Gaussian 09 GINC-KIMIK2027 CBGUSER 000259196 EM64L-G09RevD.01 21-Feb-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 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18321.inp" -scrdir="/scratch/" chk=000259196.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 000259196 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 12 3 8 11 4 7 5 6 9 19 8 20 10 21 22 10 23 24 25 26 13 27 28 14 15 16 29 17 30 18 31 18 32 33 1.3821 1.4595 1.4086 1.3994 1.4649 1.4393 1.412 1.4119 1.432 1.3834 1.0819 1.3912 1.0698 1.3767 1.0864 1.0759 1.4325 1.0878 1.1061 1.1031 1.1061 1.5043 1.107 1.1056 1.4012 1.4033 1.3976 1.092 1.3971 1.0878 1.3983 1.0887 1.3991 1.0886 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 8 2 2 4 3 3 5 4 4 9 4 4 8 3 3 10 2 2 6 1 1 5 7 7 9 2 2 2 24 24 25 1 1 1 13 13 27 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 4 7 7 5 6 6 9 19 19 8 20 20 10 21 21 6 22 22 5 10 10 9 23 23 24 25 26 25 26 26 13 27 28 27 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 117.3876 108.7721 125.2307 125.9972 106.9813 131.0655 121.9532 119.6091 107.2619 133.129 117.0739 119.3861 123.54 107.7102 125.586 126.7038 117.8844 120.6581 121.4575 109.2746 122.0948 128.6306 125.7661 110.7279 123.5059 119.9734 121.965 118.0614 110.7532 111.194 110.7553 107.9414 108.1329 107.9395 105.5487 108.5255 108.1806 111.3313 112.524 110.489 120.9587 119.0146 120.018 119.8952 119.4431 120.6593 119.7748 120.4224 119.8028 120.1666 119.7981 120.0353 120.2397 119.8137 119.9464 119.9046 120.0751 120.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 8 8 11 11 3 3 11 11 3 3 3 8 8 8 2 2 7 7 2 2 4 4 3 3 6 6 3 3 5 5 4 4 19 19 4 4 20 20 3 3 21 21 1 1 5 5 1 1 27 27 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 12 12 12 3 3 3 3 8 8 8 8 11 11 11 11 11 11 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 10 13 27 28 4 7 4 7 6 22 6 22 24 25 26 24 25 26 5 6 5 6 10 21 10 21 9 19 9 19 8 20 8 20 1 10 1 10 2 22 2 22 9 23 9 23 7 23 7 23 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -1.0623 179.048 178.7699 59.334 -60.5735 0.0071 -179.9663 179.9541 -0.0194 -0.0084 179.9959 -179.9549 0.0494 59.9976 -179.9859 -59.9706 -120.0645 -0.0481 119.9673 179.9906 -0.0033 -0.033 179.9731 179.9998 0.0349 0.0298 -179.9352 -0.013 -179.9963 179.979 -0.0043 -0.0018 179.9929 -179.9945 0.0002 -179.8136 0.0626 0.1689 -179.9549 0.0063 -179.9984 -179.9884 0.007 0.018 -179.8479 179.9826 0.1168 179.8255 -0.3034 -0.0671 179.8039 -22.7342 158.3412 94.8278 -84.0968 -140.5092 40.5662 -178.9666 1.5953 -0.0528 -179.4908 178.7123 -1.3521 -0.2227 179.713 0.2805 -179.7609 179.7116 -0.3298 0.2719 -179.8744 -179.6642 0.1896 -0.232 179.8528 179.8095 -0.1057 -0.0454 179.8699 -179.8989 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8146 LenP2D= 26593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00473 0.00829 0.01301 0.01464 0.01550 0.01701 0.01748 0.01802 0.01889 0.01958 0.02008 0.02024 0.02047 0.02062 0.02091 0.02098 0.02108 0.02112 0.02116 0.02119 0.02119 0.02154 0.02184 0.02244 0.02595 0.06350 0.07241 0.07281 0.07478 0.11808 0.13749 0.14235 0.15987 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16014 0.16027 0.16035 0.16110 0.16223 0.21997 0.22010 0.22535 0.22962 0.23078 0.23770 0.24297 0.24364 0.24600 0.24994 0.25422 0.26823 0.32045 0.32941 0.32977 0.33023 0.33063 0.33362 0.33715 0.34338 0.34962 0.34982 0.35051 0.35077 0.35180 0.35263 0.35362 0.36177 0.36333 0.36556 0.36816 0.37575 0.38616 0.40008 0.41272 0.41661 0.42032 0.42741 0.42928 0.44226 0.45298 0.45845 0.46014 0.46055 0.46587 0.48387 0.51209 0.52610 RFO step: Lambda=-3.68441092D-08. 1 2 3 0.00126433 0.00000113 0.00000000 0.00000041 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.66942 2.76496 2.65275 2.64999 2.76360 2.71932 2.67289 2.68881 2.73329 2.66344 2.06656 2.63830 2.05698 2.65319 2.06955 2.05850 2.70031 2.06757 2.09046 2.08186 2.09009 2.87009 2.10248 2.09960 2.67379 2.67954 2.67226 2.06606 2.66830 2.07486 2.67116 2.07126 2.67350 2.07095 2.07083 2.04485 1.89058 2.18510 2.20750 1.88250 2.27305 2.12763 2.08701 1.86563 2.33054 2.06209 2.09266 2.12843 1.86876 2.21898 2.19545 2.05672 2.12750 2.09897 1.91731 2.10267 2.26320 2.17201 1.98801 2.12316 2.10976 2.11453 2.05889 1.94000 1.90935 1.93745 1.89131 1.89403 1.89044 1.90567 1.90725 1.91849 1.92478 1.92675 1.88075 2.12575 2.07612 2.08108 2.09776 2.07494 2.11043 2.10407 2.09196 2.08716 2.10185 2.08802 2.09332 2.09548 2.09157 2.09612 2.08611 2.09954 2.09753 0.01148 -3.13324 3.11335 1.00675 -1.05385 -0.00041 -3.14005 -3.13915 0.00440 0.00011 -3.14138 3.13880 -0.00269 1.07891 -3.11634 -1.03107 -2.05931 0.02863 2.11390 -3.13892 0.00055 0.00091 3.14038 3.13928 -0.00186 -0.00012 -3.14126 -0.00135 3.13761 -3.14014 -0.00118 -0.00047 -3.14137 3.13857 -0.00233 3.13930 0.00106 0.00040 -3.13784 0.00023 -3.14148 3.14114 -0.00057 -0.00019 -3.13956 3.14095 0.00158 -3.13885 0.00058 -0.00029 3.13915 -0.25827 2.90719 1.83758 -1.28015 -2.36922 0.79623 -3.11333 0.03838 0.00434 -3.12714 3.11001 -0.03353 -0.00834 3.13131 0.00217 -3.13837 3.13344 -0.00710 0.00583 3.14143 -3.13383 0.00177 -0.00473 3.14117 3.13581 -0.00148 0.00074 3.13803 -3.13484 0.00245 0.00002 -0.00007 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00013 0.00006 0.00000 0.00004 0.00001 0.00001 -0.00006 -0.00009 0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00007 -0.00003 0.00002 0.00011 -0.00012 -0.00004 0.00014 -0.00011 0.00001 -0.00009 0.00008 -0.00004 0.00002 0.00002 0.00002 -0.00012 0.00010 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00014 -0.00010 -0.00009 0.00014 -0.00005 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00107 -0.00082 0.00111 0.00111 0.00126 -0.00007 0.00002 -0.00013 -0.00004 -0.00001 0.00003 0.00005 0.00009 -0.00021 -0.00023 -0.00021 -0.00028 -0.00030 -0.00028 0.00004 0.00013 -0.00004 0.00005 -0.00014 -0.00002 -0.00004 0.00008 0.00007 0.00010 -0.00005 -0.00001 -0.00013 -0.00008 -0.00003 0.00002 0.00025 -0.00001 0.00022 -0.00005 0.00009 0.00005 0.00004 -0.00001 0.00009 0.00007 -0.00002 -0.00005 -0.00031 -0.00028 -0.00007 -0.00004 -0.00159 -0.00152 -0.00157 -0.00150 -0.00162 -0.00155 0.00009 0.00015 0.00002 0.00008 -0.00012 -0.00014 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-0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 2.66953 2.76482 2.65274 2.65002 2.76359 2.71941 2.67283 2.68875 2.73327 2.66346 2.06653 2.63828 2.05697 2.65329 2.06954 2.05849 2.70020 2.06755 2.09046 2.08186 2.09010 2.87014 2.10251 2.09961 2.67384 2.67950 2.67223 2.06605 2.66832 2.07485 2.67118 2.07126 2.67346 2.07094 2.07082 2.04486 1.89058 2.18508 2.20751 1.88248 2.27310 2.12760 2.08704 1.86562 2.33053 2.06205 2.09276 2.12837 1.86879 2.21900 2.19540 2.05674 2.12758 2.09887 1.91731 2.10264 2.26324 2.17190 1.98805 2.12323 2.10971 2.11440 2.05907 1.93999 1.90936 1.93748 1.89130 1.89402 1.89043 1.90577 1.90733 1.91848 1.92468 1.92680 1.88064 2.12568 2.07622 2.08104 2.09778 2.07494 2.11042 2.10409 2.09196 2.08713 2.10185 2.08803 2.09331 2.09549 2.09155 2.09613 2.08609 2.09954 2.09754 0.00991 -3.13453 3.11477 1.00819 -1.05231 -0.00082 -3.14020 -3.13944 0.00436 0.00036 -3.14121 3.13894 -0.00264 1.07873 -3.11653 -1.03124 -2.05936 0.02856 2.11385 -3.13871 0.00095 0.00090 3.14056 3.13892 -0.00201 -0.00019 -3.14113 -0.00128 3.13779 -3.14033 -0.00125 -0.00073 -3.14153 3.13855 -0.00226 3.13957 0.00103 0.00055 -3.13799 0.00024 -3.14137 3.14106 -0.00055 -0.00009 -3.13943 3.14086 0.00152 -3.13918 0.00023 -0.00034 3.13906 -0.25887 2.90667 1.83707 -1.28058 -2.36990 0.79563 -3.11325 0.03846 0.00433 -3.12713 3.10994 -0.03356 -0.00834 3.13135 0.00217 -3.13837 3.13343 -0.00711 0.00583 3.14142 -3.13386 0.00173 -0.00472 3.14120 3.13581 -0.00146 0.00073 3.13801 -3.13484 0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.005601 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.218273e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 12 3 8 11 4 7 5 6 9 19 8 20 10 21 22 10 23 24 25 26 13 27 28 14 15 16 29 17 30 18 31 18 32 33 1.4126 1.4632 1.4038 1.4023 1.4624 1.439 1.4144 1.4229 1.4464 1.4094 1.0936 1.3961 1.0885 1.404 1.0952 1.0893 1.4289 1.0941 1.1062 1.1017 1.106 1.5188 1.1126 1.1111 1.4149 1.418 1.4141 1.0933 1.412 1.098 1.4135 1.0961 1.4148 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 8 2 2 4 3 3 5 4 4 9 4 4 8 3 3 10 2 2 6 1 1 5 7 7 9 2 2 2 24 24 25 1 1 1 13 13 27 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 11 11 4 7 7 5 6 6 9 19 19 8 20 20 10 21 21 6 22 22 5 10 10 9 23 23 24 25 26 25 26 26 13 27 28 27 28 28 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 117.1613 108.3221 125.1971 126.4806 107.8593 130.2364 121.9042 119.5771 106.8928 133.53 118.1491 119.9007 121.95 107.0719 127.1381 125.79 117.8412 121.8967 120.2621 109.854 120.4742 129.6718 124.4471 113.9045 121.6482 120.8802 121.1538 117.9659 111.154 109.3975 111.0079 108.3641 108.5201 108.3144 109.187 109.2772 109.9213 110.2818 110.3947 107.759 121.7965 118.9527 119.2369 120.1929 118.8855 120.919 120.5541 119.8606 119.5853 120.4269 119.6347 119.9384 120.0623 119.838 120.0988 119.5252 120.2945 120.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 8 8 11 11 3 3 11 11 3 3 3 8 8 8 2 2 7 7 2 2 4 4 3 3 6 6 3 3 5 5 4 4 19 19 4 4 20 20 3 3 21 21 1 1 5 5 1 1 27 27 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 12 12 12 3 3 3 3 8 8 8 8 11 11 11 11 11 11 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 10 13 27 28 4 7 4 7 6 22 6 22 24 25 26 24 25 26 5 6 5 6 10 21 10 21 9 19 9 19 8 20 8 20 1 10 1 10 2 22 2 22 9 23 9 23 7 23 7 23 14 15 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 0.6576 -179.5215 178.3818 57.6825 -60.3811 -0.0237 -179.9115 -179.8599 0.2522 0.0066 -179.9876 179.8401 -0.1541 61.8169 -178.5532 -59.076 -117.9897 1.6402 121.1173 -179.847 0.0313 0.0522 179.9305 179.8673 -0.1066 -0.007 -179.9809 -0.0773 179.7717 -179.9166 -0.0676 -0.0271 -179.9875 179.8268 -0.1335 179.8686 0.061 0.0229 -179.7848 0.0131 -179.9934 179.9741 -0.0324 -0.0111 -179.8837 179.9633 0.0907 -179.8431 0.0335 -0.0166 179.86 -14.7976 166.5697 105.2857 -73.347 -135.7465 45.6208 -178.3804 2.1992 0.2485 -179.1719 178.1903 -1.9211 -0.4779 179.4106 0.1244 -179.8152 179.5329 -0.4067 0.3339 179.9904 -179.555 0.1015 -0.271 179.9759 179.6684 -0.0847 0.0426 179.796 -179.613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515955 0.000000 4.123266 1.408650 0.000000 3.699819 2.289139 1.439299 0.000000 2.461516 3.622637 2.464405 1.411939 0.000000 5.042107 2.275727 2.312007 1.431991 2.609342 0.000000 3.603583 2.567307 1.411951 2.493231 2.884303 3.660818 0.000000 5.950925 1.399382 2.282820 2.279921 3.674825 1.391186 3.670746 0.000000 1.382065 4.137370 2.752796 2.384442 1.383441 3.782627 2.432735 4.595119 0.000000 2.315964 3.752504 2.388998 2.817558 2.480737 4.218020 1.376746 4.619523 1.432526 0.000000 6.597591 1.464896 2.551664 3.711011 4.972148 3.692975 3.183985 2.552232 5.259556 4.543660 0.000000 1.459456 6.389533 5.075934 4.275331 2.867348 5.406525 4.849970 6.541378 2.428136 3.674527 7.623260 0.000000 2.360070 7.763056 6.403709 5.730278 4.336127 6.902676 5.963429 8.007270 3.661224 4.656012 8.920607 1.504294 0.000000 2.673862 8.134653 6.735345 6.323919 5.017243 7.616725 6.031392 8.582452 4.034938 4.664987 9.142263 2.528839 1.401237 0.000000 3.650604 8.870821 7.553982 6.735166 5.326972 7.779108 7.227553 8.976933 4.865531 5.954301 10.093446 2.505990 1.403313 2.429032 0.000000 4.054918 9.508797 8.105554 7.720030 6.407346 9.009075 7.334817 9.978725 5.419443 5.963526 10.478069 3.808398 2.422566 1.397579 2.799853 0.000000 4.753780 10.143688 8.795435 8.058836 6.651299 9.145666 8.343501 10.318477 6.061139 7.015422 11.315118 3.792296 2.422511 2.798128 1.397142 2.421437 0.000000 4.917492 10.431051 9.040036 8.491251 7.114099 9.695795 8.392748 10.770951 6.294225 7.021968 11.491056 4.302658 2.798649 2.423318 2.424532 1.398284 1.399096 0.000000 2.797647 4.448204 3.443462 2.159469 1.081925 2.923595 3.966149 4.207505 2.176802 3.475397 5.864449 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5.421416 4.537386 1.106028 7.824449 9.136084 9.392959 10.308631 10.747652 11.556255 11.759430 6.246864 5.332756 2.778506 3.606549 5.161226 1.795631 1.789624 0.000000 2.110336 6.340810 5.113484 4.155567 2.795614 5.147645 5.091296 6.344753 2.719999 4.046053 7.629053 1.112583 2.171642 3.196769 2.932400 4.418459 4.231053 4.839436 2.314073 5.218853 6.090360 7.345323 4.461156 7.759091 8.430363 7.945069 0.000000 2.117332 6.379609 5.151454 4.194824 2.832350 5.186424 5.124355 6.384004 2.748834 4.073355 7.667750 1.111062 2.171930 3.369745 2.745363 4.554744 4.116306 4.858931 2.345335 5.255217 6.121785 7.384327 4.480168 8.004208 8.463925 7.780664 1.796214 0.000000 2.378534 7.733346 6.334070 6.073954 4.839339 7.439923 5.511921 8.296609 3.676902 4.118963 8.643338 2.763832 2.166063 1.093311 3.429644 2.187193 3.920116 3.449213 5.021656 7.884425 6.103439 9.383071 3.630094 8.566383 9.665837 8.647342 3.386840 3.657157 0.000000 4.121525 8.856513 7.643477 6.600940 5.228107 7.441760 7.585807 8.739361 5.129833 6.423896 10.178198 2.726270 2.183216 3.440199 1.097970 3.916623 2.174891 3.440874 4.506092 7.283944 8.559193 9.690608 6.630379 10.451750 10.953961 10.347337 2.948417 2.590728 4.336743 0.000000 4.803577 10.250389 8.850100 8.543486 7.247999 9.874107 7.993683 10.790202 6.164308 6.603840 11.140608 4.737130 3.442353 2.175738 3.914733 1.096065 3.437957 2.178487 7.259635 10.228813 8.507226 11.874894 5.997053 11.031855 12.173596 11.103297 5.295868 5.490130 2.517893 5.012665 0.000000 5.858322 11.109935 9.818619 8.912691 7.500526 9.860485 9.534034 11.119946 7.117682 8.233526 12.358126 4.705407 3.447954 3.922780 2.175907 3.438684 1.095898 2.181188 6.898608 9.756998 10.403195 12.104414 8.165386 12.541854 13.207330 12.462657 5.014862 4.833380 5.015958 2.499358 4.346628 0.000000 6.123081 11.706124 10.324819 9.715081 8.310003 10.888640 9.710364 11.999268 7.528066 8.315081 12.778456 5.455438 3.937375 3.447483 3.442515 2.182117 2.182003 1.095834 7.998811 11.012008 10.392574 13.053893 7.926422 12.799395 13.743208 12.795694 5.911853 5.933815 4.357336 4.345821 2.513319 2.515234 0.000000 1.6543995 0.1481929 0.1365487 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 49251 LenC2= 8098 LenP2D= 26369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.394148560484 -747.474677128771 -0.080528568287 -747.611140192476 -0.136463063705 -747.272893847779 0.338246344697 -747.624298701755 -0.351404853976 -747.661411721221 -0.037113019465 -747.661661158231 -0.000249437011 -747.661674923804 -0.000013765573 -747.661678823187 -0.000003899383 -747.661745857045 -0.000067033858 -747.661745934387 -0.000000077341 -747.661746029405 -0.000000095019 -747.661746119507 -0.000000090102 -747.661746126057 -0.000000006550 -747.661746126308 -0.000000000250 -747.661746126321 -0.000000000013 -747.661746126323 -0.000000000003 -747.661746126 17 7.444980977985e+02 -4.053924756602e+03 1.404541962840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22479095e-01 4.74694914e-02 2.46268005e-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 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012307692 0.001532602 -0.000355854 -0.004320644 -0.003950869 0.001292125 -0.006061654 0.008706270 -0.002606084 -0.006384434 -0.006486864 0.002157882 -0.006589997 0.007183638 -0.002187825 -0.000908057 -0.003205969 0.001047723 -0.021551638 -0.000792546 0.000713415 0.008109972 -0.002780750 0.000700110 0.001740290 -0.021206836 0.007086690 0.009652814 0.006525508 -0.002251423 0.001558822 -0.002935848 0.000876894 -0.003470930 -0.009281261 0.003275460 -0.005558797 0.008231793 -0.004960681 -0.006658140 -0.005362211 0.006471648 -0.000721211 0.002149275 -0.001546250 0.002302372 -0.006335783 0.005529186 0.007911329 0.005536474 -0.005153930 0.010268491 -0.002559739 0.000914009 0.005536398 0.005781495 -0.001975436 -0.000065194 0.013360805 -0.004240397 -0.001782590 -0.005990547 0.001914592 -0.009551781 0.001116099 -0.000164426 0.002704141 -0.002416616 0.000653940 -0.000128834 -0.000084334 0.000356899 0.002338430 0.002238173 -0.000749552 -0.000115334 -0.000262398 -0.000216253 -0.000443254 0.004506624 -0.001145894 0.002359286 0.005067630 -0.001668726 -0.000701344 0.000011639 -0.000526363 -0.002106074 0.004500062 -0.003950157 0.001319080 -0.003643839 0.002980936 0.003729623 0.002257947 -0.002632760 0.005281167 -0.001409624 0.000360502 0.021551638 0.005476021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.668383371450 -747.668409358250 -0.000025986800 -747.668409437921 -0.000000079671 -747.668409448712 -0.000000010791 -747.668409490073 -0.000000041361 -747.668409490863 -0.000000000791 -747.668409490943 -0.000000000080 -747.668409490940 0.000000000003 -747.668409491 8 7.438511138299e+02 -4.028428300145e+03 1.392134681222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782008 -14.045385 -9.954024 -9.951944 -9.942635 -9.928228 -9.926568 -9.914167 -9.904819 -9.903486 -9.903144 -9.901845 -9.901343 -9.901037 -9.896677 -9.896418 -9.895260 -9.887008 -0.958922 -0.900677 -0.775161 -0.763274 -0.725521 -0.700203 -0.673148 -0.668708 -0.653480 -0.625757 -0.612293 -0.558632 -0.543925 -0.523798 -0.520262 -0.509490 -0.472491 -0.460386 -0.456338 -0.435162 -0.418082 -0.415725 -0.407341 -0.396860 -0.389531 -0.387950 -0.376501 -0.368699 -0.366404 -0.357169 -0.348190 -0.347202 -0.338438 -0.320199 -0.306319 -0.304560 -0.298770 -0.296622 -0.273832 -0.251648 -0.238133 -0.221049 -0.214551 -0.179671 -0.170359 -0.040919 -0.034753 -0.030647 0.001599 0.028111 0.057786 0.079010 0.080411 0.093236 0.098941 0.101202 0.107257 0.119416 0.123553 0.128676 0.133547 0.136151 0.144518 0.147521 0.157050 0.160845 0.169583 0.172963 0.175582 0.189453 0.193462 0.199244 0.208359 0.216342 0.218149 0.227695 0.241797 0.248197 0.253146 0.257015 0.273119 0.283430 0.285538 0.296290 0.299309 0.302592 0.314332 0.317160 0.319200 0.333965 0.340412 0.341423 0.347024 0.353306 0.356125 0.362897 0.367099 0.373291 0.374756 0.381042 0.383214 0.392420 0.402257 0.403944 0.406401 0.408779 0.414670 0.426218 0.428765 0.433409 0.436073 0.438320 0.444489 0.454539 0.454869 0.482074 0.485658 0.497759 0.509228 0.517371 0.526392 0.543682 0.576901 0.588323 0.615091 0.616600 0.629702 0.638534 0.659717 0.660706 0.667456 0.673674 0.691838 0.711363 0.722055 0.759901 0.773328 0.835710 0.851692 0.861074 0.871488 0.899452 0.908654 0.911810 0.922099 0.932848 0.957902 0.967817 0.973780 1.003848 1.016879 1.037547 1.045505 1.049223 1.062227 1.082907 1.092860 1.119417 1.131217 1.147476 1.162215 1.170333 1.185054 1.208567 1.254943 1.268328 1.316160 1.320290 1.347772 1.370991 1.464237 1.488231 1.515490 1.836603 22.286389 22.345171 22.489433 22.528313 22.533332 22.550297 22.559888 22.592482 22.609640 22.663996 22.672875 22.683576 22.712429 22.748455 22.781479 22.802326 31.525712 41.581247 29.116044 22.045674 15.957772 15.957140 15.957682 15.956512 15.953590 15.954729 15.955266 15.955578 15.955493 15.953562 15.955925 15.956297 15.954678 15.954036 15.954972 15.955027 2.518031 1.828259 1.501954 1.580450 1.547609 1.608914 1.648835 1.616975 1.692377 1.673926 1.670097 1.540631 1.444770 1.560694 1.478335 1.464090 1.214561 1.650813 1.095982 1.388758 1.087322 1.060193 1.377004 1.281735 1.342832 1.453898 1.236901 1.288236 1.275730 1.506957 1.389971 1.070460 1.482063 1.128236 1.625192 1.163953 1.449637 1.397243 2.021746 1.446226 1.333234 1.136681 1.185915 1.368944 1.639208 1.443694 1.375657 1.412744 1.735712 1.514495 1.968933 1.353829 1.220798 1.309876 1.513462 1.281845 1.209627 1.296878 1.729155 1.227317 1.302651 1.140838 1.191568 1.201003 1.290270 0.984808 1.277010 1.462599 1.994467 1.142753 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0.00191 0.03086 0.00574 -0.03383 -0.01077 -0.00032 0.00195 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85937 0.94125 0.91447 0.99328 1.14405 1.29621 0.22479 0.33385 0.45768 1.15914 0.83109 0.82317 0.69543 0.96809 0.99522 1.13171 0.06684 0.11288 0.37153 1.17429 0.81395 0.75602 0.34379 0.80604 0.93798 0.86333 -0.03859 -0.05213 0.17674 1.17432 0.81390 0.75139 0.44929 0.92206 0.88327 0.81338 -0.14183 -0.14816 0.16679 1.17426 0.81407 0.73893 0.56694 0.91346 0.90610 0.83118 0.08428 0.22065 0.28538 1.17428 0.81418 0.73964 0.54144 0.87841 0.92092 0.84518 0.03694 0.19978 0.27041 1.17433 0.81414 0.74786 0.51764 0.92110 0.90587 0.80492 0.05671 0.12226 0.24821 1.17440 0.81422 0.76282 0.44410 0.96626 0.79728 0.82227 0.15122 0.07163 0.23384 1.17444 0.81404 0.77317 0.30351 0.75094 0.94045 0.84218 -0.05103 -0.08953 0.16618 1.17433 0.81412 0.74614 0.56444 0.91567 0.90273 0.80877 0.05999 0.16166 0.24339 1.17423 0.81443 0.73478 0.70490 0.85580 0.89286 0.95000 0.14530 0.15887 0.20361 1.17436 0.81410 0.74126 0.67423 0.85331 0.80633 0.94589 0.08122 0.11472 0.18230 1.17439 0.81392 0.75491 0.42356 0.89036 0.87563 0.81878 -0.15208 -0.06722 0.07589 1.17439 0.81402 0.75132 0.56960 0.93274 0.87242 0.80670 0.08497 0.18200 0.21773 1.17438 0.81408 0.74955 0.54975 0.91718 0.87618 0.82261 0.04821 0.20861 0.22968 1.17442 0.81413 0.75559 0.51856 0.91494 0.87637 0.81010 -0.02211 0.16998 0.20611 1.17442 0.81415 0.75533 0.51693 0.92194 0.86984 0.81105 0.05766 0.11682 0.19011 1.17442 0.81418 0.75530 0.52738 0.93573 0.86040 0.80642 0.14062 0.06855 0.15874 0.51611 0.22504 0.51290 0.23499 0.51548 0.25103 0.51412 0.23688 0.51221 0.24276 0.51012 0.25138 0.51127 0.25825 0.51015 0.25163 0.51057 0.26889 0.51221 0.26909 0.51255 0.21709 0.51621 0.25880 0.51620 0.25933 0.51641 0.25900 0.51608 0.25711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.297263 -0.155105 0.218574 0.315597 -0.535252 -0.421176 -0.313042 -0.238033 0.375636 -0.391241 -0.634793 -0.387711 0.391867 -0.405890 -0.390234 -0.218083 -0.228262 -0.241730 0.258842 0.252111 0.233495 0.248992 0.245029 0.238498 0.230488 0.238221 0.220539 0.218700 0.270360 0.224990 0.224477 0.224592 0.226807 0.00000 -1.04575860e+00 1.02600734e-01 8.56935450e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6581 0.2608 0.0218 2.6709 -74.6605 -97.6479 -109.3930 6.7446 -3.2502 -8.1741 19.2400 -3.7474 -15.4926 6.7446 -3.2502 -8.1741 -112.5104 -4.8621 4.5625 -3.5687 -24.8992 10.3606 7.2706 -1.9689 0.4754 -8.3611 -7508.3649 -767.9158 -303.5572 72.5988 -20.4598 2.9102 112.2887 38.8508 157.6424 -1574.5164 -1665.9540 -173.1325 -94.4727 27.0972 13.4222 0 -747.6684095 8.814E-9 2.333E-5 14.3044778,-2.7861302,-11.5183476,5.0144233,-2.4164183,-6.0772272 C01[X(C16H15N1O1)] -1.0457586 0.1026007 0.0085694 @ 0.000046316 0.000083275 -0.000005544 0.000001142 -0.000000486 -0.000019941 -0.000023836 -0.000048483 0.000046570 0.000017390 0.000025489 -0.000036254 0.000005984 0.000018058 -0.000008024 0.000003818 -0.000012812 0.000013858 -0.000042502 0.000031928 0.000008874 -0.000002977 0.000013432 -0.000004129 -0.000066394 -0.000030634 -0.000014203 0.000083060 0.000000790 -0.000005016 0.000007339 0.000007345 -0.000007123 -0.000065259 -0.000094639 0.000027336 0.000031512 0.000035228 -0.000022036 0.000009023 -0.000016718 0.000018092 -0.000019835 -0.000012786 -0.000003294 -0.000013753 -0.000003848 0.000007878 0.000013718 -0.000012033 0.000009507 0.000008633 0.000016708 -0.000006952 0.000006321 -0.000011330 -0.000001473 0.000002397 -0.000004920 -0.000004733 0.000004631 0.000000392 0.000002960 0.000005953 -0.000002756 -0.000003941 -0.000020490 0.000000304 0.000001098 -0.000000284 0.000002419 0.000002828 -0.000000709 -0.000001484 0.000000961 -0.000003716 -0.000004281 0.000002278 0.000012746 0.000015745 -0.000000718 -0.000006966 0.000005110 -0.000002590 0.000003595 0.000006559 -0.000001053 0.000004997 -0.000005541 0.000000483 0.000001257 0.000004338 0.000004366 -0.000001437 -0.000003615 -0.000000929 -0.000001673 -0.000000753 0.000000864 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000259196 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19040.inp" -scrdir="/scratch/" chk=000259196-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 000259196 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000041 0.095099 0.030135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.451963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.7740795536 210 492 210 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593303 0.000000 4.204678 1.403773 0.000000 3.761194 2.297894 1.439002 0.000000 2.496855 3.638348 2.473158 1.422857 0.000000 5.111463 2.290307 2.317843 1.446394 2.636556 0.000000 3.693374 2.556616 1.414432 2.494541 2.889077 3.671025 0.000000 6.020958 1.402314 2.274798 2.286238 3.693657 1.396130 3.663431 0.000000 1.412597 4.181724 2.798081 2.429654 1.409434 3.842042 2.464244 4.644253 0.000000 2.381841 3.769926 2.413866 2.830718 2.478281 4.246049 1.404007 4.637174 1.428942 0.000000 6.668929 1.462432 2.544770 3.715270 4.979953 3.706152 3.162453 2.558084 5.290244 4.550746 0.000000 1.463155 6.431998 5.122801 4.302227 2.881176 5.434791 4.914181 6.572448 2.454235 3.725005 7.663035 0.000000 2.430679 7.865925 6.518161 5.796506 4.382255 6.953024 6.121621 8.075722 3.746809 4.804323 9.034337 1.518785 0.000000 2.770986 8.339835 6.945506 6.482258 5.138571 7.769481 6.276612 8.756843 4.173252 4.882905 9.359443 2.563835 1.414910 0.000000 3.741563 8.939321 7.644071 6.757891 5.339996 7.762070 7.388690 8.988115 4.954127 6.119307 10.184500 2.530283 1.417954 2.443846 0.000000 4.179893 9.746814 8.349882 7.892889 6.538771 9.166685 7.632780 10.169515 5.583755 6.232262 10.741951 3.857188 2.452373 1.414100 2.818684 0.000000 4.878818 10.263786 8.938958 8.120312 6.698089 9.159615 8.570585 10.368459 6.189495 7.242146 11.467295 3.836333 2.457630 2.826902 1.412003 2.443475 0.000000 5.058653 10.630344 9.254555 8.622817 7.215832 9.793140 8.681535 10.906330 6.457139 7.294660 11.723910 4.359665 2.841541 2.454039 2.448812 1.413518 1.414755 0.000000 2.797216 4.482197 3.465686 2.184433 1.093574 2.965891 3.982628 4.246210 2.194009 3.477685 5.891604 2.587957 4.087355 5.091512 4.802720 6.429937 6.203607 6.907158 0.000000 5.566224 3.338170 3.376018 2.275515 3.087890 1.088507 4.683261 2.216194 4.447453 5.094526 4.707063 5.611225 7.111858 8.078318 7.745728 9.438542 9.154595 9.923484 3.025095 0.000000 4.554445 2.903328 2.199313 3.494420 3.984175 4.514958 1.095160 4.218139 3.457067 2.172646 2.972601 5.869285 6.975064 6.967369 8.289732 8.265788 9.407318 9.401007 5.077738 5.574776 0.000000 7.104816 2.168523 3.301588 3.356251 4.745036 2.253339 4.646244 1.089314 5.732510 5.696716 2.834183 7.612799 9.123419 9.834167 9.992754 11.245642 11.383563 11.959553 5.210841 2.728476 5.071684 0.000000 2.535351 4.712230 3.420987 3.923811 3.447181 5.339619 2.181221 5.680849 2.169165 1.094112 5.298826 3.996093 4.772869 4.540361 6.154803 5.784239 7.122738 6.969497 4.355314 6.183039 2.521963 6.722381 0.000000 6.773465 2.128395 2.897473 4.151054 5.302379 4.308020 3.211102 3.269968 5.449074 4.574621 1.106222 7.846703 9.155185 9.355931 10.372613 10.711308 11.608938 11.766427 6.259019 5.320783 2.828255 3.579986 5.204740 0.000000 7.621780 2.102989 3.425653 4.379143 5.740486 4.012005 4.224212 2.663715 6.221191 5.592665 1.101675 8.524896 9.941259 10.343903 11.036073 11.738581 12.352014 12.676942 6.554737 4.875359 4.073305 2.487893 6.381148 1.790342 0.000000 6.742486 2.126436 2.878050 4.142566 5.286361 4.315561 3.172562 3.285009 5.421416 4.537385 1.106028 7.824448 9.136084 9.392958 10.308630 10.747651 11.556254 11.759430 6.246863 5.332755 2.778506 3.606549 5.161226 1.795632 1.789624 0.000000 2.110336 6.340810 5.113485 4.155567 2.795613 5.147644 5.091297 6.344752 2.719999 4.046053 7.629053 1.112583 2.171642 3.196769 2.932400 4.418459 4.231053 4.839437 2.314074 5.218853 6.090361 7.345324 4.461156 7.759091 8.430363 7.945068 0.000000 2.117332 6.379609 5.151454 4.194824 2.832350 5.186423 5.124355 6.384003 2.748834 4.073355 7.667749 1.111061 2.171930 3.369745 2.745363 4.554743 4.116306 4.858931 2.345335 5.255216 6.121784 7.384327 4.480168 8.004208 8.463925 7.780663 1.796214 0.000000 2.378534 7.733347 6.334071 6.073954 4.839338 7.439923 5.511922 8.296609 3.676902 4.118964 8.643338 2.763833 2.166062 1.093311 3.429644 2.187192 3.920116 3.449214 5.021657 7.884426 6.103440 9.383072 3.630094 8.566383 9.665837 8.647342 3.386840 3.657157 0.000000 4.121525 8.856513 7.643478 6.600940 5.228106 7.441759 7.585807 8.739360 5.129833 6.423896 10.178198 2.726271 2.183217 3.440200 1.097971 3.916623 2.174891 3.440874 4.506093 7.283943 8.559193 9.690608 6.630379 10.451750 10.953961 10.347337 2.948417 2.590728 4.336744 0.000000 4.803577 10.250390 8.850101 8.543487 7.247998 9.874107 7.993683 10.790202 6.164308 6.603841 11.140608 4.737130 3.442353 2.175738 3.914732 1.096065 3.437957 2.178487 7.259635 10.228813 8.507226 11.874895 5.997053 11.031855 12.173596 11.103297 5.295868 5.490130 2.517893 5.012665 0.000000 5.858321 11.109935 9.818619 8.912691 7.500525 9.860485 9.534034 11.119946 7.117681 8.233526 12.358126 4.705407 3.447953 3.922779 2.175907 3.438684 1.095897 2.181187 6.898608 9.756998 10.403194 12.104414 8.165385 12.541854 13.207330 12.462656 5.014861 4.833380 5.015958 2.499358 4.346628 0.000000 6.123081 11.706124 10.324819 9.715081 8.310002 10.888640 9.710365 11.999268 7.528066 8.315081 12.778456 5.455439 3.937375 3.447483 3.442515 2.182117 2.182004 1.095834 7.998811 11.012008 10.392574 13.053894 7.926422 12.799395 13.743208 12.795693 5.911853 5.933815 4.357336 4.345821 2.513319 2.515234 0.000000 C16H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,18,16,17,14,15,10,7,6,8,5,12,13,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:33ONC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s3;s2s6;s1s5;s7s9;s2;s1;s12;s13;s13;s14;s15;s16s17;s5;s6;s7;s8;s10;s11;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6543993 0.1481929 0.1365487 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= 9591 NPrTT= 49251 LenC2= 8098 LenP2D= 26369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.418866377798 -747.493037382917 -0.074171005118 -747.620887270490 -0.127849887574 -747.297131611802 0.323755658688 -747.632438482048 -0.335306870246 -747.668192099633 -0.035753617585 -747.668421442163 -0.000229342530 -747.668436701663 -0.000015259500 -747.668440102094 -0.000003400431 -747.668395320361 0.000044781733 -747.668395505760 -0.000000185399 -747.668395590046 -0.000000084286 -747.668395728771 -0.000000138726 -747.668395739606 -0.000000010835 -747.668395739962 -0.000000000356 -747.668395739994 -0.000000000032 -747.668395740014 -0.000000000020 -747.668395740 17 7.438512458520e+02 -4.028428638635e+03 1.392134917489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139814. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 5.64D+02 1.38D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.64D+02 1.96D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 7.24D-01 8.70D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 2.61D-04 2.27D-03. 71 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 3.97D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.11D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.56D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.160 9.073 184.029 -2.652 2.193 81.354 485.400 28.148 400.674 -6.970 5.215 125.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.600S 2018-02-21T08:17:38.000+01:00 -18.78200 -14.04539 -9.95402 -9.95194 -9.94263 -9.92823 -9.92657 -9.91416 -9.90482 -9.90348 -9.90314 -9.90184 -9.90134 -9.90103 -9.89667 -9.89641 -9.89526 -9.88701 -0.95892 -0.90068 -0.77516 -0.76327 -0.72552 -0.70020 -0.67315 -0.66870 -0.65348 -0.62576 -0.61229 -0.55863 -0.54392 -0.52380 -0.52026 -0.50949 -0.47249 -0.46038 -0.45634 -0.43516 -0.41808 -0.41572 -0.40734 -0.39686 -0.38953 -0.38795 -0.37650 -0.36870 -0.36640 -0.35717 -0.34819 -0.34720 -0.33844 -0.32019 -0.30632 -0.30456 -0.29877 -0.29662 -0.27383 -0.25165 -0.23813 -0.22105 -0.21455 -0.17967 -0.17036 -0.04092 -0.03475 -0.03065 0.00160 0.02811 0.05779 0.07901 0.08041 0.09324 0.09895 0.10121 0.10726 0.11942 0.12355 0.12868 0.13355 0.13616 0.14452 0.14753 0.15705 0.16084 0.16958 0.17296 0.17558 0.18945 0.19347 0.19925 0.20836 0.21633 0.21816 0.22770 0.24180 0.24817 0.25315 0.25706 0.27312 0.28344 0.28561 0.29630 0.29931 0.30265 0.31433 0.31719 0.31919 0.33397 0.34039 0.34143 0.34704 0.35331 0.35614 0.36289 0.36710 0.37328 0.37474 0.38103 0.38321 0.39244 0.40230 0.40396 0.40646 0.40879 0.41468 0.42621 0.42878 0.43342 0.43608 0.43834 0.44449 0.45455 0.45490 0.48209 0.48567 0.49776 0.50925 0.51737 0.52640 0.54369 0.57691 0.58833 0.61509 0.61657 0.62969 0.63854 0.65970 0.66066 0.66742 0.67367 0.69186 0.71138 0.72206 0.75991 0.77335 0.83570 0.85169 0.86108 0.87151 0.89946 0.90866 0.91182 0.92211 0.93284 0.95791 0.96781 0.97379 1.00383 1.01689 1.03757 1.04550 1.04923 1.06225 1.08294 1.09286 1.11945 1.13123 1.14746 1.16220 1.17035 1.18507 1.20856 1.25495 1.26835 1.31617 1.32030 1.34779 1.37099 1.46424 1.48823 1.51548 1.83661 22.28639 22.34518 22.48943 22.52832 22.53334 22.55030 22.55989 22.59248 22.60965 22.66400 22.67288 22.68358 22.71243 22.74846 22.78148 22.80233 31.52571 41.58125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.297262 -0.155124 0.218597 0.315754 -0.535359 -0.421195 -0.313150 -0.238016 0.375588 -0.391141 -0.634753 -0.387749 0.392063 -0.406046 -0.390237 -0.218042 -0.228292 -0.241777 0.258866 0.252102 0.233517 0.248969 0.245010 0.238498 0.230486 0.238214 0.220527 0.218713 0.270376 0.224981 0.224450 0.224612 0.226822 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 O N C C C C C C C C C C C C C C C C -0.297262 -0.155124 0.218597 0.315754 -0.276493 -0.169093 -0.079633 0.010953 0.375588 -0.146131 0.072445 0.051490 0.392063 -0.135670 -0.165256 0.006408 -0.003679 -0.014955 0.00000 1.04524171e+00 9.84493448e-02 -3.97563404e-02 2.88160329e+02 9.07325850e+00 1.84029081e+02 -2.65205445e+00 2.19274080e+00 8.13543400e+01 -13.1992 -4.4044 -0.0008 -0.0005 -0.0004 2.5099 6.3336 27.4005 58.6139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0377 27.3725 58.6033 79.4832 87.6937 125.1167 161.1833 183.8823 200.0723 224.2855 233.2517 300.8730 363.8269 401.4313 419.2811 426.0793 467.4404 486.3798 492.8502 581.5719 588.3978 597.4969 617.3546 624.4274 679.0364 702.4167 726.0167 740.1433 757.9513 760.7937 799.6574 802.5166 823.2099 836.1136 855.2890 857.9352 911.3787 932.2970 935.2150 978.9664 989.6766 995.6903 998.0611 1000.8014 1021.5003 1028.0874 1080.5087 1083.5812 1095.2073 1119.1399 1144.4228 1151.7990 1171.3430 1184.7483 1209.1489 1217.9882 1230.0186 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