Gaussian 09 GINC-KIMIK2065 CBGUSER 000178406 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17121.inp" -scrdir="/scratch/" chk=000178406.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178406 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 7 5 7 9 6 10 8 12 13 8 14 15 16 17 18 19 11 20 21 22 23 24 25 26 27 1.4347 1.4367 1.4375 1.4374 1.5431 1.5231 1.5204 1.5353 1.5165 1.5332 1.0979 1.0946 1.5332 1.096 1.0969 1.0956 1.0939 1.0974 1.0957 1.519 1.0971 1.0973 1.0958 1.0947 1.0948 1.0936 1.0938 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 7 1 1 1 2 2 6 3 3 3 8 8 12 4 4 4 8 8 14 2 2 2 3 3 16 5 5 5 6 6 18 3 3 3 11 11 20 4 4 4 22 22 23 9 9 9 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 7 5 7 9 7 9 9 2 6 10 6 10 10 8 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.6536 104.9197 107.308 100.7088 110.1653 113.6823 111.3587 112.9295 108.0757 107.4027 109.9798 108.3901 110.2436 112.6037 112.652 108.8131 112.046 107.6443 107.9894 107.4794 110.2247 111.0712 109.7084 108.8625 108.7829 108.1327 104.8641 106.739 109.8728 112.1387 113.9964 108.915 111.7056 108.8769 110.462 108.93 110.3901 106.3051 111.6309 110.2409 109.9577 109.7882 109.7169 105.3156 110.3227 111.3033 111.3335 107.2257 107.2287 109.258 112.1607 112.1925 109.3988 108.8302 106.6825 107.3156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 7 7 7 4 4 4 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 7 7 7 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 6 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 7 9 2 6 10 1 6 10 3 16 17 8 12 13 8 12 13 8 12 13 2 16 17 2 16 17 2 16 17 11 20 21 11 20 21 11 20 21 8 14 15 8 14 15 8 14 15 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 25 26 27 25 26 27 25 26 27 -75.6439 43.5064 162.9683 -37.3628 79.3861 -157.7571 13.9607 -102.1466 134.1897 13.6721 -105.4698 136.5832 56.7398 -62.5452 178.7491 -53.6988 -172.9839 68.3105 177.375 58.0899 -60.6157 -36.1182 79.3292 -156.3251 78.311 -166.2416 -41.8959 -153.5658 -38.1184 86.2273 -179.7138 57.9839 -57.7002 61.3442 -60.958 -176.6421 -67.9807 169.7171 54.033 -61.7667 177.4911 57.9997 54.7758 -65.9664 174.5422 177.0106 56.2684 -63.223 59.6643 178.5706 -59.2649 -59.4111 59.4951 -178.3404 179.4057 -61.6881 60.4764 -38.4271 81.9125 -161.7106 81.5349 -158.1255 -41.7486 -162.7006 -42.361 74.0159 40.2035 -80.105 163.5277 162.2606 41.952 -74.4152 -80.1216 159.5699 43.2027 -68.794 54.0629 173.039 53.7677 176.6247 -64.3992 169.0538 -68.0892 50.8868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4732 LenP2D= 16802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00387 0.00501 0.00517 0.00665 0.01113 0.02254 0.03507 0.03533 0.03651 0.03971 0.04235 0.04573 0.04890 0.04942 0.05066 0.05378 0.05473 0.05561 0.05674 0.05769 0.05851 0.05879 0.07238 0.07953 0.08094 0.08230 0.08387 0.08645 0.09024 0.09568 0.10172 0.11067 0.11515 0.12060 0.12389 0.13280 0.14836 0.15862 0.15933 0.15998 0.16006 0.16118 0.16403 0.18298 0.19411 0.22674 0.26424 0.27147 0.27929 0.28417 0.28992 0.30399 0.31075 0.31604 0.33081 0.33896 0.33930 0.33991 0.33998 0.34029 0.34074 0.34136 0.34171 0.34181 0.34228 0.34275 0.34284 0.34326 0.34385 0.34467 0.34731 0.35357 0.36034 0.40198 RFO step: Lambda=-4.59942232D-08. 1 2 3 0.00122622 0.00000226 0.00000000 0.00000219 0.00000018 0.00000018 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 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 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 2.84363 2.78406 2.83734 2.80602 2.92721 2.94285 2.90082 2.92205 2.86999 2.93309 2.09232 2.09178 2.92758 2.08941 2.09207 2.09056 2.08908 2.09038 2.08976 2.92024 2.09139 2.09156 2.08214 2.08472 2.08558 2.08806 2.09006 2.08746 1.79729 1.86122 1.87208 1.75423 1.85875 1.95677 2.00007 1.99702 1.81822 1.89859 1.91088 1.90572 1.90253 2.01738 1.94299 1.87534 1.92667 1.92403 1.91644 1.87686 1.92778 1.91194 1.87987 1.92433 1.93580 1.88300 1.83795 1.89737 1.89778 1.94081 1.97035 1.91641 1.95009 1.91119 1.91863 1.89346 1.92408 1.86420 1.99265 1.89226 1.87739 1.91634 1.91847 1.86184 1.91351 1.91861 1.92860 1.89977 1.90356 1.89944 1.95302 1.94903 1.92429 1.88423 1.87533 1.87458 -1.27925 0.76795 2.85484 -0.73534 1.29551 -2.76809 0.39426 -1.63161 2.43283 0.08758 -1.99365 2.20371 1.04561 -1.06268 -3.10449 -0.86409 -2.97237 1.26900 3.10491 0.99662 -1.04519 -0.52041 1.53165 -2.58849 1.46318 -2.76795 -0.60491 -2.50430 -0.45224 1.71080 -3.03314 1.10791 -0.89927 1.18320 -0.95893 -2.96611 -1.11180 3.02925 1.02207 -1.05689 3.10335 1.05960 0.91700 -1.20595 3.03349 3.06896 0.94602 -1.09773 0.92586 3.01359 -1.17279 -1.05281 1.03492 3.13173 3.07673 -1.11872 0.97809 -0.78896 1.30926 -2.93101 1.29051 -2.89446 -0.85155 -2.92794 -0.82973 1.21318 0.77686 -1.33171 2.91581 2.89246 0.78390 -1.25178 -1.30610 2.86852 0.83285 -1.09073 1.02378 3.10635 1.03823 -3.13044 -1.04788 3.08123 -1.08744 0.99512 -0.00001 0.00007 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00026 0.00001 -0.00012 -0.00009 0.00005 0.00032 -0.00009 0.00020 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00005 0.00001 -0.00005 0.00002 0.00005 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00000 0.00005 0.00005 0.00020 -0.00005 -0.00014 -0.00017 0.00004 0.00012 0.00004 0.00003 0.00006 -0.00011 0.00006 -0.00006 -0.00009 0.00006 -0.00013 0.00012 -0.00004 0.00008 -0.00016 -0.00011 0.00003 0.00001 0.00014 0.00010 -0.00009 0.00022 -0.00023 -0.00016 0.00017 0.00009 0.00006 -0.00006 -0.00013 -0.00003 0.00001 0.00015 0.00003 -0.00009 0.00003 0.00006 -0.00003 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0.00024 0.00017 0.00007 0.00000 0.00006 -0.00044 -0.00027 -0.00042 0.00051 0.00072 0.00055 -0.00044 -0.00050 -0.00047 -0.00038 -0.00044 -0.00041 -0.00045 -0.00050 -0.00047 -0.00045 -0.00043 -0.00026 -0.00030 -0.00028 -0.00011 -0.00020 -0.00017 -0.00001 -0.00053 -0.00054 -0.00050 -0.00075 -0.00076 -0.00072 -0.00076 -0.00076 -0.00073 -0.00029 -0.00024 -0.00026 -0.00043 -0.00038 -0.00041 -0.00031 -0.00026 -0.00029 -0.00437 -0.00448 -0.00461 -0.00431 -0.00442 -0.00455 -0.00443 -0.00454 -0.00467 0.00020 0.00003 0.00013 0.00029 0.00011 0.00021 0.00030 0.00012 0.00023 0.00022 0.00031 0.00028 0.00009 0.00018 0.00015 0.00023 0.00032 0.00029 -0.00086 -0.00099 -0.00097 -0.00096 -0.00109 -0.00107 -0.00094 -0.00107 -0.00105 2.84342 2.78420 2.83734 2.80602 2.92728 2.94310 2.90081 2.92219 2.87000 2.93313 2.09233 2.09178 2.92750 2.08943 2.09205 2.09058 2.08903 2.09033 2.08978 2.92024 2.09141 2.09156 2.08212 2.08473 2.08558 2.08805 2.09010 2.08745 1.79739 1.86132 1.87230 1.75411 1.85858 1.95667 2.00017 1.99705 1.81814 1.89848 1.91092 1.90575 1.90257 2.01747 1.94309 1.87537 1.92654 1.92401 1.91644 1.87688 1.92774 1.91184 1.87986 1.92436 1.93584 1.88308 1.83783 1.89753 1.89761 1.94061 1.97052 1.91656 1.95009 1.91119 1.91865 1.89331 1.92413 1.86427 1.99267 1.89213 1.87745 1.91641 1.91844 1.86184 1.91352 1.91834 1.92875 1.89980 1.90367 1.89940 1.95298 1.94897 1.92429 1.88419 1.87544 1.87463 -1.27893 0.76820 2.85501 -0.73527 1.29551 -2.76804 0.39382 -1.63188 2.43241 0.08809 -1.99292 2.20427 1.04517 -1.06317 -3.10496 -0.86447 -2.97281 1.26860 3.10446 0.99612 -1.04566 -0.52086 1.53122 -2.58876 1.46288 -2.76822 -0.60502 -2.50450 -0.45242 1.71079 -3.03368 1.10737 -0.89977 1.18245 -0.95969 -2.96683 -1.11256 3.02849 1.02135 -1.05717 3.10312 1.05934 0.91656 -1.20633 3.03307 3.06865 0.94576 -1.09802 0.92149 3.00911 -1.17740 -1.05711 1.03050 3.12718 3.07230 -1.12327 0.97342 -0.78875 1.30928 -2.93088 1.29080 -2.89435 -0.85134 -2.92764 -0.82961 1.21341 0.77708 -1.33140 2.91608 2.89255 0.78408 -1.25163 -1.30587 2.86884 0.83314 -1.09160 1.02279 3.10538 1.03727 -3.13153 -1.04894 3.08028 -1.08852 0.99407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.007421 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201255e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 3 4 4 7 5 7 9 6 10 8 12 13 8 14 15 16 17 18 19 11 20 21 22 23 24 25 26 27 1.5048 1.4733 1.5015 1.4849 1.549 1.5573 1.535 1.5463 1.5187 1.5521 1.1072 1.1069 1.5492 1.1057 1.1071 1.1063 1.1055 1.1062 1.1059 1.5453 1.1067 1.1068 1.1018 1.1032 1.1036 1.105 1.106 1.1046 -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 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 3 4 1 1 1 5 5 7 1 1 1 2 2 6 3 3 3 8 8 12 4 4 4 8 8 14 2 2 2 3 3 16 5 5 5 6 6 18 3 3 3 11 11 20 4 4 4 22 22 23 9 9 9 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 7 5 7 9 7 9 9 2 6 10 6 10 10 8 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.9774 106.64 107.2625 100.5098 106.4986 112.1145 114.5953 114.4206 104.1766 108.7814 109.4853 109.1898 109.0071 115.5876 111.3251 107.4491 110.39 110.2387 109.8041 107.5364 110.4537 109.5461 107.7088 110.2559 110.9131 107.8882 105.3067 108.7112 108.7347 111.2002 112.893 109.8021 111.7318 109.5029 109.9293 108.4871 110.2416 106.8108 114.1704 108.4183 107.5664 109.7983 109.92 106.6758 109.6359 109.9281 110.5005 108.8487 109.0659 108.8301 111.9 111.6712 110.2538 107.9583 107.4484 107.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 7 7 7 4 4 4 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 7 7 7 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 6 6 6 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 5 7 9 2 6 10 1 6 10 3 16 17 8 12 13 8 12 13 8 12 13 2 16 17 2 16 17 2 16 17 11 20 21 11 20 21 11 20 21 8 14 15 8 14 15 8 14 15 22 23 24 22 23 24 22 23 24 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 25 26 27 25 26 27 25 26 -73.2958 44.0004 163.5706 -42.1318 74.2271 -158.6 22.5895 -93.4841 139.3907 5.0179 -114.2275 126.2635 59.9089 -60.8869 -177.8741 -49.5084 -170.3042 72.7085 177.898 57.1022 -59.885 -29.8171 87.7574 -148.3097 83.8339 -158.5917 -34.6587 -143.486 -25.9116 98.0214 -173.7863 63.4786 -51.5244 67.7924 -54.9427 -169.9456 -63.7014 173.5635 58.5605 -60.5553 177.809 60.7106 52.54 -69.0957 173.8059 175.8387 54.203 -62.8954 53.0478 172.666 -67.1957 -60.3214 59.2968 179.4351 176.2837 -64.098 56.0402 -45.2038 75.0148 -167.9348 73.9408 -165.8406 -48.7901 -167.7587 -47.5401 69.5104 44.5107 -76.3012 167.0634 165.7259 44.914 -71.7214 -74.8338 164.3543 47.7189 -62.4944 58.6583 177.9806 59.4861 -179.3612 -60.0389 176.5413 -62.306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326375 0.000000 1.434686 2.347161 0.000000 1.436655 1.437523 2.225979 0.000000 2.399311 3.072438 1.543082 2.809248 0.000000 2.395921 2.411663 2.852941 1.535281 2.537741 0.000000 2.278208 1.437396 1.523097 2.279600 2.566898 3.186891 0.000000 2.882366 2.830397 2.560120 2.516980 1.533217 1.533176 3.024517 0.000000 2.423620 3.680505 1.520420 3.593740 2.530163 4.301103 2.536912 3.902782 0.000000 2.419177 2.423770 3.570825 1.516451 4.281800 2.538977 3.485403 3.881364 4.730913 0.000000 3.773699 4.466770 2.514272 4.718248 3.015759 5.235749 3.102441 4.444409 1.518959 5.997259 0.000000 2.654112 3.943992 2.163105 3.339739 1.097860 2.933334 3.492479 2.139267 2.745195 4.662028 3.356977 0.000000 3.369274 3.674172 2.201614 3.741209 1.094562 3.448171 2.917479 2.141359 2.813002 5.249030 2.701872 1.767835 0.000000 3.360271 2.729146 3.796161 2.183608 3.455989 1.095972 3.797335 2.153664 5.291785 2.779693 6.144647 3.933361 4.223180 0.000000 2.626213 3.360834 3.347952 2.167056 2.935860 1.096905 4.024007 2.153327 4.615752 2.813192 5.677015 2.919173 3.932197 1.775566 0.000000 2.708978 2.042920 2.185820 2.883574 3.513484 4.079018 1.095582 4.092126 2.673405 3.746229 3.255930 4.328294 3.834527 4.667724 4.847202 0.000000 3.249521 2.081247 2.207135 3.132603 2.754942 3.695054 1.093857 3.145441 3.054572 4.404151 3.094263 3.803742 2.704030 4.170547 4.623825 1.781513 0.000000 3.519517 2.688696 2.975453 2.914655 2.154976 2.155625 2.916105 1.097447 4.330412 4.258002 4.629463 3.020318 2.349688 2.363319 3.033952 3.999845 2.712421 0.000000 3.755417 3.899256 3.487201 3.456758 2.173897 2.172952 4.098241 1.095682 4.679092 4.690652 5.124470 2.367258 2.575050 2.589894 2.392208 5.167663 4.135860 1.755018 0.000000 2.671590 4.433255 2.160928 4.017631 2.783885 4.549218 3.476476 4.194142 1.097138 5.064093 2.153909 2.544918 3.170245 5.617338 4.606875 3.678466 4.039092 4.836156 4.790751 0.000000 2.665122 3.839678 2.157448 3.828468 3.482084 4.847360 2.742969 4.708140 1.097279 4.700568 2.153108 3.735910 3.830019 5.789441 5.178798 2.433397 3.411773 5.078481 5.575442 1.744621 0.000000 2.679499 2.682885 3.784037 2.157501 4.814550 3.487640 3.533456 4.671106 4.705086 1.095847 5.992861 5.229727 5.725666 3.791365 3.802926 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85928 0.94169 0.94556 0.96771 1.31602 1.15327 0.14967 0.43722 0.36754 1.13233 0.85934 0.94304 0.91056 1.00736 1.36046 1.07429 0.22621 0.45242 0.28384 1.17440 0.81383 0.74880 0.44372 0.83238 0.88928 0.82485 -0.06099 -0.00503 -0.04163 1.17453 0.81379 0.76690 0.39213 0.83326 0.93646 0.70269 -0.05497 0.07227 0.01220 1.17423 0.81416 0.72332 0.61299 0.89494 0.86403 0.92807 0.13319 0.09724 0.25227 1.17424 0.81416 0.72768 0.59083 0.89720 0.86169 0.92803 0.14888 0.07110 0.21402 1.17432 0.81407 0.74545 0.60983 0.72021 0.96950 0.94077 0.07865 0.21911 0.14887 1.17423 0.81421 0.72015 0.63806 0.85521 0.90375 0.92276 0.05526 0.16657 0.20944 1.17422 0.81416 0.72471 0.63660 0.85998 0.92165 0.91103 0.07437 0.19810 0.17856 1.17417 0.81422 0.72809 0.69210 0.89992 0.91346 0.93235 0.18275 0.20673 0.22244 1.17419 0.81435 0.72491 0.68002 0.89675 0.92541 0.90929 0.17959 0.22295 0.19957 0.51610 0.26248 0.52000 0.25648 0.51692 0.26657 0.51559 0.27378 0.52091 0.25956 0.52076 0.25748 0.51855 0.25084 0.51908 0.26395 0.51666 0.25608 0.51660 0.26158 0.51109 0.25291 0.51160 0.26245 0.51198 0.26442 0.51694 0.25364 0.51749 0.25475 0.51486 0.25944 -1.3957 1.1170 0.0159 1.7877 -63.9530 -66.6031 -71.0415 1.3353 2.6585 0.5337 3.2462 0.5961 -3.8423 1.3353 2.6585 0.5337 13.3655 -4.3563 0.8496 1.9522 -3.7006 5.3863 -3.2078 3.3050 0.2264 -2.0079 -1357.6727 -550.6628 -300.1147 6.3098 -23.2218 3.1684 6.8898 0.2834 2.6823 -320.4948 -279.4883 -146.4035 -5.3060 -2.1355 4.9694 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346990 0.000000 1.504785 2.418863 0.000000 1.473260 1.501453 2.330359 0.000000 2.459111 3.175251 1.549014 2.880413 0.000000 2.455274 2.484270 2.908244 1.546280 2.567053 0.000000 2.354657 1.484882 1.557289 2.395015 2.576980 3.215290 0.000000 2.936948 2.876883 2.560701 2.542685 1.552123 1.549207 2.958277 0.000000 2.435725 3.728166 1.535050 3.666185 2.595216 4.361493 2.599645 3.955703 0.000000 2.443307 2.458911 3.671733 1.518734 4.354507 2.593459 3.612535 3.934031 4.778848 0.000000 3.853385 4.594279 2.585916 4.880117 3.221882 5.414367 3.183091 4.635211 1.545324 6.112549 0.000000 2.668566 4.012950 2.157296 3.355826 1.107210 2.935463 3.505544 2.196358 2.795059 4.675073 3.565318 0.000000 3.433897 3.824928 2.195339 3.850705 1.106924 3.512670 2.936531 2.190561 2.862651 5.356649 2.914897 1.785992 0.000000 3.413259 2.801581 3.863551 2.181166 3.512424 1.105670 3.829648 2.192856 5.364362 2.812148 6.346087 3.963385 4.329684 0.000000 2.678727 3.427025 3.399643 2.158242 2.951918 1.107074 4.064409 2.202286 4.664904 2.849291 5.844307 2.898124 3.971912 1.788878 0.000000 2.848591 2.117233 2.212471 3.091308 3.511880 4.183828 1.106279 4.053261 2.672534 4.008158 3.140349 4.338778 3.790311 4.776729 4.972837 0.000000 3.302464 2.116946 2.233087 3.178001 2.701780 3.602242 1.105492 2.941134 3.203560 4.475998 3.325728 3.772555 2.687099 4.076302 4.547892 1.809583 0.000000 3.520944 2.669477 2.926640 2.904283 2.186122 2.170365 2.753879 1.106181 4.340812 4.270154 4.786412 3.094763 2.445285 2.417916 3.086610 3.841834 2.398911 0.000000 3.851234 3.950910 3.508404 3.495312 2.191374 2.192811 4.035585 1.105854 4.765554 4.765191 5.347088 2.466313 2.591588 2.614346 2.473274 5.130085 3.905552 1.775985 0.000000 2.678986 4.472613 2.157481 4.062808 2.790229 4.575711 3.530692 4.218537 1.106717 5.098452 2.184353 2.533307 3.144001 5.655396 4.620390 3.718796 4.137295 4.830373 4.856242 0.000000 2.564047 3.797908 2.146380 3.801770 3.513290 4.822515 2.806778 4.699749 1.106805 4.632473 2.185983 3.736436 3.886313 5.770295 5.135223 2.484699 3.610720 5.027036 5.606023 1.775623 0.000000 2.634279 2.699660 3.843328 2.155273 4.851723 3.528125 3.664639 4.697739 4.689578 1.101819 6.023606 5.195614 5.798387 3.832875 3.815683 3.746132 4.644031 4.964768 5.623924 5.084998 4.292148 0.000000 3.399382 2.696228 4.438149 2.160023 4.981556 2.885086 4.091973 4.261413 5.671538 1.103188 6.900356 5.416615 5.921941 2.663629 3.284517 4.520325 4.791615 4.402565 5.031175 6.075424 5.556050 1.793438 0.000000 2.762015 3.427994 4.165577 2.167624 4.676491 2.832601 4.446858 4.278215 5.170771 1.103641 6.607438 4.747925 5.754198 3.108743 2.644455 4.890198 5.321655 4.831234 4.939427 5.261847 5.067498 1.796236 1.794711 0.000000 4.269539 4.983704 2.893704 5.199734 2.957943 5.420871 3.616014 4.386872 2.209685 6.563369 1.104952 3.234999 2.345302 6.341732 5.815438 3.850745 3.517646 4.554928 4.908951 2.547737 3.116695 6.642516 7.307848 7.002921 0.000000 4.183168 4.351544 2.861557 4.972499 3.623317 5.602908 2.871551 4.819723 2.207624 6.186737 1.106014 4.231100 3.245760 6.412505 6.211584 2.639962 2.827339 4.722766 5.622940 3.115064 2.564758 6.038814 6.855458 6.841809 1.788236 0.000000 4.620241 5.552873 3.531386 5.780823 4.214238 6.395443 4.163622 5.679727 2.188636 6.905666 1.104638 4.383414 3.918867 7.362338 6.739330 3.936301 4.371479 5.882866 6.356588 2.526326 2.508958 6.706892 7.756469 7.343621 1.781324 1.781688 0.000000 1.8869831 0.8922819 0.7771449 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4724 LenP2D= 16698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.056620708090 -502.145150916276 -0.088530208186 -502.325253627837 -0.180102711561 -502.326396527641 -0.001142899804 -502.329346465753 -0.002949938112 -502.329379027073 -0.000032561320 -502.329385497726 -0.000006470654 -502.329296348645 0.000089149081 -502.329296522984 -0.000000174339 -502.329296579233 -0.000000056249 -502.329296646846 -0.000000067613 -502.329296648525 -0.000000001679 -502.329296648655 -0.000000000130 -502.329296648650 0.000000000005 -502.329296648671 -0.000000000021 -502.329296649 15 5.006356996462e+02 -2.597007991625e+03 8.814273305872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49119788e-01 4.39453082e-01 6.23760052e-03 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005868378 -0.021154600 0.022979443 0.011412487 -0.003851580 -0.019865371 -0.032906425 0.014413325 -0.000271147 0.050430972 0.012519023 0.020607504 0.000954856 0.008029437 -0.000669870 0.001298147 0.010365351 0.000612850 -0.016821934 -0.005008301 -0.019301011 0.001430593 -0.000905702 -0.008652445 0.002470570 -0.003782580 0.004322587 -0.001045674 -0.007477710 0.001224314 -0.011788461 -0.001718868 0.001330280 -0.004413043 -0.003112995 0.006758599 -0.006737310 0.000534155 -0.002662057 0.006196564 -0.001369984 -0.002215727 0.003461621 -0.002919088 0.006428854 -0.009116652 -0.006834618 0.001438739 -0.001410614 0.004583618 -0.005143075 0.001221369 -0.000431526 -0.006263496 0.000162907 0.006003418 0.002389694 0.001187948 0.003743355 0.005573945 0.002912093 -0.006531382 -0.001586944 -0.003232790 -0.004996788 -0.001138236 0.003438984 0.003453402 -0.003196115 0.001537847 0.003406677 0.004858561 -0.000615970 0.006453204 -0.000814169 0.000486572 -0.000836429 -0.007191788 -0.006383035 -0.002572814 0.000446084 0.050430972 0.009931851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.343894292624 -502.343905661190 -0.000011368566 -502.343905417594 0.000000243596 -502.343905728980 -0.000000311386 -502.343905730313 -0.000000001333 -502.343905730621 -0.000000000308 -502.343905730633 -0.000000000013 -502.343905730645 -0.000000000011 -502.343905731 8 4.998061274581e+02 -2.570323385362e+03 8.687222029105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 O O O O O O O O O O O O O O O O O O O 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 -18.759048 -18.753675 -9.990443 -9.956470 -9.938349 -9.896977 -9.896082 -9.895538 -9.891423 -9.890784 -9.880234 -0.972262 -0.881476 -0.741187 -0.719141 -0.681889 -0.630353 -0.608710 -0.580738 -0.549458 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1.461039 1.780609 1.845082 22.423027 22.548920 22.578018 22.589070 22.623689 22.645799 22.664758 22.666892 22.683719 41.572308 41.608121 29.116414 29.117226 15.961235 15.959323 15.957863 15.957023 15.956902 15.957936 15.956444 15.957571 15.954668 2.206704 2.744391 1.474294 1.462963 1.410741 1.494145 1.545812 1.464060 1.444348 1.605575 1.537099 1.116957 1.141897 1.296975 1.110313 1.177177 1.224376 1.129848 1.223027 1.193979 1.169585 1.400113 1.326411 1.267677 1.397479 1.396754 1.231967 1.450541 1.746498 2.109519 2.301244 2.247990 1.906398 2.065790 1.217411 1.274215 1.166840 1.173533 1.249871 1.061393 1.597264 1.169476 1.205610 1.496127 1.331864 1.432292 1.365432 1.400804 1.375897 1.182113 1.283553 1.056515 1.201432 1.207825 1.190439 1.071155 1.537680 1.545825 1.568641 1.646769 1.606071 1.375284 1.428663 1.827864 1.541911 1.549776 1.841300 1.769928 1.985020 2.295473 1.846100 2.027737 2.498935 1.974036 2.434059 2.198657 1.969683 2.128147 2.184080 1.931108 1.886778 1.881737 1.677510 1.980685 1.798162 2.165534 2.131494 2.203301 2.534837 2.836361 2.988577 2.835858 3.021408 3.100823 2.826818 2.900919 3.014392 3.134408 2.957740 2.838280 2.715302 2.690189 2.578350 2.735119 2.695089 2.771577 2.706390 2.695514 2.825600 2.856416 2.856074 2.790055 2.807690 2.823481 2.955591 2.718197 3.053621 2.858658 5.386920 5.412786 57.413906 57.421410 57.401189 57.406143 57.399381 57.386513 57.386823 57.394307 57.368583 105.840967 105.844248 4.998061274581D+02 PT968.500S 2017-09-13T19:31:09.000+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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.270330 -0.249860 0.380398 0.350726 -0.494442 -0.427821 -0.420800 -0.459641 -0.493389 -0.766237 -0.727044 0.221423 0.223520 0.216506 0.210629 0.219524 0.221753 0.230603 0.216969 0.227262 0.221817 0.235998 0.225950 0.223605 0.229421 0.227757 0.225703 0.00000 -9.89698 -9.89608 -9.89554 -9.89142 -9.89078 -9.88023 -0.97226 -0.88148 -0.74119 -0.71914 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22.64580 22.66476 22.66689 22.68372 41.57231 41.60812 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75905 -18.75368 -9.99044 -9.95647 -9.93835 -9.89698 -9.89608 -9.89554 -9.89142 -9.89078 -9.88023 -0.97226 -0.88148 -0.74119 -0.71914 -0.68189 -0.63035 -0.60871 -0.58074 -0.54946 -0.50240 -0.49578 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85920 0.94744 0.95572 0.94685 1.29070 1.15158 0.17697 0.44107 0.39163 1.13245 0.85926 0.94848 0.92767 0.98231 1.34398 1.06546 0.24864 0.45610 0.31323 1.17453 0.81381 0.74754 0.47713 0.80932 0.87412 0.80798 -0.03670 -0.00097 -0.02479 1.17468 0.81378 0.76908 0.42724 0.81263 0.92221 0.68197 -0.04589 0.07022 0.03009 1.17428 0.81418 0.72305 0.62644 0.88455 0.85945 0.92117 0.13591 0.09644 0.24194 1.17428 0.81420 0.72673 0.60667 0.89343 0.85311 0.92177 0.14999 0.06704 0.20209 1.17442 0.81412 0.74325 0.62980 0.70509 0.95940 0.92068 0.07686 0.22474 0.13162 1.17428 0.81423 0.72033 0.65181 0.84457 0.90064 0.91434 0.05396 0.17091 0.18494 1.17427 0.81419 0.72335 0.65500 0.85011 0.91775 0.90124 0.06825 0.19529 0.17834 1.17419 0.81425 0.72699 0.70317 0.89795 0.91044 0.92641 0.18214 0.20153 0.20865 1.17424 0.81438 0.72319 0.69099 0.88347 0.91912 0.90347 0.17128 0.22734 0.19997 0.51174 0.27011 0.51367 0.27564 0.51228 0.27740 0.51084 0.28230 0.51598 0.27161 0.51595 0.27669 0.51415 0.25676 0.51434 0.27225 0.51276 0.26992 0.51130 0.26571 0.50706 0.25109 0.50755 0.26950 0.50822 0.27486 0.51211 0.26850 0.51218 0.26542 0.51055 0.26462 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.293643 -0.277595 0.358027 0.343970 -0.477422 -0.409326 -0.379973 -0.430010 -0.477791 -0.745729 -0.707465 0.218153 0.210690 0.210317 0.206862 0.212405 0.207364 0.229094 0.213407 0.217314 0.222996 0.241853 0.222954 0.216920 0.219393 0.222404 0.224832 0.00000 -5.02613479e-01 5.81080874e-01 4.40952402e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2775 1.4770 0.1121 1.9560 -63.0870 -67.0288 -71.1367 1.5676 3.0931 0.0590 3.9971 0.0554 -4.0525 1.5676 3.0931 0.0590 14.0034 -4.2151 1.3421 1.6608 -4.0646 6.1596 -3.0833 3.7631 0.3595 -2.5077 -1405.9101 -563.8939 -316.7540 -0.1858 -25.8987 -3.4802 7.5774 -2.9253 5.8051 -331.3850 -291.8053 -151.4988 -4.3363 -1.7323 3.6593 0 -502.3439057 3.297E-9 2.386E-5 2.971764,0.0411845,-3.0129485,1.1654927,2.2996291,0.0439008 C01 [X(C9H16O2)] -0.5026135 0.5810809 0.0440952 @ -0.000086913 -0.000039115 0.000026019 0.000015816 0.000026589 -0.000036488 -0.000010382 0.000032555 0.000019795 0.000132994 0.000016202 -0.000013775 0.000017123 -0.000005769 -0.000015687 -0.000045926 0.000026570 0.000005648 -0.000041569 -0.000008995 -0.000041288 0.000002319 0.000009392 0.000017924 -0.000006855 -0.000027755 -0.000007111 -0.000031919 -0.000027449 0.000013283 -0.000014450 -0.000000316 0.000005755 -0.000003688 -0.000000436 0.000001214 -0.000001481 -0.000006226 -0.000000454 0.000001665 -0.000001654 0.000008831 -0.000007491 -0.000003682 0.000007105 0.000002970 0.000002601 0.000018399 0.000030183 -0.000007138 0.000002597 0.000012000 -0.000006599 0.000015474 0.000001003 0.000003279 0.000004119 0.000006816 0.000003685 -0.000004623 -0.000007487 0.000001832 -0.000003439 -0.000004560 0.000011552 0.000012353 0.000000723 -0.000002907 0.000005407 0.000012815 0.000011718 0.000002524 0.000006726 -0.000004688 -0.000006973 0.000010542 0.000005940 -0.000018473 0.000009024 -0.000009184 -0.000018136 140.0951 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000178406 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7422.inp" -scrdir="/scratch/" chk=000178406-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 000178406 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000233 0.000046 0.021139 0.005364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 699.4511724391 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346990 0.000000 1.504786 2.418863 0.000000 1.473260 1.501453 2.330359 0.000000 2.459112 3.175251 1.549014 2.880414 0.000000 2.455273 2.484270 2.908244 1.546280 2.567054 0.000000 2.354656 1.484881 1.557288 2.395014 2.576980 3.215290 0.000000 2.936948 2.876883 2.560702 2.542685 1.552123 1.549207 2.958277 0.000000 2.435725 3.728165 1.535049 3.666184 2.595216 4.361493 2.599645 3.955704 0.000000 2.443307 2.458910 3.671733 1.518734 4.354507 2.593459 3.612534 3.934031 4.778848 0.000000 3.853385 4.594279 2.585916 4.880117 3.221882 5.414367 3.183092 4.635212 1.545325 6.112549 0.000000 2.668566 4.012950 2.157296 3.355826 1.107210 2.935463 3.505543 2.196358 2.795059 4.675072 3.565318 0.000000 3.433897 3.824928 2.195339 3.850705 1.106923 3.512670 2.936531 2.190561 2.862651 5.356649 2.914897 1.785992 0.000000 3.413259 2.801581 3.863551 2.181167 3.512424 1.105670 3.829647 2.192855 5.364361 2.812148 6.346087 3.963385 4.329683 0.000000 2.678726 3.427024 3.399643 2.158242 2.951918 1.107074 4.064409 2.202286 4.664903 2.849291 5.844307 2.898124 3.971912 1.788878 0.000000 2.848592 2.117232 2.212471 3.091308 3.511880 4.183828 1.106279 4.053261 2.672534 4.008158 3.140350 4.338778 3.790311 4.776729 4.972837 0.000000 3.302464 2.116946 2.233087 3.178001 2.701780 3.602242 1.105492 2.941134 3.203560 4.475999 3.325727 3.772555 2.687099 4.076302 4.547892 1.809583 0.000000 3.520944 2.669477 2.926640 2.904283 2.186122 2.170365 2.753878 1.106181 4.340812 4.270153 4.786411 3.094763 2.445285 2.417915 3.086610 3.841834 2.398911 0.000000 3.851233 3.950909 3.508404 3.495312 2.191373 2.192810 4.035585 1.105853 4.765553 4.765190 5.347087 2.466313 2.591588 2.614346 2.473274 5.130084 3.905552 1.775985 0.000000 2.678986 4.472613 2.157480 4.062807 2.790229 4.575710 3.530692 4.218537 1.106717 5.098452 2.184353 2.533307 3.144001 5.655396 4.620390 3.718797 4.137295 4.830372 4.856241 0.000000 2.564047 3.797907 2.146379 3.801769 3.513290 4.822515 2.806778 4.699750 1.106805 4.632473 2.185983 3.736435 3.886313 5.770295 5.135222 2.484699 3.610720 5.027036 5.606022 1.775623 0.000000 2.634279 2.699660 3.843328 2.155273 4.851723 3.528125 3.664639 4.697740 4.689577 1.101820 6.023606 5.195614 5.798387 3.832875 3.815683 3.746132 4.644031 4.964768 5.623924 5.084998 4.292147 0.000000 3.399381 2.696228 4.438149 2.160024 4.981557 2.885086 4.091973 4.261414 5.671538 1.103188 6.900356 5.416615 5.921941 2.663630 3.284517 4.520325 4.791616 4.402566 5.031175 6.075424 5.556049 1.793438 0.000000 2.762015 3.427994 4.165577 2.167624 4.676491 2.832601 4.446858 4.278215 5.170771 1.103641 6.607438 4.747925 5.754199 3.108743 2.644455 4.890198 5.321655 4.831234 4.939426 5.261847 5.067497 1.796236 1.794711 0.000000 4.269539 4.983704 2.893704 5.199733 2.957942 5.420871 3.616014 4.386872 2.209685 6.563368 1.104951 3.234999 2.345301 6.341732 5.815437 3.850745 3.517646 4.554928 4.908950 2.547737 3.116695 6.642516 7.307848 7.002921 0.000000 4.183169 4.351544 2.861557 4.972499 3.623318 5.602908 2.871551 4.819724 2.207624 6.186737 1.106014 4.231100 3.245760 6.412505 6.211584 2.639962 2.827339 4.722766 5.622940 3.115064 2.564758 6.038814 6.855458 6.841809 1.788236 0.000000 4.620241 5.552872 3.531385 5.780822 4.214237 6.395443 4.163622 5.679727 2.188635 6.905666 1.104638 4.383414 3.918867 7.362337 6.739329 3.936302 4.371479 5.882866 6.356587 2.526325 2.508958 6.706892 7.756469 7.343621 1.781324 1.781688 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:11,10,9,8,6,5,7,4,3,2,1/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s4;s2s3;s5s6;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8869832 0.8922819 0.7771449 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= 4851 NPrTT= 24150 LenC2= 4724 LenP2D= 16698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.21D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.087640877706 -502.165328627353 -0.077687749647 -502.335052996766 -0.169724369414 -502.339776197628 -0.004723200862 -502.343783292006 -0.004007094378 -502.343839838579 -0.000056546573 -502.343847591134 -0.000007752555 -502.343848572952 -0.000000981818 -502.343907409417 -0.000058836465 -502.343907573484 -0.000000164066 -502.343907566243 0.000000007240 -502.343907593886 -0.000000027643 -502.343907594988 -0.000000001102 -502.343907595032 -0.000000000043 -502.343907595031 0.000000000001 -502.343907595 15 4.998061336493e+02 -2.570323468241e+03 8.687222545573e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 9.17D+01 2.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 1.16D+01 3.34D-01. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 2.05D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 6.77D-06 2.32D-04. 36 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 2.52D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.04D-14 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.005 0.137 92.851 2.986 -0.126 85.391 165.820 1.220 144.459 2.930 0.707 152.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.500S 2017-09-13T19:35:52.000+02:00 -18.75904 -18.75367 -9.99044 -9.95647 -9.93835 -9.89698 -9.89609 -9.89554 -9.89142 -9.89079 -9.88024 -0.97226 -0.88147 -0.74119 -0.71914 -0.68189 -0.63035 -0.60871 -0.58074 -0.54946 -0.50240 -0.49578 -0.44070 -0.42240 -0.41432 -0.39741 -0.38968 -0.38177 -0.36963 -0.36060 -0.34864 -0.34251 -0.33296 -0.32285 -0.31536 -0.31274 -0.29439 -0.28879 -0.28607 -0.27095 -0.26067 -0.20744 -0.19846 0.04495 0.06822 0.08224 0.09213 0.10377 0.10959 0.11685 0.12301 0.12613 0.13361 0.13799 0.14418 0.15497 0.15667 0.16493 0.16894 0.17283 0.18288 0.19037 0.19210 0.20081 0.20373 0.21167 0.21769 0.23265 0.23670 0.23946 0.25798 0.27324 0.27681 0.28380 0.30295 0.30728 0.32545 0.34242 0.34676 0.35227 0.36008 0.37049 0.38996 0.40758 0.41576 0.42502 0.42802 0.44784 0.45418 0.47685 0.49441 0.51586 0.53008 0.54053 0.56231 0.57366 0.66061 0.71602 0.74571 0.80007 0.85430 0.86414 0.89066 0.89994 0.91122 0.94435 0.98545 0.99312 1.00521 1.03436 1.04256 1.06214 1.07669 1.09172 1.10329 1.11584 1.12285 1.14586 1.15480 1.16312 1.17309 1.19127 1.19946 1.22891 1.28259 1.30965 1.35950 1.38881 1.46104 1.78061 1.84507 22.42303 22.54892 22.57802 22.58907 22.62369 22.64580 22.66476 22.66689 22.68372 41.57231 41.60813 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.293642 -0.277570 0.357958 0.343994 -0.477365 -0.409348 -0.379974 -0.430037 -0.477832 -0.745753 -0.707453 0.218151 0.210694 0.210318 0.206864 0.212407 0.207359 0.229100 0.213415 0.217322 0.223004 0.241865 0.222966 0.216932 0.219388 0.222406 0.224831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.293642 -0.277570 0.357958 0.343994 -0.048519 0.007834 0.039792 0.012478 -0.037506 -0.063990 -0.040829 0.00000 4.97687150e-01 5.81764568e-01 -7.84238325e-02 1.16004504e+02 1.37133783e-01 9.28507878e+01 2.98617319e+00 -1.26257142e-01 8.53909512e+01 -21.5566 -15.2756 -0.0004 -0.0003 0.0004 10.0927 88.0525 146.5811 160.0578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 87.8777 146.5806 160.0450 169.2506 214.3969 246.9348 257.6441 281.1694 308.3372 349.7633 376.6762 438.3417 466.5941 469.6099 573.6098 589.7838 605.4783 707.0451 765.8606 786.9025 790.7302 845.6303 862.2337 877.5886 894.0732 938.8357 948.5770 962.2329 988.6120 1013.4993 1035.8093 1069.8091 1075.2935 1101.8092 1135.5071 1156.1460 1172.7344 1198.2022 1210.5713 1234.6831 1235.8711 1266.1388 1301.9549 1318.0130 1331.4623 1341.0478 1347.2732 1358.2257 1388.3412 1397.1223 1442.7930 1448.8519 1459.3747 1464.2146 1469.7853 1473.3755 1483.6652 1486.6998 1490.7834 2981.2680 2984.8524 2990.8651 2993.0817 2993.6570 2999.8964 3004.0139 3040.1511 3044.0505 3049.9315 3053.1785 3066.2507 3076.6898 3081.5620 3103.1521 3115.7604 2.2500 2.5000 1.5521 1.4767 1.3521 1.9866 2.3336 2.1510 2.7721 2.5333 2.1218 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