Gaussian 09 GINC-KIMIK2028 CBGUSER 000276366 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12846.inp" -scrdir="/scratch/" chk=000276366.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 000276366 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 12 12 12 13 13 13 14 14 8 11 4 5 7 15 6 11 16 8 9 17 8 10 18 12 19 20 10 21 22 13 14 23 24 14 25 26 27 28 1.1889 1.2086 1.5743 1.5673 1.5322 1.1113 1.5622 1.5207 1.1152 1.5614 1.5211 1.0922 1.5591 1.5221 1.0953 1.5336 1.1098 1.1099 1.3503 1.0723 1.0721 1.5169 1.533 1.1094 1.1072 1.5322 1.1109 1.1053 1.1102 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 9 4 4 4 8 8 10 3 3 3 12 12 19 1 1 5 5 5 10 6 6 9 2 2 4 7 7 7 14 14 23 11 11 11 14 14 25 12 12 12 13 13 27 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 15 7 15 15 6 11 16 11 16 16 8 9 17 9 17 17 8 10 18 10 18 18 12 19 20 19 20 20 5 6 6 10 21 21 9 22 22 4 13 13 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 103.0149 115.299 108.9104 110.4125 109.487 109.4711 104.119 114.8075 108.9008 112.5874 108.7533 107.5114 98.8353 108.3002 115.4166 97.707 117.4227 116.4974 99.8309 106.4643 115.0485 97.6241 117.0351 118.0416 113.3411 110.5124 108.768 110.2285 108.8441 104.7663 131.4169 133.0344 95.5234 108.5615 121.9597 129.47 108.2096 122.1474 129.6421 122.5025 121.682 115.7684 113.2214 108.9273 110.3058 108.6494 110.0328 105.3847 110.1898 108.8828 111.5818 109.5258 110.4683 106.0848 112.9871 110.0832 109.4198 109.5558 108.9423 105.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 3 3 9 9 17 17 3 3 8 8 17 17 4 4 10 10 18 18 4 4 8 8 18 18 3 3 3 19 19 19 20 20 20 5 5 21 21 2 2 2 4 4 4 7 7 7 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 11 16 6 11 16 6 11 16 8 9 17 8 9 17 8 9 17 12 19 20 12 19 20 12 19 20 8 10 18 8 10 18 8 10 18 2 13 2 13 2 13 1 6 1 6 1 6 10 21 10 21 10 21 1 5 1 5 1 5 9 22 9 22 9 22 14 23 24 14 23 24 14 23 24 6 22 6 22 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 28 -3.5236 -127.0681 112.3588 116.8211 -6.7233 -127.2964 -119.6982 116.7574 -3.8157 38.5149 -62.6922 164.6641 -85.1279 173.665 41.0213 154.2772 53.0702 -79.5736 72.7364 -51.5634 -166.054 -171.052 64.6483 -49.8423 -50.4476 -174.7474 70.762 -32.8835 68.1638 -159.0536 92.0916 -166.861 -34.0784 -148.8694 -47.8221 84.9606 115.05 -67.4106 -3.8541 173.6852 -123.6149 53.9245 123.0141 -58.6709 -127.0056 51.3094 -1.7352 176.5798 69.0099 -111.975 -32.9957 146.0194 -158.9235 20.0917 -125.265 56.4638 126.4706 -51.8006 -0.4565 -178.7277 -68.2638 112.0417 34.3976 -145.2969 160.6173 -19.0771 -87.0978 151.9063 36.6966 37.3561 -83.6398 161.1504 151.7355 30.7396 -84.4702 -0.8495 178.8145 -179.7671 -0.1031 -90.7931 29.3489 146.105 91.6455 -148.2124 -31.4564 65.6018 -57.234 -172.8349 -173.2454 63.9188 -51.6821 -58.3419 178.8223 63.2214 -67.203 55.9258 170.9648 173.0437 -63.8275 51.2115 56.5474 179.6762 -65.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6074 LenP2D= 21421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.78D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00513 0.00577 0.00808 0.00941 0.01081 0.01465 0.01580 0.01910 0.02257 0.02876 0.03162 0.03507 0.03889 0.03973 0.04124 0.04492 0.04617 0.04662 0.04823 0.04891 0.05165 0.05300 0.05551 0.05800 0.05880 0.06444 0.07178 0.07407 0.07665 0.08597 0.08704 0.08815 0.08934 0.09437 0.10630 0.11396 0.11741 0.12472 0.12597 0.13898 0.14924 0.15985 0.15997 0.16642 0.20858 0.22276 0.22830 0.23612 0.24571 0.24950 0.24985 0.26704 0.27197 0.27673 0.28064 0.28311 0.28949 0.29630 0.30043 0.31221 0.32095 0.32454 0.32494 0.32579 0.32613 0.32645 0.32710 0.32791 0.33049 0.33137 0.34220 0.34549 0.36956 0.37136 0.48825 0.79770 1.05910 RFO step: Lambda=-6.41857983D-06. 1 2 3 0.00210455 0.00000628 0.00000000 0.00001746 0.00001663 0.00001663 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 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.34086 2.38398 3.02661 2.98989 2.93514 2.08916 2.97448 2.89335 2.09233 2.95879 2.87765 2.07653 2.95465 2.88056 2.07146 2.93210 2.09632 2.09405 2.59678 2.06380 2.06384 2.88577 2.92120 2.09311 2.09816 2.94239 2.08782 2.09216 2.09244 2.09207 1.78064 2.03212 1.91212 1.92892 1.91050 1.89528 1.82333 1.98944 1.88929 1.98323 1.91006 1.86640 1.72752 1.92348 1.99258 1.69205 2.03927 2.04422 1.74516 1.86674 2.00263 1.68755 2.03928 2.07192 2.01567 1.92276 1.86393 1.91365 1.88851 1.85127 2.29501 2.30889 1.67869 1.89021 2.17286 2.21974 1.88864 2.17306 2.22146 2.13195 2.11382 2.03738 2.00988 1.89341 1.90519 1.88214 1.91186 1.85497 1.93474 1.88599 1.93046 1.90535 1.90565 1.90115 1.99198 1.91477 1.90624 1.89456 1.88569 1.86634 -0.09129 -2.26606 1.94288 2.01015 -0.16462 -2.23886 -2.11457 1.99385 -0.08040 0.69027 -1.07031 2.86995 -1.48175 3.04085 0.69792 2.71473 0.95415 -1.38878 1.25792 -0.92163 -2.92463 -3.00507 1.09857 -0.90443 -0.90921 -3.08875 1.19143 -0.54262 1.20648 -2.73953 1.63609 -2.89799 -0.56082 -2.56235 -0.81325 1.52392 2.00825 -1.14083 -0.07828 3.05582 -2.18771 0.94639 2.14107 -1.03494 -2.19064 0.91653 -0.00549 3.10168 1.20363 -1.96575 -0.58119 2.53261 -2.76276 0.35104 -2.20507 0.97138 2.18283 -0.92391 -0.03331 -3.14005 -1.18411 1.96552 0.60682 -2.52673 2.79955 -0.33400 -1.41643 2.75629 0.74200 0.76782 -1.34264 2.92625 2.77956 0.66909 -1.34520 -0.01591 3.11736 -3.12876 0.00451 -1.53271 0.55450 2.63408 1.61628 -2.57969 -0.50011 1.05362 -1.07669 -3.11707 -3.11297 1.03991 -1.00048 -1.10128 3.05160 1.01121 -1.14974 0.99162 3.00959 3.05788 -1.08394 0.93402 0.98121 3.12257 -1.14265 -0.00120 -0.00089 0.00016 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00008 0.00012 0.00012 0.00002 0.00004 0.00012 0.00005 -0.00003 0.00011 -0.00002 -0.00001 0.00009 0.00009 0.00013 0.00007 0.00002 0.00004 0.00014 0.00003 0.00001 0.00007 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00003 0.00002 -0.00005 0.00013 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00012 0.00010 -0.00001 -0.00012 0.00013 0.00006 0.00004 -0.00009 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00010 -0.00007 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00008 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 0.00000 0.00004 0.00004 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00007 -0.00001 -0.00006 0.00006 0.00012 0.00007 -0.00004 0.00002 -0.00004 -0.00017 0.00021 -0.00020 0.00018 -0.00015 0.00023 0.00004 -0.00005 0.00000 -0.00009 0.00003 -0.00006 0.00002 0.00001 0.00006 0.00005 0.00001 0.00000 -0.00001 0.00008 -0.00003 0.00006 -0.00002 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00021 0.00025 0.00015 -0.00016 -0.00012 -0.00022 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00006 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00042 0.00010 -0.00004 -0.00036 0.00000 -0.00012 0.00029 0.00141 -0.00020 0.00052 0.00010 0.00024 0.00045 -0.00028 0.00010 0.00034 0.00022 -0.00017 0.00006 0.00047 0.00048 0.00082 0.00035 -0.00033 0.00034 -0.00020 -0.00002 0.00019 0.00019 -0.00012 0.00012 -0.00051 0.00017 0.00099 -0.00082 0.00001 0.00003 0.00144 0.00080 -0.00121 0.00051 -0.00143 -0.00001 -0.00002 -0.00013 0.00011 -0.00010 0.00014 -0.00050 0.00045 0.00013 0.00022 0.00009 -0.00038 -0.00099 0.00010 -0.00005 0.00003 0.00080 0.00020 -0.00011 -0.00010 -0.00024 -0.00001 -0.00054 0.00054 0.00010 -0.00067 0.00057 -0.00016 0.00023 -0.00017 -0.00089 0.00058 0.00008 0.00057 -0.00038 0.00011 0.00155 -0.00114 -0.00144 0.00041 -0.00009 0.00072 -0.00013 -0.00006 0.00037 0.00025 -0.00054 0.00011 0.00088 0.00149 0.00184 0.00191 0.00252 0.00287 0.00168 0.00230 0.00265 -0.00041 -0.00052 -0.00059 -0.00038 -0.00050 -0.00057 -0.00049 -0.00060 -0.00067 -0.00032 0.00031 0.00005 0.00022 0.00085 0.00059 -0.00018 0.00045 0.00018 -0.00102 -0.00085 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0.00073 -0.00097 -0.00186 -0.00256 -0.00264 -0.00219 -0.00289 -0.00298 -0.00165 -0.00235 -0.00244 0.00181 0.00124 0.00214 0.00240 0.00182 0.00272 0.00199 0.00142 0.00232 0.00186 0.00231 0.00294 0.00140 0.00185 0.00248 0.00140 0.00184 0.00248 0.00105 0.00151 0.00046 0.00265 0.00311 0.00206 0.00136 0.00182 0.00077 -0.00921 0.00403 -0.01005 0.00319 -0.00876 0.00448 0.00106 -0.00116 0.00060 -0.00162 0.00093 -0.00129 0.00217 0.00128 0.00255 0.00166 0.00156 0.00067 -0.00225 0.00000 -0.00224 0.00001 -0.00169 0.00056 0.00182 -0.00049 0.00199 -0.00033 0.00230 -0.00002 -0.00091 -0.00208 -0.00172 -0.00132 -0.00248 -0.00212 -0.00189 -0.00305 -0.00269 -0.00283 -0.00044 -0.00186 0.00053 0.01176 0.01198 0.01039 -0.00133 -0.00111 -0.00271 0.00188 0.00210 0.00291 0.00284 0.00305 0.00387 0.00255 0.00277 0.00359 -0.00264 -0.00272 -0.00352 -0.00263 -0.00271 -0.00351 -0.00132 -0.00140 -0.00220 2.33926 2.38250 3.02683 2.98971 2.93482 2.08911 2.97486 2.89371 2.09227 2.95945 2.87818 2.07649 2.95482 2.88069 2.07160 2.93186 2.09660 2.09402 2.59643 2.06382 2.06386 2.88627 2.92125 2.09319 2.09819 2.94223 2.08809 2.09221 2.09266 2.09212 1.78051 2.03170 1.91242 1.92891 1.91027 1.89573 1.82321 1.99080 1.88934 1.98319 1.90940 1.86577 1.72695 1.92297 1.99280 1.69290 2.03976 2.04380 1.74519 1.86663 2.00290 1.68799 2.03962 2.07108 2.01523 1.92277 1.86448 1.91357 1.88926 1.85048 2.29509 2.30909 1.67833 1.89045 2.17166 2.22066 1.88837 2.17205 2.22275 2.13215 2.11399 2.03703 2.00904 1.89402 1.90525 1.88312 1.91168 1.85436 1.93503 1.88575 1.93102 1.90551 1.90628 1.89969 1.99163 1.91494 1.90670 1.89448 1.88642 1.86536 -0.09315 -2.26862 1.94024 2.00796 -0.16751 -2.24184 -2.11622 1.99150 -0.08283 0.69209 -1.06907 2.87209 -1.47936 3.04267 0.70064 2.71673 0.95557 -1.38646 1.25977 -0.91932 -2.92169 -3.00366 1.10043 -0.90195 -0.90781 -3.08691 1.19390 -0.54157 1.20799 -2.73907 1.63874 -2.89488 -0.55876 -2.56100 -0.81143 1.52469 1.99904 -1.13679 -0.08833 3.05901 -2.19648 0.95087 2.14213 -1.03610 -2.19004 0.91491 -0.00456 3.10039 1.20580 -1.96447 -0.57864 2.53427 -2.76120 0.35172 -2.20732 0.97138 2.18059 -0.92390 -0.03500 -3.13949 -1.18229 1.96502 0.60881 -2.52706 2.80185 -0.33402 -1.41735 2.75421 0.74028 0.76650 -1.34512 2.92413 2.77767 0.66604 -1.34789 -0.01874 3.11692 -3.13062 0.00504 -1.52095 0.56648 2.64446 1.61495 -2.58080 -0.50282 1.05550 -1.07459 -3.11416 -3.11013 1.04297 -0.99661 -1.09873 3.05437 1.01480 -1.15238 0.98890 3.00606 3.05525 -1.08665 0.93051 0.97989 3.12117 -1.14486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001200 0.000127 0.009438 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218332e-05 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 12 12 12 13 13 13 14 14 8 11 4 5 7 15 6 11 16 8 9 17 8 10 18 12 19 20 10 21 22 13 14 23 24 14 25 26 27 28 1.2387 1.2615 1.6016 1.5822 1.5532 1.1055 1.574 1.5311 1.1072 1.5657 1.5228 1.0989 1.5635 1.5243 1.0962 1.5516 1.1093 1.1081 1.3742 1.0921 1.0921 1.5271 1.5458 1.1076 1.1103 1.557 1.1048 1.1071 1.1073 1.1071 -DE/DX = -0.0012|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 8 8 9 4 4 4 8 8 10 3 3 3 12 12 19 1 1 5 5 5 10 6 6 9 2 2 4 7 7 7 14 14 23 11 11 11 14 14 25 12 12 12 13 13 27 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 15 7 15 15 6 11 16 11 16 16 8 9 17 9 17 17 8 10 18 10 18 18 12 19 20 19 20 20 5 6 6 10 21 21 9 22 22 4 13 13 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 102.0233 116.4319 109.5566 110.519 109.4638 108.5917 104.4689 113.9863 108.2484 113.631 109.4383 106.9371 98.9797 110.2074 114.1663 96.9472 116.8417 117.1251 99.99 106.9565 114.7423 96.6894 116.842 118.7125 115.4895 110.1662 106.7951 109.6441 108.2035 106.0701 131.4946 132.2895 96.1818 108.3009 124.4957 127.1816 108.2109 124.5073 127.28 122.1519 121.1131 116.7336 115.1576 108.4845 109.1593 107.8384 109.5416 106.282 110.8523 108.059 110.6071 109.1685 109.1856 108.928 114.1321 109.708 109.2197 108.5502 108.0422 106.9333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 16 16 16 3 3 6 6 16 16 3 3 9 9 17 17 3 3 8 8 17 17 4 4 10 10 18 18 4 4 8 8 18 18 3 3 3 19 19 19 20 20 20 5 5 21 21 2 2 2 4 4 4 7 7 7 23 23 23 24 24 24 11 11 11 25 25 25 26 26 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 6 11 16 6 11 16 6 11 16 8 9 17 8 9 17 8 9 17 12 19 20 12 19 20 12 19 20 8 10 18 8 10 18 8 10 18 2 13 2 13 2 13 1 6 1 6 1 6 10 21 10 21 10 21 1 5 1 5 1 5 9 22 9 22 9 22 14 23 24 14 23 24 14 23 24 6 22 6 22 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 27 28 12 27 28 12 27 -5.2306 -129.8356 111.319 115.173 -9.4319 -128.2774 -121.156 114.2391 -4.6064 39.5498 -61.3242 164.4357 -84.8983 174.2277 39.9877 155.5427 54.6687 -79.5713 72.0733 -52.8054 -167.5691 -172.1777 62.9437 -51.8201 -52.0939 -176.9725 68.2637 -31.09 69.1262 -156.9638 93.7412 -166.0425 -32.1326 -146.812 -46.5958 87.3142 115.0644 -65.3646 -4.4853 175.0857 -125.3467 54.2243 122.6745 -59.2976 -125.5144 52.5134 -0.3146 177.7133 68.9632 -112.629 -33.2999 145.1079 -158.2945 20.1134 -126.3411 55.6557 125.0671 -52.9361 -1.9083 -179.9114 -67.8446 112.6158 34.7684 -144.7712 160.4026 -19.137 -81.1555 157.9238 42.5135 43.993 -76.9277 167.662 159.2569 38.3362 -77.0741 -0.9116 178.6116 -179.2646 0.2586 -87.818 31.7704 150.9215 92.6063 -147.8054 -28.6543 60.3679 -61.6896 -178.5952 -178.3601 59.5825 -57.3231 -63.0988 174.8437 57.9381 -65.8751 56.8157 172.4366 175.2037 -62.1055 53.5154 56.2192 178.9101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 176.12719999999996 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|28 H 1S|2S 1.13246 0.85916 0.98212 0.81578 0.97586 1.31716 1.11333 0.31973 0.39289 0.18575 1.13245 0.85919 0.97598 0.83764 1.34941 1.03853 1.01697 0.41857 0.25035 0.26583 1.17439 0.81402 0.72572 0.57840 0.85049 0.85170 0.89432 0.04427 0.07918 0.11041 1.17433 0.81394 0.72383 0.61635 0.85488 0.86105 0.91198 0.06948 0.02680 0.21426 1.17429 0.81401 0.72360 0.64914 0.85866 0.90147 0.88114 0.05428 0.20627 0.12521 1.17428 0.81403 0.72334 0.65782 0.85120 0.93771 0.85419 0.04890 0.27661 0.04762 1.17426 0.81414 0.72228 0.64145 0.86697 0.92104 0.88500 0.06986 0.21390 0.14332 1.17471 0.81361 0.79587 0.37659 0.65964 0.90031 0.88735 0.17882 0.05470 0.05481 1.17441 0.81407 0.75322 0.50093 0.84470 0.93507 0.82050 0.17781 0.07176 0.14662 1.17442 0.81406 0.75333 0.50462 0.83891 0.91762 0.84269 0.16319 0.02225 0.20289 1.17460 0.81370 0.79475 0.34053 0.94179 0.78469 0.74989 0.05372 0.09929 0.09619 1.17428 0.81422 0.72352 0.62884 0.87137 0.88297 0.91169 0.08416 0.12637 0.15408 1.17424 0.81414 0.72574 0.66384 0.88130 0.91478 0.89801 0.11102 0.15446 0.16568 1.17429 0.81425 0.72543 0.62336 0.89954 0.85707 0.90321 0.17760 0.06039 0.18157 0.51685 0.23754 0.51103 0.21754 0.51769 0.19587 0.51237 0.17984 0.51258 0.25501 0.51413 0.27208 0.52186 0.21621 0.52142 0.21407 0.51387 0.28564 0.51448 0.29614 0.50717 0.25983 0.51321 0.27781 0.51144 0.26009 0.51402 0.26527 -1.4410 -3.1224 -4.0780 5.3344 -79.0187 -84.2368 -87.3447 1.0669 -4.5937 -5.8971 4.5147 -0.7034 -3.8113 1.0669 -4.5937 -5.8971 2.3766 -3.6602 -14.1433 18.7497 -0.0985 -15.7869 -5.7015 0.2810 -6.4194 0.3358 -1877.1865 -765.6654 -519.1788 -24.6928 -31.3488 2.2573 -13.1937 -30.6228 -0.5632 -425.1407 -408.2459 -206.1890 -10.6466 1.6269 -4.3962 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783565 0.000000 3.435639 3.570563 0.000000 3.472135 2.447769 1.601613 0.000000 2.560469 4.300707 1.582184 2.474712 0.000000 2.566232 2.859610 2.510475 1.574027 2.328813 0.000000 3.745711 3.705086 1.553209 2.681844 2.576535 3.643726 0.000000 1.238731 3.414697 2.393351 2.403345 1.565727 1.563534 3.119191 0.000000 3.373938 4.985063 2.546889 2.882730 1.522788 2.349702 3.915499 2.312392 0.000000 3.369643 4.335322 2.961417 2.490107 2.349753 1.524325 4.392596 2.307262 1.374156 0.000000 3.980884 1.261549 2.627388 1.531096 3.694031 2.598822 2.924436 3.266066 4.359459 3.871991 0.000000 5.156654 4.042045 2.625672 3.374837 3.996620 4.701529 1.551600 4.512470 5.159395 5.506652 3.138185 0.000000 5.329094 2.431961 3.251065 2.603804 4.669324 3.996904 3.177293 4.592310 5.391463 5.071764 1.527082 2.604244 0.000000 5.499453 3.261059 3.405622 3.441128 4.831815 4.808530 2.614634 4.927143 5.883742 5.880610 2.539512 1.545830 1.557044 0.000000 4.453010 4.418953 1.105534 2.229971 2.211603 3.262525 2.174759 3.351246 2.745759 3.316071 3.311798 2.806903 3.582710 3.748126 0.000000 4.466181 3.153932 2.213974 1.107214 3.142043 2.205323 3.438050 3.324577 3.116969 2.611892 2.134925 3.845099 2.783445 3.863949 2.319934 0.000000 2.883092 5.127037 2.265895 3.475789 1.098850 3.375991 2.743094 2.283128 2.247709 3.325350 4.554708 4.216586 5.403077 5.281697 2.734095 4.154386 0.000000 2.892833 2.589377 3.486707 2.263502 3.374103 1.096171 4.448661 2.279032 3.338402 2.265089 2.756412 5.384149 4.236466 5.207171 4.262257 2.783885 4.374242 0.000000 3.134177 3.213437 2.197968 2.889731 2.842108 3.555909 1.109326 2.831235 4.266347 4.574223 2.807592 2.189826 3.327884 2.758799 3.097903 3.858273 3.012426 4.176940 0.000000 4.052822 4.750278 2.152918 3.583719 2.696829 4.348923 1.108126 3.541443 4.087067 4.859230 4.015152 2.170171 4.242374 3.514013 2.520824 4.285185 2.412265 5.243803 1.771752 0.000000 4.254729 6.065163 3.356721 3.878314 2.322785 3.417041 4.667907 3.309500 1.092116 2.212452 5.382716 5.873766 6.308148 6.743257 3.278482 3.951922 2.663685 4.361610 5.132111 4.643593 0.000000 4.249415 4.989312 3.966569 3.299969 3.417131 2.324339 5.435858 3.303186 2.213397 1.092137 4.591688 6.460505 5.761936 6.735473 4.184720 3.150131 4.344928 2.688202 5.627276 5.924538 2.695691 0.000000 5.729552 4.875228 3.522762 4.420535 4.708757 5.650811 2.173489 5.248761 5.986195 6.456185 4.119200 1.107627 3.533436 2.159963 3.687654 4.942860 4.703429 6.332133 2.622476 2.352574 6.637342 7.449504 0.000000 5.811557 4.680389 2.752647 3.556839 4.208618 4.994664 2.184265 4.989884 5.146296 5.555089 3.586276 1.110296 2.879313 2.184157 2.481220 3.723990 4.458497 5.759064 3.093791 2.613725 5.728517 6.431482 1.774593 0.000000 6.023439 2.588162 4.310069 3.456768 5.658687 4.683221 4.198746 5.390464 6.323301 5.842469 2.144444 3.539072 1.104824 2.185111 4.665639 3.561331 6.425524 4.689633 4.191495 5.268398 7.271292 6.431332 4.332339 3.843789 0.000000 5.871780 3.285522 3.256378 2.691721 4.755304 4.205928 3.478564 4.956343 5.266049 4.993762 2.178944 2.821407 1.107125 2.187036 3.244196 2.451658 5.516283 4.571445 3.929815 4.449738 6.068004 5.595139 3.814813 2.650225 1.799976 0.000000 5.244820 3.037068 3.873397 3.848012 5.089988 4.977001 2.884580 4.915030 6.267279 6.219712 2.741396 2.184050 2.178856 1.107271 4.450778 4.483462 5.479966 5.245892 2.593106 3.745366 7.193150 7.109703 2.487243 3.098545 2.515608 3.091501 0.000000 6.604668 4.173064 4.354165 4.401056 5.839064 5.835389 3.550326 6.020784 6.844000 6.851184 3.477569 2.177598 2.172042 1.107077 4.509344 4.649591 6.250791 6.209459 3.786202 4.316784 7.650897 7.660794 2.464735 2.496459 2.451634 2.532202 1.779251 0.000000 1.1968706 0.5862385 0.5259882 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6062 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.10D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.975327277909 -615.071986578021 -0.096659300112 -615.170040514670 -0.098053936649 -614.484801924427 0.685238590243 -615.187371365799 -0.702569441372 -615.256408872326 -0.069037506527 -615.258007095306 -0.001598222980 -615.258092498270 -0.000085402964 -615.258102393752 -0.000009895482 -615.258109894285 -0.000007500533 -615.258109722749 0.000000171536 -615.258110180258 -0.000000457509 -615.258110270549 -0.000000090291 -615.258110280195 -0.000000009646 -615.258110281129 -0.000000000935 -615.258110281227 -0.000000000098 -615.258110281236 -0.000000000009 -615.258110281 17 6.129273509257e+02 -3.288990007277e+03 1.133218251673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66924583e-01 -1.22846221e+00 -1.60441844e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014262144 0.018815888 0.077148276 0.007458776 0.056708239 0.052776186 0.001387188 -0.010144774 -0.004449905 0.006121248 0.004254492 -0.009976566 0.004161820 0.000880877 -0.006057003 0.003440758 0.005535112 -0.001601317 0.000791270 -0.007367214 0.005439976 -0.011164777 -0.017793294 -0.071338811 -0.003734840 -0.014973972 0.011945015 -0.007751523 0.017189023 0.005201309 -0.007836298 -0.044827636 -0.051249768 -0.008482721 -0.006790390 0.006390666 -0.009806797 0.010309178 -0.007196142 -0.013211462 -0.004866571 0.002765068 -0.000183424 -0.000010995 0.004507299 -0.001577182 -0.000087705 0.005065648 -0.000877787 -0.003544519 0.002599862 -0.000351565 0.000866418 0.000300952 -0.000741563 0.000612643 -0.000484312 0.001401954 0.000691778 -0.002475180 0.010002441 -0.007708013 -0.007582222 0.008893492 0.005025238 -0.010603297 -0.000343741 0.001464185 0.000149384 0.000900550 0.000279180 -0.001599090 0.003096032 -0.001015715 0.002763540 0.002159959 -0.003479417 -0.000097030 0.001336959 -0.000369959 -0.001285218 0.000649090 0.000347922 -0.001057321 0.077148276 0.017320367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.269330538192 -615.269731706000 -0.000401167809 -615.269724760189 0.000006945811 -615.269735785778 -0.000011025588 -615.269738277202 -0.000002491425 -615.269822293664 -0.000084016462 -615.269822700700 -0.000000407036 -615.269822647631 0.000000053069 -615.269822719105 -0.000000071474 -615.269822725442 -0.000000006337 -615.269822725736 -0.000000000294 -615.269822725758 -0.000000000022 -615.269822725772 -0.000000000014 -615.269822726 13 6.122041608766e+02 -3.264256993508e+03 1.121323805694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771162 -18.759370 -9.997262 -9.992128 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57.399501 57.409447 57.373801 57.383391 57.376033 57.398624 57.387600 105.844250 105.842616 6.122041608766D+02 PT1106.900S 2018-03-26T10:11:18.000+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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.094235 -0.144921 -0.122896 -0.266915 -0.388067 -0.385685 -0.452214 0.103603 -0.239085 -0.233964 0.150857 -0.371484 -0.503211 -0.416710 0.245610 0.271427 0.286435 0.307784 0.232415 0.213789 0.261934 0.264512 0.200488 0.189382 0.232994 0.208984 0.228474 0.220701 0.00000 -9.92748 -9.92413 -9.92115 -9.91801 -9.91745 -9.90970 -9.90942 -9.90575 -9.90523 -0.96847 -0.95463 -0.82280 -0.74936 -0.70386 -0.69590 -0.66216 -0.62251 -0.58913 -0.56538 -0.51700 -0.49667 -0.49029 -0.47040 -0.45108 -0.43632 -0.42303 -0.42054 -0.39352 -0.37943 -0.37428 -0.36952 -0.36484 -0.35760 -0.35192 -0.34291 -0.33248 -0.32771 -0.31381 -0.30733 -0.30155 -0.29324 -0.28970 -0.28261 -0.23002 -0.20828 -0.19899 -0.07237 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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 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 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|28 H 1S|2S 1.13256 0.85910 0.98472 0.84243 0.97175 1.31637 1.07779 0.33389 0.41237 0.20716 1.13255 0.85912 0.97891 0.86246 1.34779 1.01551 0.99972 0.43604 0.27256 0.28170 1.17443 0.81403 0.72573 0.59354 0.84148 0.84109 0.89377 0.04819 0.08560 0.10481 1.17437 0.81394 0.72386 0.62901 0.84809 0.85054 0.91373 0.06826 0.03392 0.19560 1.17432 0.81402 0.72388 0.65006 0.85386 0.89916 0.87610 0.05116 0.19999 0.12266 1.17430 0.81404 0.72445 0.66201 0.84601 0.93886 0.84928 0.05007 0.26732 0.04862 1.17429 0.81416 0.72195 0.64731 0.85721 0.91939 0.88329 0.06521 0.18796 0.15601 1.17481 0.81362 0.79751 0.39438 0.64491 0.89031 0.86938 0.18712 0.05550 0.04807 1.17445 0.81410 0.75293 0.51525 0.84260 0.92329 0.81173 0.17401 0.06511 0.15766 1.17446 0.81408 0.75334 0.51978 0.83655 0.90958 0.82883 0.15997 0.02268 0.20342 1.17470 0.81373 0.79499 0.37177 0.93140 0.76333 0.73490 0.05988 0.09990 0.09665 1.17430 0.81423 0.72290 0.63700 0.86295 0.87774 0.91326 0.08454 0.12841 0.15939 1.17427 0.81416 0.72578 0.66801 0.87480 0.91244 0.89407 0.10422 0.14876 0.16714 1.17432 0.81426 0.72541 0.63122 0.89368 0.85225 0.90174 0.16691 0.06703 0.18239 0.51816 0.24601 0.51326 0.22044 0.51437 0.20583 0.51060 0.18058 0.51184 0.25484 0.51427 0.28227 0.51301 0.23399 0.51263 0.23222 0.51373 0.28664 0.51305 0.29974 0.50854 0.25907 0.51228 0.28457 0.51209 0.25964 0.51396 0.26865 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.138151 -0.186364 -0.122663 -0.251334 -0.365202 -0.374951 -0.426788 0.124389 -0.231132 -0.222696 0.158740 -0.374731 -0.483642 -0.409204 0.235836 0.266299 0.279794 0.308821 0.233326 0.203461 0.252998 0.255144 0.199632 0.187210 0.232395 0.203147 0.228278 0.217388 0.00000 -5.79824298e-01 -1.30900000e+00 -1.74639871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4738 -3.3271 -4.4389 5.7398 -78.4817 -84.5201 -88.0698 1.4438 -5.3001 -5.9485 5.2088 -0.8295 -4.3793 1.4438 -5.3001 -5.9485 0.6493 -6.1062 -15.3297 19.1531 -0.9442 -18.9095 -7.0380 -0.2393 -6.6759 0.8715 -1922.4519 -785.2462 -533.0317 -26.2621 -40.3226 2.4792 -9.8495 -34.2677 3.8784 -437.9863 -420.6493 -211.0661 -10.0565 2.1563 -4.0917 0 -615.2698227 9.478E-9 3.378E-4 3.8726396,-0.6167406,-3.255899,1.0734368,-3.9405229,-4.4225651 C01 [X(C12H14O2)] -0.5798243 -1.309 -1.7463987 @ -0.000150344 -0.000237878 -0.001169602 -0.000132419 -0.001033878 -0.000173590 0.000039844 -0.000176530 -0.000140862 -0.000151306 -0.000317675 0.000447276 0.000064315 -0.000195983 0.000093545 0.000064894 -0.000037278 0.000031237 -0.000040284 0.000005937 -0.000167538 -0.000106240 0.000352716 0.001297301 -0.000021273 0.000221315 -0.000151267 0.000138279 -0.000156852 -0.000048563 0.000262200 0.001929588 -0.000521763 0.000045375 0.000009540 0.000057567 0.000024749 -0.000487404 0.000373992 -0.000020867 -0.000046289 -0.000124788 0.000041879 -0.000016265 0.000042524 -0.000025805 0.000078407 0.000089815 0.000046835 -0.000034253 -0.000034858 0.000033053 0.000064022 -0.000045873 0.000007207 0.000033328 0.000114677 0.000026449 0.000045331 0.000073382 -0.000003598 -0.000128491 -0.000003727 -0.000019280 0.000154142 -0.000031315 0.000012528 -0.000091546 -0.000048563 -0.000003791 -0.000029370 -0.000028394 0.000009670 0.000037537 -0.000101659 -0.000033979 0.000049213 -0.000032935 -0.000056192 0.000033320 0.000058813 -0.000051898 -0.000024703 0.000145169 176.12719999999996 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276366 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13321.inp" -scrdir="/scratch/" chk=000276366-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 000276366 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001922 0.000340 0.025426 0.008544 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.434777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.4592723667 168 392 168 51 51 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 28 28 28 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783565 0.000000 3.435638 3.570563 0.000000 3.472135 2.447769 1.601613 0.000000 2.560469 4.300707 1.582183 2.474712 0.000000 2.566231 2.859610 2.510474 1.574027 2.328813 0.000000 3.745710 3.705086 1.553209 2.681844 2.576534 3.643726 0.000000 1.238731 3.414696 2.393350 2.403345 1.565727 1.563534 3.119190 0.000000 3.373938 4.985063 2.546888 2.882730 1.522788 2.349701 3.915498 2.312392 0.000000 3.369643 4.335321 2.961416 2.490106 2.349753 1.524325 4.392596 2.307262 1.374155 0.000000 3.980883 1.261548 2.627388 1.531097 3.694031 2.598821 2.924437 3.266065 4.359459 3.871991 0.000000 5.156654 4.042045 2.625672 3.374837 3.996619 4.701528 1.551600 4.512469 5.159394 5.506652 3.138186 0.000000 5.329093 2.431960 3.251065 2.603804 4.669324 3.996904 3.177293 4.592309 5.391463 5.071763 1.527082 2.604244 0.000000 5.499453 3.261058 3.405622 3.441128 4.831816 4.808530 2.614634 4.927143 5.883742 5.880610 2.539512 1.545831 1.557044 0.000000 4.453010 4.418952 1.105534 2.229971 2.211603 3.262524 2.174759 3.351245 2.745759 3.316071 3.311798 2.806903 3.582710 3.748126 0.000000 4.466181 3.153931 2.213974 1.107214 3.142043 2.205323 3.438050 3.324576 3.116969 2.611892 2.134926 3.845099 2.783444 3.863949 2.319934 0.000000 2.883092 5.127037 2.265895 3.475789 1.098850 3.375991 2.743095 2.283128 2.247709 3.325350 4.554708 4.216586 5.403077 5.281697 2.734096 4.154387 0.000000 2.892833 2.589377 3.486707 2.263502 3.374104 1.096172 4.448662 2.279033 3.338402 2.265089 2.756412 5.384150 4.236466 5.207171 4.262257 2.783885 4.374242 0.000000 3.134176 3.213436 2.197968 2.889731 2.842107 3.555909 1.109327 2.831234 4.266346 4.574222 2.807592 2.189827 3.327884 2.758800 3.097903 3.858273 3.012426 4.176941 0.000000 4.052822 4.750277 2.152918 3.583719 2.696828 4.348922 1.108126 3.541442 4.087066 4.859229 4.015152 2.170171 4.242375 3.514013 2.520823 4.285185 2.412265 5.243803 1.771752 0.000000 4.254729 6.065163 3.356721 3.878313 2.322785 3.417040 4.667907 3.309500 1.092116 2.212451 5.382716 5.873765 6.308147 6.743257 3.278482 3.951921 2.663684 4.361610 5.132110 4.643592 0.000000 4.249415 4.989313 3.966569 3.299969 3.417132 2.324340 5.435858 3.303187 2.213398 1.092137 4.591688 6.460505 5.761936 6.735473 4.184720 3.150132 4.344928 2.688202 5.627276 5.924538 2.695691 0.000000 5.729551 4.875227 3.522763 4.420535 4.708756 5.650811 2.173488 5.248761 5.986195 6.456184 4.119200 1.107627 3.533436 2.159963 3.687654 4.942860 4.703429 6.332133 2.622476 2.352574 6.637342 7.449505 0.000000 5.811556 4.680388 2.752647 3.556838 4.208618 4.994664 2.184264 4.989883 5.146295 5.555089 3.586276 1.110295 2.879313 2.184157 2.481220 3.723990 4.458496 5.759064 3.093792 2.613724 5.728517 6.431482 1.774593 0.000000 6.023438 2.588161 4.310069 3.456767 5.658687 4.683221 4.198747 5.390463 6.323301 5.842469 2.144444 3.539072 1.104824 2.185111 4.665638 3.561331 6.425524 4.689632 4.191495 5.268398 7.271292 6.431332 4.332339 3.843789 0.000000 5.871779 3.285521 3.256378 2.691720 4.755304 4.205927 3.478564 4.956343 5.266048 4.993761 2.178944 2.821408 1.107125 2.187036 3.244196 2.451658 5.516283 4.571445 3.929815 4.449738 6.068003 5.595138 3.814813 2.650226 1.799976 0.000000 5.244819 3.037068 3.873397 3.848012 5.089988 4.977001 2.884579 4.915030 6.267278 6.219712 2.741396 2.184050 2.178857 1.107271 4.450777 4.483463 5.479965 5.245892 2.593106 3.745366 7.193149 7.109703 2.487242 3.098545 2.515609 3.091502 0.000000 6.604667 4.173063 4.354165 4.401056 5.839064 5.835388 3.550326 6.020783 6.843999 6.851184 3.477569 2.177598 2.172043 1.107076 4.509344 4.649591 6.250791 6.209459 3.786202 4.316784 7.650896 7.660794 2.464734 2.496459 2.451634 2.532202 1.779251 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,7,13,9,10,3,5,6,11,4,8,2,1/CRV:5.3,6.3,10.3,12.3,13.1,14.1/rA:28O1O1CCCCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s5s6;s5;s6s9;s2s4;s7;s11;s12s13;s3;s4;s5;s6;s7;s7;s9;s10;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1968707 0.5862386 0.5259882 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= 6328 NPrTT= 32214 LenC2= 6062 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.10D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.991443034056 -615.078482964859 -0.087039930803 -615.145559323850 -0.067076358992 -614.679717238156 0.465842085695 -615.234217511275 -0.554500273119 -615.267430512419 -0.033213001144 -615.269552388298 -0.002121875879 -615.269635212302 -0.000082824004 -615.269641317907 -0.000006105605 -615.269827481507 -0.000186163600 -615.269827458323 0.000000023184 -615.269827749046 -0.000000290723 -615.269827902270 -0.000000153224 -615.269827907735 -0.000000005465 -615.269827908607 -0.000000000872 -615.269827908692 -0.000000000085 -615.269827908705 -0.000000000013 -615.269827909 17 6.122041363838e+02 -3.264257093375e+03 1.121323856716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191888. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 1.71D+02 6.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 5.76D+01 2.42D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 1.72D-01 4.79D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 1.05D-04 8.50D-04. 55 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.14D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.11D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 5.36D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.872 0.076 118.746 -4.466 1.737 109.416 191.021 -1.240 230.785 -5.374 18.725 228.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.900S 2018-03-26T10:17:46.000+02:00 -18.77116 -18.75937 -9.99726 -9.99213 -9.93117 -9.92748 -9.92413 -9.92115 -9.91801 -9.91745 -9.90970 -9.90941 -9.90575 -9.90523 -0.96847 -0.95463 -0.82281 -0.74936 -0.70386 -0.69590 -0.66216 -0.62251 -0.58913 -0.56538 -0.51700 -0.49668 -0.49029 -0.47040 -0.45108 -0.43633 -0.42303 -0.42053 -0.39352 -0.37943 -0.37428 -0.36952 -0.36484 -0.35760 -0.35192 -0.34291 -0.33248 -0.32771 -0.31381 -0.30733 -0.30155 -0.29324 -0.28970 -0.28261 -0.23002 -0.20828 -0.19899 -0.07237 -0.06124 -0.04070 0.06259 0.07985 0.09045 0.09890 0.10032 0.10563 0.11247 0.11372 0.11461 0.12731 0.13555 0.14347 0.15030 0.15940 0.16425 0.16709 0.17452 0.17625 0.18699 0.19291 0.20554 0.20965 0.21629 0.21915 0.23064 0.23938 0.25376 0.27088 0.28191 0.28807 0.28987 0.30508 0.30959 0.31874 0.32912 0.33023 0.34408 0.35415 0.36678 0.37178 0.38198 0.38963 0.39513 0.40604 0.41276 0.41964 0.43293 0.43928 0.45447 0.46495 0.47848 0.48880 0.49995 0.51596 0.52184 0.53092 0.55070 0.56384 0.57410 0.59433 0.60586 0.62125 0.63872 0.65388 0.67642 0.71434 0.73574 0.74144 0.78108 0.79391 0.85918 0.87140 0.89159 0.90293 0.92731 0.94502 0.95880 0.96674 0.99387 1.00734 1.03796 1.05205 1.07469 1.09243 1.11035 1.12347 1.13885 1.14409 1.16011 1.17967 1.22277 1.24371 1.25661 1.34295 1.35891 1.40732 1.45752 1.54012 1.67139 1.72833 22.37270 22.46236 22.51698 22.54289 22.56198 22.60981 22.62575 22.64237 22.66896 22.67769 22.68511 22.70726 41.52372 41.54919 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.138174 -0.186383 -0.122785 -0.251365 -0.365091 -0.374980 -0.426617 0.124421 -0.231196 -0.222652 0.158751 -0.374809 -0.483650 -0.409075 0.235825 0.266307 0.279770 0.308823 0.233279 0.203444 0.253021 0.255135 0.199626 0.187212 0.232386 0.203159 0.228250 0.217369 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 O O C C C C C C C C C C C C -0.138174 -0.186383 0.113040 0.014942 -0.085321 -0.066157 0.010106 0.124421 0.021825 0.032483 0.158751 0.012029 -0.048105 0.036544 0.00000 -6.10103981e-01 -1.19959474e+00 -1.81333120e+00 1.32871578e+02 7.61850302e-02 1.18745616e+02 -4.46586663e+00 1.73719177e+00 1.09415938e+02 -14.7799 -5.1015 -0.0008 -0.0005 0.0006 6.7940 51.4778 84.4537 107.6349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3321 84.4151 107.6291 162.3023 209.2810 223.3109 272.0385 304.8788 327.3793 359.5234 389.4907 402.4611 456.5740 524.0804 566.0859 601.9348 616.5955 676.7426 705.9249 731.5373 759.6534 796.1354 817.4763 824.4999 831.4831 854.5490 911.3234 920.8329 934.8023 947.1295 969.7644 977.0732 988.3045 1001.2307 1036.4781 1049.0831 1070.8002 1095.8956 1103.1065 1105.9637 1140.9718 1158.9368 1168.9985 1190.0058 1209.0269 1228.5893 1231.4819 1241.2596 1249.1263 1267.3387 1297.4659 1309.1449 1311.8546 1324.5228 1344.8500 1348.9878 1350.5368 1452.8558 1461.7223 1466.0768 1469.7226 1551.4006 1614.3487 1718.6492 2964.2707 2968.7883 2985.1420 2988.1946 2995.1589 3013.1726 3027.1128 3031.9867 3047.9731 3069.3627 3102.1492 3136.4576 3168.4232 3197.7568 5.7014 4.7590 6.3808 3.2062 3.0972 3.3465 2.5676 3.3440 4.7654 2.7911 3.1073 4.1795 1.8347 3.7646 3.0381 3.7233 3.8792 3.0297 1.9989 4.3070 4.5053 3.3083 3.0318 2.9437 2.1651 1.8494 2.5874 1.4033 2.1609 2.6243 2.3068 2.1818 2.6628 2.2093 2.6821 1.5962 2.5237 1.3705 1.7603 1.7978 1.5854 1.4461 1.5283 1.2565 1.4898 1.4331 1.3237 1.4494 1.3364 1.2137 1.4814 1.4155 1.6244 1.4590 1.4245 1.4560 1.3983 1.1084 1.0818 1.0907 1.0858 5.5848 9.2011 11.7615 1.0626 1.0619 1.0614 1.0691 1.0757 1.0905 1.0962 1.0977 1.1017 1.1026 1.0902 1.0907 1.0885 1.1083 0.0089 0.0200 0.0435 0.0498 0.0799 0.0983 0.1120 0.1831 0.3009 0.2126 0.2777 0.3989 0.2253 0.6092 0.5736 0.7948 0.8689 0.8175 0.5869 1.3580 1.5318 1.2355 1.1937 1.1790 0.8819 0.7957 1.2661 0.7011 1.1126 1.3870 1.2782 1.2272 1.5324 1.3049 1.6976 1.0350 1.7049 0.9698 1.2620 1.2956 1.2160 1.1444 1.2305 1.0483 1.2831 1.2745 1.1828 1.3157 1.2285 1.1485 1.4693 1.4293 1.6471 1.5080 1.5179 1.5611 1.5027 1.3785 1.3619 1.3812 1.3819 7.9197 14.1281 20.4685 5.5013 5.5142 5.5725 5.6244 5.6859 5.8336 5.9183 5.9454 6.0301 6.1200 6.1811 6.3219 6.4380 6.6772 0.6248 1.2720 2.7915 0.1228 4.2439 0.4828 1.5704 1.2538 1.7470 3.8042 0.8820 1.3978 0.1033 3.6812 4.0146 10.8909 4.6887 11.1822 51.1692 13.1132 18.4690 1.9391 1.7869 0.4250 6.5918 0.7252 1.7141 0.1317 3.2469 4.8676 5.4958 0.3249 3.1205 11.3719 17.9684 6.9590 8.3700 1.5525 31.3363 2.6290 8.1007 23.8484 6.2575 5.0374 29.0726 2.9776 1.9912 2.3643 0.9459 1.8292 13.5551 6.4741 18.4147 7.7962 0.7811 5.9541 0.0965 11.1273 7.7887 11.1548 17.4080 3.9079 99.8916 261.9541 31.0182 15.9893 31.4909 5.3621 17.0222 20.2056 54.5973 36.6465 46.9249 26.9350 17.8828 2.5763 3.1127 14.6039 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.27 -0.05 0.09 -0.22 0.25 0.02 -0.02 0.02 -0.02 -0.03 -0.04 -0.01 0.04 0.12 0.01 0.00 -0.14 -0.06 -0.04 -0.07 0.00 0.13 -0.03 0.00 -0.09 0.09 -0.01 -0.11 -0.08 0.03 -0.05 0.09 -0.03 0.01 -0.18 0.00 0.09 0.07 -0.03 0.00 -0.07 0.11 -0.04 0.03 -0.11 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