624 0.400306 0.405453 0.411634 0.415861 0.422913 0.426828 0.429332 0.435937 0.458607 0.467509 0.469557 0.491687 0.496131 0.504088 0.511891 0.517467 0.529591 0.546581 0.562009 0.581060 0.590406 0.601906 0.609434 0.615954 0.627509 0.644953 0.658669 0.670984 0.680730 0.709980 0.722781 0.739822 0.753571 0.765488 0.778558 0.815608 0.831371 0.859509 0.886437 0.893796 0.896247 0.901172 0.910164 0.915716 0.928546 0.952688 0.965164 0.969405 0.977722 0.999601 1.005610 1.011290 1.022613 1.048387 1.078143 1.081352 1.106905 1.118230 1.140978 1.148475 1.164650 1.187345 1.199592 1.214889 1.234996 1.253512 1.303315 1.340123 1.342568 1.418096 1.448662 1.471850 1.713021 1.726309 1.931533 22.253529 22.344230 22.475291 22.503247 22.558279 22.559294 22.561927 22.590332 22.605642 22.639819 22.655524 22.669720 22.682901 22.687736 22.694620 22.763825 22.771290 41.537963 41.561894 52.991892 37.167969 29.116895 29.116627 15.953941 15.957676 15.955335 15.955986 15.954256 15.952403 15.955807 15.954251 15.956652 15.954946 15.954270 15.956194 15.955413 15.954557 15.954277 15.954292 15.954428 3.672273 2.282684 2.654784 1.490615 1.558954 1.469769 1.778306 1.653151 1.624420 1.664393 1.708204 1.867385 1.466328 1.500750 1.626802 1.462942 1.705188 1.378689 1.399068 1.924897 1.428174 1.429634 1.364226 1.353644 1.382871 1.350550 1.330018 1.524943 1.290109 2.101100 1.507058 1.623497 1.565486 1.512074 1.508106 1.632714 1.686553 2.014816 1.383515 1.431836 1.673259 1.507520 2.126244 1.822922 1.309028 1.206357 1.246933 2.220991 1.879101 2.220641 1.815359 1.445038 1.593141 1.484941 1.749428 2.118445 2.079000 2.413296 1.313712 1.555732 1.423038 1.462207 1.607104 1.569607 1.394652 1.240749 1.278160 1.370140 1.332289 1.275213 1.268623 1.399036 1.379195 1.498919 1.514360 1.487501 1.479110 1.576048 1.287683 1.251701 1.311136 1.662712 1.265477 1.364367 1.661036 1.479210 1.335464 1.522900 1.382808 1.474369 1.587577 1.343260 1.415405 1.731073 1.611998 1.874590 1.736956 2.135771 1.748638 1.573830 1.848363 1.673432 1.668154 1.929520 1.857994 1.719812 1.577648 1.681008 2.208198 2.360344 1.833076 1.874901 1.941085 1.991532 1.779576 1.813528 1.940528 2.381171 1.993042 2.098257 1.870546 2.131915 2.329764 1.985123 1.953857 2.039136 1.913196 1.907106 2.428914 1.955641 2.295319 2.486386 2.134551 3.309672 2.831368 2.466978 2.272200 1.951615 2.411225 2.337113 2.265987 2.346551 2.271799 2.269852 2.365201 2.145631 2.358718 2.529164 2.762236 2.998539 2.883492 3.051037 3.039254 2.860841 2.853732 2.969663 2.943202 2.903131 3.004052 2.956527 2.947926 2.993798 2.916082 2.956494 2.985980 2.771341 2.953965 3.099233 2.736464 2.878405 2.860836 2.888176 2.621627 2.705776 2.978629 2.686145 2.850918 2.755721 2.775915 2.817332 3.008674 2.895516 2.930897 5.295915 5.215217 6.412808 57.413316 57.407542 57.415324 57.409498 57.408700 57.412783 57.403218 57.407540 57.408794 57.396973 57.381899 57.391323 57.397299 57.391364 57.392498 57.382723 57.383597 105.842439 105.842043 135.434943 9.003193938454D+02 PT2469.700S 2018-04-15T02:33:43.000+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 F O O 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 H -0.171899 -0.259998 -0.161510 0.287652 -0.369958 -0.579524 0.013057 -0.568494 0.433111 0.131827 0.377142 -0.285389 -0.366716 -0.352413 -0.399598 -0.251762 -0.226623 -0.422275 -0.403446 0.332128 0.243127 0.233290 0.241743 0.237603 0.234220 0.299044 0.238520 0.279075 0.244241 0.241165 0.235988 0.261311 0.255361 0.00000 -9.97858 -9.97774 -9.94025 -9.93010 -9.92853 -9.92799 -9.92616 -9.92491 -9.92300 -9.92269 -9.92205 -9.92160 -9.92106 -9.91716 -9.91399 -1.09942 -0.98730 -0.95207 -0.80491 -0.79443 -0.75306 -0.70637 -0.70460 -0.69258 -0.68733 -0.65088 -0.61063 -0.58755 -0.56976 -0.56472 -0.54630 -0.53869 -0.49499 -0.48670 -0.46753 -0.45143 -0.44972 -0.43738 -0.42294 -0.42006 -0.40633 -0.39948 -0.39741 -0.39165 -0.38913 -0.38168 -0.37584 -0.36866 -0.35917 -0.35460 -0.34843 -0.33787 -0.33321 -0.32470 -0.32007 -0.31280 -0.30910 -0.30199 -0.28159 -0.24494 -0.23951 -0.23828 -0.23616 -0.21875 -0.20845 -0.10746 -0.05538 -0.05136 -0.04947 -0.02153 0.03206 0.04335 0.05144 0.07323 0.08605 0.09048 0.10242 0.10426 0.11379 0.11476 0.12231 0.12705 0.13404 0.14320 0.14571 0.14886 0.15372 0.15533 0.15703 0.17124 0.18123 0.18628 0.20390 0.20476 0.20879 0.21321 0.22737 0.23242 0.23764 0.25656 0.26384 0.26510 0.26863 0.27453 0.28147 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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 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 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 1 F 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 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 1.13099 0.86133 1.02565 0.91680 1.23329 1.25550 1.42743 0.42187 0.43399 0.49968 1.13273 0.85887 0.97724 0.97548 1.04252 1.19995 1.06818 0.28770 0.40010 0.31926 1.13255 0.85911 0.97693 0.87431 1.13983 1.20415 1.01762 0.34544 0.38484 0.26866 1.17442 0.81373 0.75358 0.52123 0.83722 0.85200 0.85166 -0.09428 -0.00481 0.01963 1.17442 0.81385 0.75374 0.66004 0.88237 0.86871 0.81270 0.05828 0.15016 0.18468 1.17425 0.81416 0.72169 0.67938 0.88314 0.89477 0.90025 0.13729 0.15958 0.20317 1.17457 0.81361 0.78457 0.40685 0.83702 0.84915 0.79469 0.09325 0.11459 0.10781 1.17424 0.81419 0.72057 0.67067 0.91969 0.86852 0.89457 0.23799 0.11900 0.15362 1.17434 0.81395 0.75353 0.41197 0.84574 0.84088 0.92284 0.03221 0.02014 -0.27671 1.17434 0.81376 0.74880 0.49557 0.86192 0.88745 0.86439 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0.25089 0.50942 0.23151 0.50987 0.23517 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 F O O 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 H -0.206518 -0.262022 -0.203434 0.275630 -0.358951 -0.567691 0.023892 -0.573047 0.461115 0.146520 0.376814 -0.298657 -0.368246 -0.346107 -0.402050 -0.247654 -0.223050 -0.386771 -0.377952 0.321186 0.228438 0.232039 0.245570 0.235848 0.236685 0.297596 0.232685 0.283045 0.238806 0.238482 0.233772 0.259066 0.254962 0.00000 1.82368164e+00 2.09562236e-01 1.57493110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6353 0.5327 4.0031 6.1477 -112.3101 -115.1832 -111.1842 -5.0042 2.8131 8.6253 0.5824 -2.2907 1.7083 -5.0042 2.8131 8.6253 98.7003 -26.1392 20.3995 42.5467 -0.0233 9.4987 -21.5497 -9.4874 3.1485 0.9062 -5855.8047 -1549.5934 -835.7474 -286.3290 268.5641 -79.2572 24.1364 81.6416 -36.0976 -1192.5180 -986.3020 -384.6559 14.0959 11.8622 18.1194 0 -904.7279668 9.406E-9 3.275E-5 0.4330353,-1.7030904,1.270055,-3.7204931,2.0914595,6.4126729 C01 [X(C17H13F1O2)] 1.8236816 0.2095622 1.5749311 @ 0.000026498 0.000058715 0.000005641 -0.000019097 0.000030644 -0.000022040 -0.000071791 -0.000048392 -0.000108210 -0.000040952 -0.000000366 0.000045709 0.000032319 -0.000005748 -0.000055713 0.000056153 0.000023314 -0.000001641 0.000063376 0.000051481 0.000087336 -0.000003888 0.000010968 0.000012550 0.000021641 0.000001880 0.000025177 0.000025939 -0.000016395 0.000008295 0.000024105 0.000002319 0.000037638 -0.000027066 0.000003246 0.000011437 -0.000043725 -0.000006877 0.000016152 -0.000038273 0.000015143 -0.000022669 -0.000013350 -0.000008977 -0.000042389 0.000007943 -0.000009551 -0.000006207 -0.000000696 -0.000016358 -0.000017241 0.000049472 0.000068666 0.000026403 0.000062927 0.000061567 -0.000016590 -0.000076435 -0.000126686 0.000010197 0.000005910 -0.000019687 0.000031928 -0.000004273 -0.000013179 0.000009514 -0.000007579 -0.000014689 0.000001583 -0.000000935 -0.000010560 -0.000013706 0.000006194 -0.000012681 -0.000004394 -0.000013972 0.000001389 -0.000004544 0.000002241 -0.000008389 0.000014592 -0.000005299 0.000001465 -0.000008322 0.000007037 -0.000003233 -0.000005768 -0.000010239 -0.000005253 -0.000016014 -0.000000966 -0.000003509 -0.000016639 -0.000014010 0.000004236 -0.000004819 0.000000790 -0.000004502 0.000022755 255.17910319999987 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000287824 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.17910319999987 0 1 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25664.inp" -scrdir="/scratch/" chk=000287824-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 000287824 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 19 16 16 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 1 18.9984033 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 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 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 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 (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| 0.000277 0.000079 0.080694 0.029632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.3845646553 226 532 226 70 70 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 33 33 33 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 0 255.17910319999987 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.570298 0.000000 6.186348 2.887056 0.000000 6.752069 1.500848 2.438286 0.000000 5.700128 1.500371 3.195747 1.535227 0.000000 8.106489 2.559327 3.689502 1.522857 2.630517 0.000000 6.618816 2.570542 1.265458 1.516947 2.647264 2.559120 0.000000 8.372133 3.869741 4.257847 2.509046 3.473582 1.545800 2.992687 0.000000 4.208068 2.571167 3.323454 2.705125 1.492720 3.998616 3.192508 4.577653 0.000000 7.447135 3.908656 2.421005 2.553993 3.753137 2.895407 1.498458 2.563451 4.295954 0.000000 8.254918 4.402111 3.710595 2.914450 4.075670 2.540388 2.557188 1.522549 4.869248 1.428090 0.000000 3.704497 2.971351 2.996175 3.376823 2.545888 4.858160 3.416813 5.552095 1.419411 4.673329 5.575960 0.000000 3.698253 3.849281 4.521996 3.780697 2.505250 4.831672 4.269449 5.089535 1.420076 5.078838 5.439660 2.452242 0.000000 7.730805 5.070408 2.846252 3.854241 4.957402 4.296058 2.504408 3.867268 5.219457 1.421363 2.469085 5.323578 5.948514 0.000000 9.215898 5.816717 4.866201 4.329743 5.441387 3.824901 3.836206 2.554459 6.138697 2.445635 1.415434 6.831278 6.555275 2.819821 0.000000 8.746216 6.334189 4.251803 5.008917 6.124250 5.157645 3.806525 4.375303 6.415104 2.455374 2.852861 6.624732 6.976374 1.405778 2.452467 0.000000 9.440922 6.645922 5.087114 5.197251 6.324824 4.964032 4.324814 3.856698 6.809797 2.827139 2.460449 7.284951 7.242855 2.439181 1.411818 1.417602 0.000000 2.421883 4.375712 4.020735 4.723212 3.834621 6.193117 4.584475 6.737749 2.455297 5.685986 6.639622 1.410581 2.830733 6.109608 7.785508 7.336905 8.093915 0.000000 2.419250 5.021589 5.264101 5.023160 3.811853 6.172792 5.254164 6.357897 2.462312 6.022878 6.521605 2.842382 1.410538 6.660405 7.538309 7.652489 8.050223 2.469765 0.000000 1.410604 5.193058 5.020321 5.368150 4.289594 6.715842 5.347789 7.048351 2.797465 6.254333 7.022094 2.419268 2.412805 6.702777 8.072028 7.791994 8.418079 1.405197 1.405897 0.000000 6.214370 2.184214 4.248300 2.214363 1.102414 2.718675 3.540498 3.478259 2.192421 4.432717 4.424291 3.441032 2.695773 5.731742 5.724661 6.778093 6.772573 4.610860 4.086091 4.830804 0.000000 8.350604 2.695652 4.543029 2.161716 2.703501 1.104834 3.498735 2.198796 4.170951 3.961415 3.499760 5.173876 4.883625 5.374814 4.700858 6.217985 5.933898 6.511385 6.283566 6.945729 2.377575 0.000000 8.906627 2.945530 3.839833 2.156218 3.471562 1.107094 2.843731 2.187157 4.825010 3.109293 2.851237 5.479237 5.801830 4.372329 4.004825 5.198278 5.043336 6.847360 7.110193 7.523112 3.671960 1.781804 0.000000 7.847571 4.090250 4.649505 2.810413 3.290798 2.178702 3.427463 1.110278 4.228799 3.104955 2.159488 5.381097 4.446848 4.360804 3.030385 4.846196 4.302775 6.458598 5.696886 6.556856 3.100243 2.487892 3.094796 0.000000 9.441375 4.717776 5.242882 3.471988 4.434786 2.188982 3.988839 1.105258 5.618897 3.418992 2.165826 6.624638 6.079088 4.598886 2.698997 4.870131 4.088456 7.828696 7.367967 8.117921 4.282334 2.563231 2.500665 1.773664 0.000000 4.598832 2.592553 2.455387 3.202479 2.753017 4.704498 3.123151 5.587673 2.169209 4.524027 5.550949 1.092579 3.436137 5.137054 6.845188 6.513816 7.258547 2.181931 3.934813 3.419347 3.759230 5.095573 5.120901 5.630468 6.627773 0.000000 4.583167 4.176962 5.146274 3.941385 2.706381 4.678100 4.639844 4.768581 2.184792 5.261369 5.328988 3.447211 1.096839 6.251799 6.371658 7.152659 7.203921 3.927503 2.168395 3.408376 2.478892 4.581698 5.735864 3.956421 5.650172 4.341683 0.000000 7.346302 5.144035 2.480437 4.164922 5.152845 4.893639 2.663163 4.724563 5.208844 2.162347 3.446305 5.017841 6.031679 1.094999 3.914359 2.187547 3.444034 5.678885 6.593500 6.405961 6.063867 5.954711 4.932577 5.187385 5.534674 4.732464 6.513833 0.000000 9.957970 6.430681 5.836611 4.960450 5.995270 4.180473 4.725313 2.752418 6.792449 3.439870 2.173274 7.627685 7.094846 3.916447 1.096661 3.444402 2.175641 8.606658 8.130462 8.800576 6.093350 4.879172 4.376804 3.115797 2.492336 7.693389 6.753179 5.010991 0.000000 9.168702 7.241837 4.908221 5.983800 7.062307 6.218647 4.678567 5.470231 7.225112 3.448892 3.947807 7.291350 7.767732 2.174758 3.444519 1.094956 2.183565 7.870161 8.310271 8.333815 7.772204 7.289649 6.214064 5.918431 5.944456 7.159656 8.014522 2.531360 4.348083 0.000000 10.322675 7.723295 6.160233 6.264011 7.371730 5.933708 5.420574 4.728945 7.842798 3.922917 3.448877 8.336810 8.192545 3.432893 2.175488 2.182666 1.095797 9.095036 8.955935 9.355463 7.766219 6.858052 5.983591 5.121596 4.787499 8.336363 8.099172 4.355330 2.501289 2.515622 0.000000 2.645789 5.032078 4.361601 5.469582 4.732094 6.979665 5.159090 7.581233 3.455249 6.276810 7.364774 2.190037 3.923973 6.529000 8.485620 7.771326 8.668146 1.093526 3.450581 2.170374 5.575534 7.356213 7.524669 7.394278 8.676181 2.540649 5.020687 5.932402 9.371843 8.193496 9.661552 0.000000 2.642796 5.997611 6.269622 5.920287 4.699037 6.947826 6.180361 6.981814 3.463630 6.807636 7.178368 3.935677 2.194974 7.416737 8.085705 8.290782 8.598424 3.451130 1.093604 2.171971 4.802172 6.998950 7.941098 6.198457 7.936375 5.028196 2.524326 7.411750 8.594120 8.926531 9.432783 4.337468 0.000000 C17H13FO2 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 0 255.17910319999987 AuxInfo=1/0/N:17,16,15,14,12,13,18,19,8,6,11,9,20,10,7,5,4,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33FOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s2s4;s4;s3s4;s6;s5;s7;s8s10;s9;s9;s10;s11;s14;s15s16;s12;s13;s1s18s19;s5;s6;s6;s8;s8;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5957677 0.1997464 0.1791740 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= 10731 NPrTT= 55737 LenC2= 9535 LenP2D= 31279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -904.456076295556 -904.429807559467 0.026268736089 -904.621570741789 -0.191763182322 -904.664584693194 -0.043013951405 -904.723788993324 -0.059204300130 -904.727355194611 -0.003566201287 -904.727888160566 -0.000532965955 -904.727945613475 -0.000057452909 -904.727952263010 -0.000006649534 -904.728017136307 -0.000064873298 -904.728017009365 0.000000126942 -904.728017418099 -0.000000408733 -904.728017484779 -0.000000066680 -904.728017524973 -0.000000040195 -904.728017527933 -0.000000002959 -904.728017527990 -0.000000000057 -904.728017527995 -0.000000000005 -904.728017527978 0.000000000016 -904.728017528 18 9.003192462056e+02 -4.988829687661e+03 1.745397859272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858043. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.33D+02 8.13D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.06D+02 1.88D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.04D-01 8.78D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.48D-04 1.10D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.85D-08 2.62D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 8.02D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.29D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.504 -0.983 169.164 16.809 -13.857 156.746 383.953 -19.834 325.260 60.539 -38.207 355.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2719.100S 2018-04-15T02:45:12.000+02:00 -24.27159 -18.78826 -18.76158 -9.99688 -9.99143 -9.97859 -9.97774 -9.94025 -9.93010 -9.92853 -9.92798 -9.92616 -9.92490 -9.92300 -9.92269 -9.92206 -9.92159 -9.92107 -9.91715 -9.91398 -1.09942 -0.98730 -0.95207 -0.80492 -0.79443 -0.75307 -0.70637 -0.70460 -0.69258 -0.68733 -0.65088 -0.61062 -0.58755 -0.56976 -0.56472 -0.54630 -0.53869 -0.49499 -0.48670 -0.46753 -0.45143 -0.44972 -0.43738 -0.42293 -0.42005 -0.40633 -0.39948 -0.39741 -0.39165 -0.38913 -0.38168 -0.37584 -0.36866 -0.35917 -0.35460 -0.34843 -0.33787 -0.33320 -0.32470 -0.32007 -0.31280 -0.30910 -0.30198 -0.28159 -0.24493 -0.23951 -0.23828 -0.23615 -0.21875 -0.20845 -0.10746 -0.05538 -0.05136 -0.04947 -0.02153 0.03206 0.04334 0.05145 0.07323 0.08605 0.09047 0.10240 0.10426 0.11379 0.11476 0.12231 0.12705 0.13404 0.14320 0.14571 0.14886 0.15371 0.15533 0.15704 0.17125 0.18123 0.18629 0.20390 0.20476 0.20879 0.21321 0.22738 0.23243 0.23765 0.25657 0.26386 0.26511 0.26863 0.27452 0.28150 0.29444 0.30044 0.30510 0.31461 0.32090 0.32725 0.32982 0.33450 0.33749 0.34211 0.34813 0.35084 0.35493 0.35745 0.36603 0.36893 0.37259 0.37889 0.38578 0.39140 0.39360 0.40033 0.40544 0.41164 0.41582 0.42296 0.42682 0.42933 0.43593 0.45859 0.46747 0.46955 0.49169 0.49611 0.50410 0.51188 0.51751 0.52961 0.54662 0.56200 0.58105 0.59039 0.60194 0.60944 0.61600 0.62748 0.64499 0.65871 0.67097 0.68078 0.71000 0.72280 0.73981 0.75356 0.76549 0.77858 0.81563 0.83139 0.85950 0.88645 0.89379 0.89626 0.90119 0.91016 0.91572 0.92855 0.95269 0.96516 0.96941 0.97773 0.99963 1.00563 1.01129 1.02263 1.04842 1.07815 1.08137 1.10694 1.11824 1.14101 1.14849 1.16466 1.18734 1.19960 1.21487 1.23501 1.25351 1.30333 1.34013 1.34256 1.41810 1.44865 1.47186 1.71300 1.72629 1.93154 22.25353 22.34423 22.47529 22.50325 22.55829 22.55930 22.56192 22.59034 22.60564 22.63982 22.65552 22.66973 22.68291 22.68774 22.69462 22.76383 22.77129 41.53797 41.56190 52.99190 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 F O O 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 H -0.206524 -0.262013 -0.203389 0.275225 -0.359017 -0.567431 0.024050 -0.572815 0.461192 0.146555 0.376731 -0.298592 -0.368480 -0.346400 -0.401984 -0.247592 -0.223075 -0.386806 -0.377975 0.321194 0.228448 0.232018 0.245538 0.235816 0.236652 0.297619 0.232764 0.283154 0.238788 0.238456 0.233806 0.259099 0.254989 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 F O O C C C C C C C C C C C C C C C C C -0.206524 -0.262013 -0.203389 0.275225 -0.130569 -0.089875 0.024050 -0.100346 0.461192 0.146555 0.376731 -0.000974 -0.135716 -0.063246 -0.163196 -0.009136 0.010730 -0.127707 -0.122986 0.321194 0.00000 -1.76372115e+00 3.20433034e-01 -1.62367735e+00 2.28503553e+02 -9.83490327e-01 1.69164061e+02 1.68087795e+01 -1.38574358e+01 1.56746350e+02 -8.1729 -1.7542 -0.0009 -0.0008 -0.0006 11.1921 23.4739 37.9624 66.6134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2754 37.7709 66.6059 68.3697 129.2496 143.9550 147.2108 222.6521 242.7642 272.0167 295.7315 302.5698 345.7324 370.5997 390.4694 412.6481 416.3161 436.4835 451.9295 484.5004 502.2979 526.5194 542.1946 555.3222 612.0052 626.0545 658.7609 690.2032 716.7539 736.0603 758.5182 766.0936 785.1757 801.3393 813.4378 824.9109 839.8781 851.2480 888.8929 899.1606 938.8694 945.0120 962.3363 978.4754 987.6641 1006.9861 1007.1361 1034.4220 1038.2277 1052.8685 1094.1733 1106.3474 1138.0635 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