Gaussian 09 GINC-KIMIK2035 CBGUSER 000271994 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.14910319999984 0 1 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7935.inp" -scrdir="/scratch/" chk=000271994.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 000271994 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 7 13 12 13 10 11 28 12 13 14 8 9 12 10 20 21 11 22 23 24 25 26 27 15 16 17 29 18 30 19 31 19 32 1.3343 1.481 1.3837 1.2013 1.1965 1.4951 1.4951 1.0267 1.4351 1.4423 1.4458 1.5254 1.5254 1.5492 1.5379 1.1147 1.1055 1.5379 1.1055 1.1146 1.1143 1.1127 1.1127 1.1143 1.4076 1.4082 1.3951 1.0946 1.3945 1.0953 1.3978 1.0904 1.3984 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 10 10 11 12 12 13 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 5 5 5 8 8 24 5 5 5 9 9 26 3 3 6 2 2 4 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 28 28 13 14 14 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 7 7 4 6 6 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18 111.8215 111.7065 109.4771 109.4762 110.9861 125.5664 123.4473 106.7896 106.8596 103.6447 113.3649 112.6803 112.6537 110.0591 108.3543 111.7232 109.8954 110.9075 105.7786 110.0492 111.7184 108.371 110.8756 109.9003 105.8063 109.4764 113.212 107.6772 109.5661 109.504 107.3205 109.4775 107.6779 113.2215 109.5042 109.5665 107.3081 125.7328 128.6542 105.6124 122.1422 107.9322 129.9251 119.4854 119.7065 120.808 119.7353 120.8435 119.4174 119.749 120.9602 119.287 118.4369 120.334 121.229 118.4268 120.3412 121.232 118.5825 118.5741 122.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 11 11 11 28 28 28 10 10 10 28 28 28 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 6 6 16 16 6 6 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 12 4 6 8 24 25 8 24 25 9 26 27 9 26 27 3 7 3 7 2 4 2 4 15 16 15 16 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 6 3 6 3 6 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17 119.7353 -118.6445 0.5459 179.3992 -0.3595 61.5995 -60.9597 -179.4275 -176.9721 60.4687 -57.9992 -61.6102 179.4155 60.9569 176.9608 57.9866 -60.472 -179.4022 0.3364 0.7056 -179.5559 -0.0034 -179.7369 179.8916 0.158 -19.5688 160.325 160.5517 -19.5544 170.3638 50.1757 -65.9651 52.9543 -67.2338 176.6253 -76.4858 163.3261 47.1852 -170.3273 66.053 -50.1289 -52.9586 -176.5783 67.2398 76.4949 -47.1247 -163.3066 179.2134 -0.5148 64.1509 -115.5773 -65.6539 114.6179 -55.6037 69.1027 -173.4404 63.6482 -171.6455 -54.1885 -179.7483 -55.0419 62.415 55.6175 173.4559 -69.1018 179.7268 -62.4349 55.0074 -63.6518 54.1865 171.6288 179.774 0.4874 -0.1186 -179.4053 179.9968 0.7064 -0.1108 -179.4012 0.2216 -179.7907 179.5184 -0.4938 0.2261 -179.7542 179.5284 -0.4519 179.9007 -0.1041 -0.0869 179.9082 179.8734 -0.1217 -0.1464 179.8584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8724 LenP2D= 28867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.50D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00518 0.00518 0.00594 0.00739 0.01094 0.01170 0.01326 0.01825 0.02012 0.02061 0.02088 0.02115 0.02125 0.02134 0.02137 0.02148 0.02260 0.02709 0.03161 0.04116 0.04388 0.04750 0.05109 0.05255 0.05557 0.05921 0.06087 0.06503 0.07019 0.07277 0.08046 0.08069 0.08509 0.08686 0.08999 0.11110 0.11932 0.12233 0.13301 0.15866 0.15999 0.16019 0.16061 0.16558 0.16616 0.20888 0.21402 0.22023 0.23169 0.24330 0.25000 0.25014 0.25575 0.25809 0.26795 0.27450 0.28015 0.28632 0.29004 0.29543 0.32083 0.32109 0.32120 0.32157 0.32192 0.32316 0.32461 0.32688 0.33087 0.33122 0.34092 0.34377 0.34746 0.35038 0.36033 0.37631 0.40194 0.41407 0.42045 0.43227 0.44442 0.45771 0.46064 0.46485 0.48168 0.51151 0.52334 0.90923 1.06310 RFO step: Lambda=-2.86091540D-08. 1 2 0.00027065 0.00000004 0.00000020 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.66005 2.85397 2.63992 2.37029 2.33921 2.79472 2.79545 1.94044 2.67972 2.71801 2.72712 2.92227 2.92136 2.90481 2.92299 2.08763 2.08908 2.92291 2.08882 2.08758 2.10709 2.08777 2.08774 2.10663 2.67931 2.67890 2.66388 2.06217 2.66389 2.06283 2.65455 2.06618 2.65479 2.06614 1.92938 1.97153 1.96693 1.96727 1.94056 2.18779 2.15481 1.88269 1.88371 1.79949 1.94348 1.97238 1.97211 1.94109 1.86681 1.92755 1.90428 1.93117 1.89100 1.94130 1.92695 1.86628 1.93058 1.90458 1.89225 1.90307 1.97162 1.90093 1.90593 1.89666 1.88431 1.90311 1.89997 1.97245 1.89655 1.90574 1.88466 2.20739 2.20863 1.86716 2.16760 1.88812 2.22747 2.08673 2.09458 2.10184 2.09252 2.10002 2.09050 2.09168 2.10146 2.08979 2.06948 2.11588 2.09782 2.07034 2.11526 2.09759 2.07135 2.07138 2.14046 2.08014 -2.10122 -0.01046 -3.13330 0.01045 1.08531 -1.03715 -3.13072 -2.94321 1.21751 -0.87606 -1.08511 3.13158 1.03769 2.94358 0.87709 -1.21680 3.14020 -0.00068 0.00415 -3.13674 -0.00607 3.13778 3.13011 -0.00922 -0.58101 2.55150 2.56677 -0.58390 2.96258 0.88485 -1.16941 0.89872 -1.17900 3.04992 -1.34297 2.86248 0.80823 -2.96186 1.17114 -0.88398 -0.89862 -3.04880 1.17926 1.34322 -0.80695 -2.86208 -3.13438 0.00650 1.12114 -2.02116 -1.10564 2.03525 -0.96778 1.19409 -3.03760 1.08738 -3.03394 -0.98245 -3.11691 -0.95504 1.09645 0.96747 3.03611 -1.19533 3.11557 -1.09898 0.95277 -1.08735 0.98129 3.03304 3.13029 0.00740 -0.00219 -3.12508 -3.13836 0.02764 -0.00592 -3.12311 0.00672 -3.13827 3.12972 -0.01528 0.00918 -3.13378 3.12653 -0.01643 3.13807 -0.00337 -0.00016 -3.14159 3.13712 -0.00463 -0.00312 3.13832 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 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-0.00018 -0.00001 0.00010 0.00007 0.00011 -0.00040 -0.00043 -0.00038 -0.00010 -0.00012 -0.00007 0.00039 0.00038 0.00042 0.00014 0.00008 0.00014 0.00008 -0.00004 0.00013 -0.00004 0.00013 -0.00028 -0.00034 -0.00028 -0.00034 0.00004 0.00004 0.00008 0.00004 0.00004 0.00007 0.00012 0.00012 0.00016 -0.00006 -0.00008 -0.00003 -0.00005 -0.00006 -0.00002 -0.00006 -0.00008 -0.00003 -0.00015 -0.00008 -0.00023 -0.00017 -0.00014 -0.00007 -0.00013 -0.00017 -0.00008 -0.00015 -0.00019 -0.00010 -0.00015 -0.00019 -0.00010 0.00014 0.00008 0.00018 0.00012 0.00006 0.00016 0.00015 0.00009 0.00019 -0.00009 -0.00002 -0.00002 0.00005 0.00002 0.00006 -0.00004 -0.00001 0.00006 0.00003 -0.00001 -0.00004 0.00007 0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00002 2.66011 2.85387 2.64000 2.37033 2.33923 2.79486 2.79557 1.94047 2.67971 2.71788 2.72711 2.92228 2.92146 2.90469 2.92297 2.08763 2.08908 2.92288 2.08881 2.08759 2.10706 2.08778 2.08776 2.10661 2.67925 2.67885 2.66390 2.06220 2.66390 2.06285 2.65453 2.06616 2.65477 2.06612 1.92940 1.97139 1.96678 1.96711 1.94062 2.18773 2.15482 1.88273 1.88373 1.79951 1.94341 1.97245 1.97205 1.94111 1.86678 1.92754 1.90429 1.93119 1.89099 1.94132 1.92692 1.86625 1.93061 1.90462 1.89224 1.90306 1.97157 1.90087 1.90599 1.89670 1.88434 1.90309 1.89992 1.97239 1.89660 1.90581 1.88469 2.20731 2.20873 1.86714 2.16757 1.88805 2.22756 2.08667 2.09457 2.10192 2.09250 2.09999 2.09055 2.09166 2.10142 2.08984 2.06941 2.11592 2.09786 2.07026 2.11530 2.09762 2.07129 2.07131 2.14058 2.08031 -2.10111 -0.01041 -3.13348 0.01044 1.08541 -1.03708 -3.13061 -2.94361 1.21709 -0.87644 -1.08521 3.13146 1.03762 2.94397 0.87746 -1.21638 3.14035 -0.00060 0.00429 -3.13666 -0.00611 3.13791 3.13007 -0.00909 -0.58129 2.55116 2.56649 -0.58424 2.96262 0.88490 -1.16933 0.89876 -1.17897 3.04999 -1.34285 2.86261 0.80838 -2.96193 1.17107 -0.88401 -0.89867 -3.04886 1.17925 1.34316 -0.80703 -2.86211 -3.13453 0.00642 1.12090 -2.02133 -1.10577 2.03518 -0.96791 1.19392 -3.03768 1.08723 -3.03413 -0.98255 -3.11706 -0.95523 1.09635 0.96760 3.03619 -1.19515 3.11568 -1.09892 0.95293 -1.08721 0.98138 3.03322 3.13020 0.00738 -0.00221 -3.12503 -3.13833 0.02770 -0.00596 -3.12312 0.00678 -3.13825 3.12970 -0.01533 0.00925 -3.13376 3.12657 -0.01644 3.13804 -0.00340 -0.00015 -3.14159 3.13708 -0.00467 -0.00310 3.13834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001251 0.000271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.290634e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 7 13 12 13 10 11 28 12 13 14 8 9 12 10 20 21 11 22 23 24 25 26 27 15 16 17 29 18 30 19 31 19 32 1.4076 1.5103 1.397 1.2543 1.2379 1.4789 1.4793 1.0268 1.418 1.4383 1.4431 1.5464 1.5459 1.5372 1.5468 1.1047 1.1055 1.5467 1.1054 1.1047 1.115 1.1048 1.1048 1.1148 1.4178 1.4176 1.4097 1.0913 1.4097 1.0916 1.4047 1.0934 1.4049 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 10 10 11 12 12 13 2 2 2 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 5 5 5 8 8 24 5 5 5 9 9 26 3 3 6 2 2 4 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 28 28 13 14 14 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 7 7 4 6 6 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18 110.5454 112.9605 112.6968 112.7165 111.1862 125.3514 123.4617 107.8701 107.9285 103.1033 111.3534 113.009 112.9933 111.2164 106.9601 110.4404 109.1073 110.6478 108.3464 111.2284 110.4063 106.9298 110.6143 109.1245 108.418 109.0379 112.9658 108.915 109.202 108.6704 107.963 109.0399 108.8605 113.0132 108.6645 109.1911 107.9831 126.4742 126.5454 106.9804 124.1943 108.181 127.6245 119.5608 120.0106 120.4265 119.8924 120.3223 119.7767 119.8447 120.4045 119.7361 118.5726 121.231 120.196 118.6217 121.1954 120.1828 118.6794 118.6811 122.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 7 7 11 11 11 28 28 28 10 10 10 28 28 28 13 13 14 14 12 12 14 14 12 12 13 13 2 2 2 9 9 9 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 6 6 16 16 6 6 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 12 4 6 8 24 25 8 24 25 9 26 27 9 26 27 3 7 3 7 2 4 2 4 15 16 15 16 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 3 6 3 6 3 6 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 119.1834 -120.3911 -0.5996 -179.5248 0.5989 62.184 -59.4245 -179.3771 -168.6333 69.7583 -50.1943 -62.1724 179.4261 59.4552 168.6549 50.2535 -69.7175 179.9205 -0.039 0.2377 -179.7218 -0.3475 179.7817 179.3423 -0.5285 -33.2896 146.1904 147.065 -33.455 169.7433 50.6983 -67.002 51.493 -67.552 174.7477 -76.9468 164.0083 46.3079 -169.7023 67.1016 -50.6483 -51.4872 -174.6833 67.5668 76.961 -46.2351 -163.985 -179.5868 0.3727 64.2364 -115.8041 -63.3482 116.6112 -55.4498 68.4163 -174.0419 62.3021 -173.8318 -56.29 -178.5856 -54.7196 62.8222 55.4319 173.9561 -68.4874 178.5088 -62.967 54.5895 -62.3006 56.2236 173.7801 179.3524 0.424 -0.1254 -179.0538 -179.8146 1.5838 -0.3391 -178.9408 0.3853 -179.8099 179.3195 -0.8756 0.5262 -179.5522 179.1372 -0.9411 179.7979 -0.1929 -0.009 -179.9998 179.744 -0.2653 -0.1785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.14910319999984 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.713286 0.000000 6.413454 3.559245 0.000000 6.439343 2.260058 4.655192 0.000000 10.178023 4.162323 3.841791 6.358489 0.000000 5.538909 2.285531 2.348668 2.393145 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13091 0.86137 1.02388 0.90518 1.14312 1.41126 1.39432 0.32414 0.47921 0.49509 1.13240 0.85919 0.95208 0.91585 1.03841 1.10363 1.28239 0.20227 0.28657 0.45292 1.13243 0.85919 0.97364 0.83336 1.32050 1.08047 1.01633 0.41322 0.18304 0.35347 1.13245 0.85920 0.97658 0.82617 1.24154 1.12461 1.04919 0.35816 0.24402 0.36176 1.15946 0.83090 0.84181 0.78004 1.01380 1.11590 0.88586 0.24676 0.33869 0.05970 1.15921 0.83097 0.82148 0.75730 0.97519 0.96831 1.13757 0.15184 0.11366 0.45874 1.17445 0.81373 0.74582 0.53114 0.89359 0.69517 0.93823 0.00092 -0.03323 0.05836 1.17426 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0.27374 0.50389 0.24878 0.51166 0.26309 0.51286 0.26539 0.51285 0.26543 0.51157 0.26228 0.51043 0.21902 0.50702 0.20276 0.50615 0.20210 0.51099 0.22841 0.51066 0.22737 2.4113 -2.6233 0.2033 3.5689 -111.7142 -117.2182 -105.0077 -8.7654 -0.1224 4.3504 -0.4008 -5.9048 6.3056 -8.7654 -0.1224 4.3504 25.6045 -33.2891 1.0086 -16.4022 -6.7240 6.1496 7.9578 5.0827 2.9152 -7.6998 -6426.4532 -1242.8021 -416.4311 -279.9663 53.4341 34.3944 15.8907 47.9055 -14.5018 -1042.1219 -1007.6276 -261.1048 26.7864 17.2954 6.5183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.14910319999984 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.826934 0.000000 6.495775 3.611319 0.000000 6.491012 2.329714 4.719392 0.000000 10.263241 4.210926 3.837911 6.460250 0.000000 5.638862 2.296561 2.387219 2.403095 5.090325 0.000000 7.944022 1.510257 2.496455 3.580865 2.906657 2.376316 0.000000 8.847594 2.470938 3.184011 4.530911 2.464152 3.475303 1.546396 0.000000 8.842702 2.471466 3.177133 4.545807 2.464462 3.481734 1.545919 2.553848 0.000000 9.529269 3.850608 3.283209 5.939317 1.478902 4.480448 2.552474 1.546782 2.948035 0.000000 9.525090 3.850923 3.276990 5.950334 1.479291 4.485395 2.552228 2.948015 1.546740 2.466232 0.000000 6.556737 2.386699 1.254302 3.553463 3.800759 1.418046 1.537157 2.571470 2.570839 3.238416 3.238086 0.000000 6.548375 1.396987 3.566823 1.237857 5.293813 1.438310 2.390256 3.446860 3.457453 4.775537 4.782977 2.356651 0.000000 4.195768 3.679005 3.003387 2.998073 6.342421 1.443128 3.782599 4.792998 4.796150 5.670289 5.673026 2.541958 2.537777 0.000000 3.701684 4.722410 2.966907 4.296713 6.660143 2.472194 4.488836 5.229994 5.548259 5.837125 6.114500 3.042009 3.750052 1.417828 0.000000 3.702198 4.347666 4.298977 2.959045 7.487165 2.477638 4.791411 5.938978 5.644065 6.930532 6.688457 3.747058 3.027067 1.417611 2.460823 0.000000 2.419213 6.033837 4.241770 5.261413 8.016971 3.762904 5.882469 6.632895 6.882932 7.199039 7.422454 4.425060 4.937698 2.447356 1.409665 2.838294 0.000000 2.419343 5.743798 5.264020 4.234614 8.718916 3.766095 6.117259 7.205208 6.962713 8.112603 7.905646 4.938163 4.411030 2.446583 2.837179 1.409671 2.464880 0.000000 1.407636 6.428463 5.209544 5.204816 8.919915 4.231229 6.542991 7.469914 7.466753 8.197728 8.195144 5.177867 5.170265 2.788131 2.419621 2.420350 1.404729 1.404855 0.000000 9.701339 2.587895 4.221117 4.730930 2.720925 4.195919 2.146726 1.104726 2.817826 2.175236 3.349645 3.477240 3.803400 5.579348 6.166777 6.594469 7.566851 7.918646 8.310206 0.000000 8.418198 2.777779 3.322331 4.395917 3.430419 3.381296 2.192604 1.105495 3.513312 2.195586 3.944671 2.732706 3.417448 4.537160 4.832934 5.727848 6.190058 6.910431 7.076177 1.792026 0.000000 8.408743 2.778756 3.309954 4.422226 3.430354 3.392025 2.191643 3.512961 1.105353 3.944057 2.195016 2.730839 3.435613 4.542215 5.403457 5.194166 6.638385 6.472224 7.069809 3.830075 4.354279 0.000000 9.696356 2.587747 4.215566 4.745009 2.721397 4.200924 2.145889 2.817395 1.104701 3.349624 2.175402 3.476392 3.812687 5.581694 6.446572 6.321542 7.793146 7.691471 8.306879 2.630750 3.829580 1.792698 0.000000 8.877902 4.260494 2.635151 6.111474 2.171922 4.292905 2.861217 2.184104 3.383398 1.115022 2.773422 2.979448 4.912339 5.279062 5.205090 6.622395 6.500233 7.684670 7.602493 3.091971 2.495192 4.195730 4.054467 0.000000 10.340254 4.622614 4.258543 6.683564 2.113535 5.382222 3.496720 2.169613 3.934330 1.104798 3.409179 4.224781 5.585771 6.549098 6.639783 7.829506 7.978026 8.993581 9.028459 2.467670 2.534151 4.978394 4.145645 1.795460 0.000000 10.334509 4.622800 4.250956 6.700309 2.113167 5.389603 3.496252 3.933698 2.169490 3.408622 1.104785 4.224697 5.596683 6.553697 7.054441 7.461351 8.321534 8.673365 9.025220 4.144697 4.978403 2.534408 2.467362 3.775054 4.216975 0.000000 8.873539 4.261054 2.627703 6.123060 2.172658 4.298809 2.861427 3.384238 2.183748 2.774370 1.114782 2.979658 4.920304 5.282609 5.533037 6.353255 6.761954 7.452739 7.599944 4.055132 4.197643 2.493470 3.091729 2.615931 3.776115 1.795485 0.000000 10.980030 5.236316 4.487564 7.473450 1.026839 6.002475 3.904400 3.378481 3.378905 2.100823 2.101400 4.656905 6.294616 7.187918 7.384579 8.368554 8.701193 9.553807 9.670616 3.613774 4.248848 4.248934 3.614469 2.572029 2.389448 2.389555 2.572909 0.000000 4.584427 4.740207 2.403585 4.792790 6.033905 2.698986 4.215208 4.710423 5.310533 5.111270 5.651087 2.773827 4.034542 2.182507 1.091256 3.449983 2.169309 3.928379 3.411497 5.729404 4.275628 5.340870 6.246389 4.365647 5.848950 6.644824 5.022584 6.679478 0.000000 4.584521 4.055011 4.795636 2.392356 7.565331 2.709616 4.772623 6.015545 5.498033 7.132355 6.716996 4.027107 2.752707 2.183476 3.450885 1.091601 3.929806 2.169163 3.412100 6.515319 5.910297 4.976970 6.025355 6.984209 8.042062 7.405693 6.533120 8.497083 4.354066 0.000000 2.646121 6.903129 4.721452 6.274531 8.491258 4.655460 6.605095 7.208219 7.609837 7.611572 7.980393 5.118389 5.888919 3.447159 2.186533 3.931453 1.093378 3.447518 2.171113 8.197155 6.710196 7.427017 8.562638 6.801243 8.321647 8.893728 7.236242 9.088524 2.518582 5.022949 0.000000 2.646043 6.453127 6.276795 4.712556 9.632413 4.660136 6.970585 8.117408 7.737334 9.085823 8.759893 5.886954 5.100426 3.446270 3.930306 2.186142 3.447380 1.093352 2.171064 8.762205 7.850149 7.165520 8.400037 8.707663 9.978778 9.467959 8.346226 10.488172 5.021505 2.517501 4.336706 0.000000 0.8973658 0.1955529 0.1742205 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8705 LenP2D= 28744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -936.669687288669 -936.409664622213 0.260022666456 -936.935220119071 -0.525555496858 -937.022958771458 -0.087738652386 -937.058680563976 -0.035721792519 -937.063466119462 -0.004785555486 -937.063932094604 -0.000465975142 -937.063982352928 -0.000050258324 -937.063993465266 -0.000011112338 -937.063950888849 0.000042576416 -937.063950858001 0.000000030849 -937.063951281162 -0.000000423161 -937.063951377265 -0.000000096104 -937.063951419614 -0.000000042348 -937.063951420829 -0.000000001215 -937.063951420912 -0.000000000084 -937.063951420930 -0.000000000017 -937.063951421 17 9.334744589881e+02 -5.081807283999e+03 1.766167533417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.48679173e-01 -1.03208515e+00 7.99820338e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056634852 -0.014975118 0.002183942 0.006680794 0.005961042 -0.000317511 0.000971601 -0.077297737 0.005766918 -0.040477061 0.054950016 -0.003738455 -0.010949735 -0.001045307 0.000122561 0.001122215 0.002245832 -0.000194347 -0.009645465 0.002797625 -0.000470022 0.011623795 0.001009654 -0.007745857 0.011695712 0.002185169 0.007549192 0.009719055 -0.002725555 -0.004854657 0.009571576 -0.001931175 0.005007534 -0.001995426 0.080760042 -0.005492233 0.028474766 -0.052396990 0.003350926 0.014649660 0.004513865 -0.000671482 0.008873898 -0.008615716 -0.004355767 0.004286166 0.011619017 0.004078256 -0.000768036 -0.003018948 -0.000529802 -0.002429084 0.002072531 0.000603275 0.035626863 0.009551642 -0.001292167 -0.002513078 -0.004740514 0.004123644 -0.002449710 -0.001852405 0.001385108 -0.002472765 -0.002030210 -0.001110111 -0.002565540 -0.005242288 -0.003498730 -0.000291691 0.000014185 0.001426363 -0.003336684 0.001081200 0.002950348 -0.003362870 0.000661069 -0.003068759 -0.000362440 -0.000217938 -0.001261624 0.004784792 -0.001173743 0.000047091 -0.002059288 0.002862685 0.001062635 -0.000043865 -0.003347209 -0.001186896 -0.002834013 -0.001201733 -0.000104062 -0.002889291 -0.000472988 0.000234691 0.080760042 0.016888197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.078548443034 -937.078561271242 -0.000012828208 -937.078560577326 0.000000693916 -937.078561405304 -0.000000827978 -937.078561435362 -0.000000030057 -937.078561440791 -0.000000005430 -937.078561441402 -0.000000000610 -937.078561441428 -0.000000000026 -937.078561441407 0.000000000021 -937.078561441 9 9.327518308932e+02 -5.056771689604e+03 1.754128294946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.281429 -18.829649 -18.785119 -18.781819 -14.092116 -13.992386 -10.078153 -10.044031 -10.003971 -10.002213 -9.977897 -9.934767 -9.934083 -9.933952 -9.933482 -9.931923 -9.931617 -9.922445 -9.921989 -1.110106 -1.050823 -0.993732 -0.970869 -0.901774 -0.842238 -0.803988 -0.753079 -0.711167 -0.708024 -0.704411 -0.639547 -0.609998 -0.600278 -0.589143 -0.570657 -0.548185 -0.521842 -0.507904 -0.487213 -0.477646 -0.466129 -0.444840 -0.424146 -0.421296 -0.416875 -0.415059 -0.405784 -0.402657 -0.400483 -0.394090 -0.390306 -0.381387 -0.376390 -0.361329 -0.356994 -0.354123 -0.346492 -0.337369 -0.328388 -0.318093 -0.316129 -0.314270 -0.285626 -0.271056 -0.268360 -0.251051 -0.239866 -0.226691 -0.181031 -0.087543 -0.063883 -0.061370 -0.014264 0.016472 0.041033 0.055150 0.064191 0.079835 0.088039 0.097515 0.104050 0.108296 0.113917 0.116286 0.126410 0.134498 0.137831 0.143282 0.144531 0.147672 0.157045 0.161804 0.164484 0.180005 0.181095 0.194262 0.198503 0.199163 0.206388 0.211972 0.220988 0.230574 0.238829 0.243637 0.261614 0.264630 0.279885 0.287172 0.292810 0.293172 0.304922 0.315568 0.318019 0.324542 0.326481 0.330775 0.339602 0.347894 0.352574 0.355317 0.361621 0.371641 0.386519 0.388433 0.391269 0.394947 0.403128 0.416554 0.422165 0.432273 0.441735 0.450541 0.456157 0.466634 0.467364 0.486031 0.501628 0.502907 0.510317 0.532170 0.546975 0.560288 0.570299 0.591263 0.597865 0.605483 0.617768 0.634198 0.655770 0.699823 0.710160 0.741274 0.748730 0.766218 0.776555 0.802893 0.837444 0.843812 0.848559 0.866823 0.877881 0.883102 0.886488 0.898681 0.908489 0.915880 0.932496 0.944117 0.953400 0.966845 0.972618 0.977216 1.004792 1.014079 1.030742 1.065032 1.074405 1.098417 1.104308 1.133573 1.141258 1.147824 1.177269 1.193662 1.206091 1.210102 1.221263 1.322847 1.331215 1.422133 1.434467 1.457493 1.481754 1.637325 1.716520 1.778040 1.929693 22.246953 22.359611 22.406445 22.484835 22.513384 22.545619 22.568621 22.592328 22.601684 22.640437 22.653685 22.665467 22.744500 31.470941 31.491262 41.497879 41.533185 41.546793 52.984041 37.167871 29.114850 29.116540 29.116825 22.043970 22.049373 15.957733 15.955215 15.957941 15.957595 15.956933 15.958849 15.958866 15.954513 15.954625 15.954466 15.954536 15.956069 15.956110 3.670315 2.306897 2.602526 2.723219 2.230850 1.694480 1.621004 1.755553 1.839409 1.623846 1.435144 1.845036 1.871078 1.618576 1.423204 1.694022 1.629243 1.627577 1.411064 2.086055 1.422671 1.363655 1.537943 1.260941 1.311456 1.770098 1.946629 1.350660 1.406905 1.932713 1.833548 1.959240 1.758513 1.834569 1.203956 2.093300 1.940306 1.531158 1.723022 1.282311 1.987195 1.916062 1.514964 2.032432 2.266943 2.237606 1.367686 2.370981 1.790857 1.675615 2.201601 1.878586 1.500423 2.304428 2.369139 2.470894 1.509285 1.890240 1.823871 1.390713 1.812465 1.712965 1.220823 1.796978 1.235110 1.764082 1.325065 1.489892 1.490663 1.443728 1.449511 1.746497 1.598873 1.305806 1.430685 1.956072 1.410289 1.511440 1.310158 1.315378 1.500031 2.178006 1.527503 1.938130 1.536622 1.357391 1.356828 1.539461 1.335210 1.371141 1.821735 1.566275 2.120055 1.705093 1.612784 2.066209 1.640520 1.928172 1.732328 2.064085 1.835669 1.673869 2.111710 1.798748 1.888234 2.268988 1.692230 2.497722 2.173950 2.272157 2.579257 2.056332 2.086866 2.210715 2.200312 2.092349 2.118241 2.452484 2.385131 2.303790 2.126959 2.017091 2.106191 2.048915 2.607029 3.125103 2.312097 1.995700 2.073170 2.227542 2.516216 2.225410 2.486929 2.427660 2.436127 2.493165 2.402340 2.790327 2.797444 2.836784 2.709192 2.795919 2.820567 3.164901 2.856405 2.980714 2.838036 2.932117 2.861295 2.994495 2.926600 3.023912 2.944361 2.782277 3.140749 3.038363 3.144283 2.785237 2.572044 3.145932 2.910647 2.667013 2.734591 3.151056 2.698697 2.734773 2.943147 2.844029 2.965257 3.070769 3.381711 3.058834 3.237925 3.668613 5.089737 5.234948 5.382642 6.415347 57.407048 57.396663 57.412536 57.406923 57.402146 57.407467 57.412315 57.393889 57.400762 57.372793 57.390127 57.396589 57.383072 80.073862 80.073181 105.847998 105.840640 105.841387 135.434645 9.327518308932D+02 PT2864.700S 2018-03-15T05:11:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.168475 -0.225714 -0.165632 -0.173667 -0.272914 -0.374263 0.181818 -0.415808 -0.412772 -0.444392 -0.443789 0.148494 0.211962 0.444621 -0.295383 -0.311630 -0.411731 -0.406857 0.342156 0.247376 0.214458 0.214886 0.247327 0.225250 0.221745 0.221714 0.226156 0.270545 0.290213 0.291746 0.260593 0.261968 0.00000 -13.99239 -10.07815 -10.04403 -10.00397 -10.00221 -9.97790 -9.93477 -9.93408 -9.93395 -9.93348 -9.93192 -9.93162 -9.92244 -9.92199 -1.11011 -1.05082 -0.99373 -0.97087 -0.90177 -0.84224 -0.80399 -0.75308 -0.71117 -0.70802 -0.70441 -0.63955 -0.61000 -0.60028 -0.58914 -0.57066 -0.54819 -0.52184 -0.50790 -0.48721 -0.47765 -0.46613 -0.44484 -0.42415 -0.42130 -0.41687 -0.41506 -0.40578 -0.40266 -0.40048 -0.39409 -0.39031 -0.38139 -0.37639 -0.36133 -0.35699 -0.35412 -0.34649 -0.33737 -0.32839 -0.31809 -0.31613 -0.31427 -0.28563 -0.27106 -0.26836 -0.25105 -0.23987 -0.22669 -0.18103 -0.08754 -0.06388 -0.06137 -0.01426 0.01647 0.04103 0.05515 0.06419 0.07984 0.08804 0.09752 0.10405 0.10830 0.11392 0.11629 0.12641 0.13450 0.13783 0.14328 0.14453 0.14767 0.15704 0.16180 0.16448 0.18001 0.18109 0.19426 0.19850 0.19916 0.20639 0.21197 0.22099 0.23057 0.23883 0.24364 0.26161 0.26463 0.27988 0.28717 0.29281 0.29317 0.30492 0.31557 0.31802 0.32454 0.32648 0.33078 0.33960 0.34789 0.35257 0.35532 0.36162 0.37164 0.38652 0.38843 0.39127 0.39495 0.40313 0.41655 0.42217 0.43227 0.44173 0.45054 0.45616 0.46663 0.46736 0.48603 0.50163 0.50291 0.51032 0.53217 0.54697 0.56029 0.57030 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1.17454 0.81399 0.78295 0.32325 0.69410 0.92950 0.85945 0.01335 -0.05897 0.13843 0.50785 0.24521 0.51185 0.27875 0.51175 0.27749 0.50790 0.24575 0.51096 0.26422 0.51553 0.26296 0.51556 0.26314 0.51075 0.26100 0.50640 0.21946 0.51029 0.21035 0.50941 0.21012 0.50883 0.23052 0.50867 0.22948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.201028 -0.227614 -0.199464 -0.199068 -0.282513 -0.358001 0.159872 -0.397468 -0.395654 -0.434844 -0.435784 0.148908 0.219000 0.469127 -0.306477 -0.317039 -0.369912 -0.367239 0.329406 0.246936 0.209405 0.210758 0.246358 0.224820 0.221509 0.221299 0.228250 0.274136 0.279361 0.280468 0.260647 0.261844 0.00000 1.22298850e+00 -9.83930844e-01 1.28661252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1085 -2.5009 0.3270 4.0030 -110.1982 -119.3759 -104.4921 -8.7305 -0.1858 7.4620 1.1572 -8.0205 6.8633 -8.7305 -0.1858 7.4620 71.5313 -34.1790 4.7958 -12.6063 -8.6251 10.7054 5.6479 3.0552 5.6752 -12.3348 -6443.5969 -1256.6203 -454.3460 -315.7737 56.5526 42.0841 34.4138 44.5069 -9.4109 -1071.0296 -1012.6102 -262.3497 45.3754 18.1321 3.4664 0 -937.0785614 6.69E-9 2.065E-5 0.8603507,-5.9630474,5.1026968,-6.4909308,-0.1381491,5.547828 C01 [X(C13H13F1N2O3)] 1.2229885 -0.9839308 0.1286613 @ -0.000032923 -0.000005366 0.000004513 0.000017614 -0.000027476 0.000004663 -0.000017127 -0.000028151 -0.000000294 0.000023881 -0.000006225 0.000005369 0.000036416 0.000003625 0.000002562 0.000035399 0.000017536 -0.000001956 -0.000056402 0.000004695 -0.000023599 0.000008033 -0.000011544 0.000001334 0.000020823 -0.000016160 0.000016679 -0.000031479 -0.000001104 -0.000015761 -0.000033817 0.000007587 0.000015354 0.000038084 0.000045914 0.000011610 -0.000061515 -0.000006748 -0.000028486 -0.000040338 -0.000006990 0.000002299 0.000015716 0.000027479 0.000008305 0.000017793 -0.000014231 -0.000005952 -0.000039151 -0.000024411 0.000002919 -0.000043561 0.000005782 0.000003771 0.000094433 0.000027686 -0.000003048 -0.000000165 -0.000000260 -0.000003381 0.000000323 -0.000000886 -0.000000806 0.000000681 0.000005609 -0.000005956 -0.000000491 0.000007779 -0.000004663 0.000004667 -0.000002009 0.000006172 0.000006379 -0.000010244 -0.000000354 0.000008088 -0.000001805 0.000003703 0.000006861 0.000002018 -0.000001363 -0.000008044 -0.000003915 0.000003945 0.000010497 -0.000002480 0.000002968 0.000007345 0.000006513 -0.000003212 0.000003786 0.000008753 0.000007428 0.000008194 -0.000000971 -0.000004763 251.14910319999984 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271994 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.14910319999984 0 1 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8618.inp" -scrdir="/scratch/" chk=000271994-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 000271994 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000021 0.011747 0.003308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.551747e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.8129268232 216 508 216 69 69 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.14910319999984 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.826934 0.000000 6.495776 3.611319 0.000000 6.491012 2.329715 4.719393 0.000000 10.263241 4.210926 3.837911 6.460250 0.000000 5.638862 2.296562 2.387219 2.403095 5.090325 0.000000 7.944022 1.510257 2.496454 3.580866 2.906657 2.376317 0.000000 8.847595 2.470938 3.184011 4.530911 2.464152 3.475303 1.546397 0.000000 8.842702 2.471466 3.177132 4.545808 2.464462 3.481734 1.545919 2.553849 0.000000 9.529270 3.850608 3.283208 5.939317 1.478902 4.480448 2.552474 1.546782 2.948035 0.000000 9.525091 3.850923 3.276990 5.950334 1.479292 4.485395 2.552228 2.948016 1.546740 2.466233 0.000000 6.556738 2.386699 1.254302 3.553463 3.800759 1.418047 1.537157 2.571470 2.570838 3.238415 3.238086 0.000000 6.548376 1.396987 3.566823 1.237858 5.293813 1.438310 2.390256 3.446860 3.457453 4.775537 4.782977 2.356651 0.000000 4.195768 3.679005 3.003387 2.998073 6.342421 1.443128 3.782598 4.792998 4.796150 5.670289 5.673026 2.541958 2.537777 0.000000 3.701684 4.722410 2.966908 4.296713 6.660143 2.472193 4.488836 5.229995 5.548259 5.837125 6.114501 3.042010 3.750051 1.417828 0.000000 3.702199 4.347666 4.298977 2.959045 7.487165 2.477638 4.791412 5.938978 5.644064 6.930532 6.688457 3.747059 3.027067 1.417612 2.460823 0.000000 2.419214 6.033837 4.241771 5.261413 8.016971 3.762904 5.882469 6.632895 6.882931 7.199039 7.422454 4.425060 4.937698 2.447356 1.409665 2.838295 0.000000 2.419344 5.743798 5.264021 4.234613 8.718916 3.766095 6.117259 7.205208 6.962713 8.112603 7.905646 4.938163 4.411030 2.446583 2.837179 1.409670 2.464881 0.000000 1.407637 6.428464 5.209545 5.204816 8.919916 4.231229 6.542991 7.469914 7.466753 8.197728 8.195145 5.177868 5.170265 2.788132 2.419621 2.420350 1.404729 1.404855 0.000000 9.701340 2.587896 4.221117 4.730931 2.720925 4.195920 2.146726 1.104727 2.817827 2.175236 3.349645 3.477241 3.803400 5.579348 6.166778 6.594470 7.566852 7.918647 8.310207 0.000000 8.418198 2.777779 3.322330 4.395917 3.430418 3.381296 2.192603 1.105495 3.513312 2.195585 3.944670 2.732705 3.417448 4.537159 4.832934 5.727848 6.190057 6.910431 7.076176 1.792026 0.000000 8.408743 2.778756 3.309954 4.422226 3.430354 3.392025 2.191642 3.512961 1.105353 3.944057 2.195015 2.730839 3.435613 4.542215 5.403457 5.194166 6.638385 6.472224 7.069810 3.830075 4.354278 0.000000 9.696357 2.587747 4.215565 4.745010 2.721397 4.200924 2.145889 2.817395 1.104702 3.349624 2.175402 3.476393 3.812687 5.581694 6.446572 6.321543 7.793146 7.691471 8.306879 2.630750 3.829580 1.792698 0.000000 8.877903 4.260494 2.635150 6.111474 2.171922 4.292905 2.861217 2.184104 3.383398 1.115022 2.773423 2.979447 4.912339 5.279062 5.205091 6.622395 6.500233 7.684670 7.602493 3.091971 2.495191 4.195730 4.054466 0.000000 10.340255 4.622614 4.258543 6.683564 2.113535 5.382222 3.496720 2.169613 3.934331 1.104798 3.409180 4.224781 5.585771 6.549098 6.639783 7.829507 7.978026 8.993582 9.028459 2.467671 2.534151 4.978395 4.145645 1.795460 0.000000 10.334510 4.622800 4.250956 6.700310 2.113167 5.389603 3.496252 3.933698 2.169490 3.408622 1.104785 4.224697 5.596684 6.553697 7.054441 7.461351 8.321535 8.673365 9.025221 4.144697 4.978403 2.534408 2.467362 3.775055 4.216976 0.000000 8.873539 4.261054 2.627703 6.123061 2.172659 4.298809 2.861427 3.384238 2.183747 2.774370 1.114783 2.979658 4.920304 5.282609 5.533038 6.353255 6.761954 7.452739 7.599944 4.055132 4.197642 2.493470 3.091729 2.615931 3.776115 1.795486 0.000000 10.980031 5.236317 4.487563 7.473450 1.026839 6.002476 3.904400 3.378481 3.378905 2.100824 2.101400 4.656905 6.294616 7.187918 7.384580 8.368555 8.701193 9.553807 9.670616 3.613774 4.248848 4.248933 3.614469 2.572029 2.389449 2.389555 2.572909 0.000000 4.584428 4.740207 2.403585 4.792789 6.033905 2.698985 4.215208 4.710423 5.310532 5.111270 5.651087 2.773827 4.034542 2.182506 1.091256 3.449983 2.169309 3.928379 3.411496 5.729405 4.275628 5.340869 6.246389 4.365647 5.848950 6.644824 5.022584 6.679478 0.000000 4.584522 4.055011 4.795637 2.392356 7.565331 2.709616 4.772623 6.015545 5.498033 7.132355 6.716996 4.027108 2.752707 2.183476 3.450885 1.091601 3.929807 2.169163 3.412101 6.515319 5.910297 4.976969 6.025355 6.984208 8.042063 7.405693 6.533120 8.497084 4.354066 0.000000 2.646121 6.903129 4.721452 6.274530 8.491258 4.655459 6.605095 7.208219 7.609837 7.611572 7.980393 5.118389 5.888918 3.447159 2.186533 3.931453 1.093377 3.447519 2.171112 8.197156 6.710195 7.427017 8.562638 6.801243 8.321647 8.893728 7.236242 9.088524 2.518582 5.022949 0.000000 2.646043 6.453127 6.276796 4.712556 9.632413 4.660136 6.970585 8.117409 7.737334 9.085823 8.759893 5.886955 5.100426 3.446271 3.930306 2.186142 3.447381 1.093352 2.171064 8.762205 7.850149 7.165520 8.400038 8.707663 9.978778 9.467959 8.346226 10.488172 5.021505 2.517501 4.336706 0.000000 C13H13FN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.14910319999984 AuxInfo=1/0/N:17,18,15,16,8,9,10,11,19,14,12,13,7,1,5,6,3,4,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:32FOO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s5s8;s5s9;s3s6s7;s2s4s6;s6;s14;s14;s15;s16;s1s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8973657 0.1955529 0.1742205 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= 9870 NPrTT= 51159 LenC2= 8705 LenP2D= 28744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -936.672324601644 -936.272360939166 0.399963662478 -936.821331956521 -0.548971017355 -937.060814790811 -0.239482834289 -937.068343300692 -0.007528509881 -937.077319579013 -0.008976278321 -937.078187167772 -0.000867588759 -937.078323599169 -0.000136431396 -937.078342926689 -0.000019327521 -937.078344825696 -0.000001899007 -937.078561228761 -0.000216403065 -937.078561266866 -0.000000038105 -937.078561677766 -0.000000410900 -937.078561849658 -0.000000171891 -937.078561884666 -0.000000035008 -937.078561888150 -0.000000003484 -937.078561888364 -0.000000000214 -937.078561888432 -0.000000000069 -937.078561888416 0.000000000016 -937.078561888 19 9.327517869796e+02 -5.056771448533e+03 1.754128172842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 3.58D+02 9.42D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.33D+02 3.01D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.48D-01 8.65D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 5.50D-04 2.24D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.16D-07 2.98D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.09D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.99D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.836 -6.988 151.823 -2.960 9.465 104.729 367.862 -18.880 332.050 -9.263 22.380 171.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.500S 2018-03-15T05:20:58.000+01:00 -24.28143 -18.82965 -18.78512 -18.78182 -14.09212 -13.99239 -10.07816 -10.04403 -10.00397 -10.00221 -9.97790 -9.93477 -9.93408 -9.93395 -9.93348 -9.93192 -9.93162 -9.92244 -9.92199 -1.11011 -1.05082 -0.99373 -0.97087 -0.90178 -0.84224 -0.80399 -0.75308 -0.71117 -0.70802 -0.70441 -0.63955 -0.61000 -0.60028 -0.58914 -0.57066 -0.54819 -0.52184 -0.50790 -0.48721 -0.47765 -0.46613 -0.44484 -0.42415 -0.42130 -0.41688 -0.41506 -0.40578 -0.40266 -0.40048 -0.39409 -0.39031 -0.38139 -0.37639 -0.36133 -0.35699 -0.35412 -0.34649 -0.33737 -0.32839 -0.31809 -0.31613 -0.31427 -0.28563 -0.27106 -0.26836 -0.25105 -0.23987 -0.22669 -0.18103 -0.08754 -0.06388 -0.06137 -0.01427 0.01647 0.04103 0.05515 0.06419 0.07983 0.08804 0.09751 0.10405 0.10830 0.11392 0.11628 0.12641 0.13450 0.13783 0.14328 0.14453 0.14767 0.15705 0.16180 0.16448 0.18000 0.18109 0.19426 0.19850 0.19916 0.20639 0.21197 0.22099 0.23057 0.23883 0.24364 0.26161 0.26462 0.27988 0.28717 0.29281 0.29317 0.30492 0.31557 0.31802 0.32454 0.32648 0.33078 0.33960 0.34789 0.35256 0.35532 0.36162 0.37165 0.38652 0.38843 0.39127 0.39493 0.40313 0.41655 0.42216 0.43227 0.44173 0.45053 0.45616 0.46663 0.46736 0.48603 0.50163 0.50291 0.51030 0.53216 0.54698 0.56029 0.57029 0.59126 0.59786 0.60549 0.61777 0.63421 0.65578 0.69983 0.71017 0.74128 0.74873 0.76622 0.77655 0.80288 0.83744 0.84381 0.84855 0.86682 0.87788 0.88310 0.88649 0.89867 0.90849 0.91588 0.93250 0.94412 0.95340 0.96685 0.97262 0.97722 1.00479 1.01408 1.03075 1.06503 1.07440 1.09842 1.10431 1.13358 1.14126 1.14782 1.17727 1.19366 1.20609 1.21010 1.22126 1.32285 1.33121 1.42213 1.43447 1.45749 1.48175 1.63733 1.71652 1.77803 1.92969 22.24695 22.35961 22.40644 22.48484 22.51338 22.54562 22.56862 22.59233 22.60168 22.64044 22.65369 22.66547 22.74450 31.47094 31.49126 41.49788 41.53318 41.54679 52.98404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.201028 -0.227596 -0.199456 -0.199070 -0.282510 -0.357989 0.159815 -0.397481 -0.395565 -0.434821 -0.435840 0.148898 0.218967 0.469167 -0.306493 -0.317047 -0.369917 -0.367246 0.329413 0.246934 0.209404 0.210757 0.246352 0.224813 0.221503 0.221304 0.228260 0.274137 0.279369 0.280471 0.260647 0.261849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O N N C C C C C C C C C C C C C -0.201028 -0.227596 -0.199456 -0.199070 -0.008373 -0.357989 0.159815 0.058858 0.061543 0.011495 0.013724 0.148898 0.218967 0.469167 -0.027125 -0.036576 -0.109270 -0.105397 0.329413 0.00000 1.22875514e+00 -9.71519759e-01 1.63428540e-01 2.23835728e+02 -6.98767688e+00 1.51822986e+02 -2.96019450e+00 9.46496503e+00 1.04729493e+02 -3.5216 0.0005 0.0005 0.0007 3.1736 12.3899 30.4406 43.9215 64.4642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2589 43.5689 64.4507 84.2351 107.5253 153.6127 162.4224 207.3407 225.3530 272.4830 286.7687 304.2481 319.4084 361.3624 364.1535 387.2259 411.3432 422.1658 430.1038 457.5141 494.6442 515.2951 558.1869 585.1571 622.6184 626.6537 654.7746 678.3383 704.5521 725.1451 728.5238 776.5324 806.0360 816.3816 819.3022 832.7653 865.8290 920.6976 921.4668 938.0245 950.1846 953.2155 981.1732 1006.4091 1034.5454 1039.8326 1056.6247 1081.8589 1120.0927 1123.7243 1143.5926 1161.3034 1167.0326 1168.4327 1180.3996 1210.1926 1232.0926 1278.6973 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