Gaussian 09 GINC-KIMIK2080 CBGUSER 000261880 EM64L-G09RevD.01 8-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 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21187.inp" -scrdir="/scratch/" chk=000261880.chk nprocshared=4 mem=3GB #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 000261880 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 16 16 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 15.9949146 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 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 11 19 7 19 5 6 23 7 21 22 9 10 8 14 15 12 24 13 25 12 13 26 27 16 28 17 29 18 30 18 31 32 20 33 34 35 1.4039 1.3887 1.2131 1.2032 1.4811 1.4327 1.0323 1.53 1.1194 1.1144 1.4083 1.4155 1.4908 1.4026 1.4049 1.3956 1.0889 1.3897 1.0891 1.3954 1.4048 1.0929 1.0888 1.3966 1.0908 1.3969 1.0941 1.3998 1.0892 1.3984 1.0894 1.0901 1.4891 1.1028 1.1018 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 4 4 4 7 7 21 4 4 9 2 2 5 7 7 14 6 6 12 6 6 13 1 1 12 9 9 11 10 10 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 3 19 19 19 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 6 23 23 7 21 22 21 22 22 9 10 10 5 8 8 14 15 15 12 24 24 13 25 25 12 13 13 11 26 26 11 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 3 20 20 33 34 35 34 35 35 123.3594 117.1338 109.9724 112.5582 113.0172 107.247 111.0167 108.3751 111.3475 105.427 121.2448 118.6768 119.7841 120.2103 122.1731 117.5649 122.4376 117.9115 119.6461 120.504 120.1971 119.2941 120.1766 120.2081 119.6153 125.0529 112.4858 122.4273 118.4427 120.5134 121.0423 118.6638 121.4593 119.8769 120.0538 120.4017 119.542 120.1842 119.2547 120.5601 120.0936 119.9459 119.9602 119.9278 119.9443 120.1272 120.0895 119.9141 119.996 123.5296 106.9919 129.4782 112.6128 110.6871 110.6235 107.7681 107.6588 107.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 6 6 6 23 23 23 5 5 23 23 4 4 21 21 22 22 4 4 10 10 4 4 9 9 2 2 5 5 7 7 15 15 7 7 14 14 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 31 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 11 11 19 19 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 12 13 3 20 7 21 22 7 21 22 9 10 9 10 2 8 2 8 2 8 12 24 12 24 13 25 13 25 14 15 14 15 16 28 16 28 17 29 17 29 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 33 34 35 33 34 35 -19.5987 162.4854 1.5323 -178.6389 90.3901 -150.2353 -35.5484 -39.7676 79.6071 -165.706 40.3413 -145.9033 169.2801 -16.9645 14.9826 -167.5756 -103.7395 73.7023 140.7436 -41.8146 173.3563 -5.8419 -0.3309 -179.5291 -173.4043 6.6294 0.4446 -179.5217 -160.9182 18.2854 21.6937 -159.1028 179.7902 0.3598 0.6 -178.8304 179.9447 -0.4029 -0.8287 178.8237 0.0314 179.5736 179.2368 -1.2211 -0.2543 179.8194 179.7122 -0.2142 -177.5552 2.9051 0.1633 -179.3764 177.9276 -2.1448 -0.0511 179.8764 -0.0293 -179.8462 179.406 -0.4109 0.4845 -179.8082 -179.1633 0.544 -0.3186 179.8979 179.4982 -0.2853 0.0905 179.8738 -179.6163 0.167 -1.9332 -122.6401 118.5886 177.8819 57.175 -61.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9309 LenP2D= 29749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.24D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00242 0.00355 0.00577 0.00675 0.01099 0.01407 0.01701 0.01849 0.01961 0.01998 0.02024 0.02037 0.02064 0.02073 0.02090 0.02099 0.02102 0.02110 0.02112 0.02119 0.02121 0.02142 0.02156 0.02167 0.02359 0.03301 0.05121 0.05377 0.06195 0.06462 0.07595 0.09500 0.12941 0.14552 0.15533 0.15945 0.15993 0.16000 0.16001 0.16004 0.16015 0.16035 0.16053 0.16162 0.16209 0.17555 0.21363 0.21970 0.22015 0.22186 0.22469 0.22927 0.23449 0.23935 0.24315 0.25046 0.25190 0.25424 0.26512 0.27825 0.29238 0.31349 0.32035 0.32416 0.32902 0.33447 0.33551 0.34089 0.34345 0.34424 0.34647 0.34791 0.34858 0.34892 0.34909 0.34936 0.34989 0.35137 0.39603 0.40122 0.40710 0.41546 0.41658 0.42145 0.43309 0.44486 0.44798 0.45079 0.45362 0.45686 0.45709 0.45898 0.46652 0.50270 0.52066 0.71645 0.79489 0.96156 RFO step: Lambda=-1.77294563D-08. 1 2 0.00074197 0.00000072 0.00000053 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 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.71237 2.65203 2.39572 2.36358 2.72943 2.63138 1.93557 2.90458 2.10577 2.10587 2.69325 2.70021 2.82269 2.68769 2.68731 2.66827 2.06874 2.65098 2.07193 2.66936 2.67293 2.06056 2.06804 2.66457 2.06991 2.66092 2.06927 2.67435 2.06952 2.67623 2.06959 2.07042 2.86240 2.08631 2.07764 2.08543 2.18569 2.16713 2.00670 2.10935 1.91367 1.95702 1.95702 1.89084 1.89125 1.85126 2.13203 2.09060 2.06055 2.08193 2.12637 2.07489 2.13630 2.06534 2.08154 2.12053 2.09926 2.06340 2.10643 2.08754 2.08921 2.20425 1.97728 2.10165 2.07900 2.10128 2.10290 2.09821 2.10916 2.07582 2.09881 2.10553 2.07885 2.10143 2.06281 2.11894 2.09577 2.09334 2.09407 2.09439 2.09439 2.09440 2.09443 2.09341 2.09535 2.18150 1.90161 2.20007 1.92212 1.91095 1.92474 1.91449 1.87322 1.91804 -0.01732 3.12614 -0.00023 3.13883 -3.13980 -1.03873 1.04179 0.00136 2.10243 -2.10024 -0.00110 3.14055 3.14095 -0.00058 -0.00027 3.14098 -2.14112 1.00013 2.14085 -1.00108 3.14110 -0.00145 -0.00055 3.14008 -3.14113 0.00023 0.00052 -3.14131 -3.14107 0.00046 0.00087 -3.14078 3.14150 -0.00009 -0.00003 3.14156 3.14157 -0.00012 -0.00008 3.14142 0.00033 3.14032 -3.14033 -0.00033 -0.00027 3.14121 3.14155 -0.00015 -3.13966 0.00352 -0.00006 -3.14006 3.13988 -0.00160 0.00004 -3.14145 0.00001 3.14154 -3.14159 -0.00006 0.00021 -3.14146 -3.14129 0.00023 0.00012 -3.14154 -3.14141 0.00011 -0.00023 3.14144 3.14143 -0.00008 -1.06077 3.11594 1.00341 2.07825 -0.02823 -2.14076 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00003 0.00001 -0.00006 0.00007 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 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0.00001 0.00000 0.00001 -0.00303 -0.00331 -0.00340 -0.00278 -0.00306 -0.00315 0.00000 0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00005 0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00012 -0.00004 -0.00002 0.00002 -0.00007 -0.00001 0.00002 -0.00001 -0.00004 0.00003 0.00007 0.00007 0.00003 0.00011 0.00011 0.00007 0.00021 -0.00010 0.00017 -0.00014 -0.00013 -0.00016 -0.00016 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1.93556 2.90457 2.10579 2.10587 2.69326 2.70021 2.82272 2.68769 2.68730 2.66827 2.06874 2.65098 2.07193 2.66937 2.67293 2.06056 2.06804 2.66457 2.06991 2.66093 2.06927 2.67436 2.06952 2.67623 2.06959 2.07042 2.86241 2.08631 2.07759 2.08550 2.18575 2.16709 2.00668 2.10941 1.91369 1.95708 1.95699 1.89078 1.89130 1.85121 2.13202 2.09061 2.06055 2.08196 2.12637 2.07486 2.13631 2.06534 2.08154 2.12053 2.09925 2.06341 2.10643 2.08754 2.08922 2.20427 1.97727 2.10165 2.07900 2.10128 2.10290 2.09821 2.10916 2.07581 2.09881 2.10552 2.07886 2.10143 2.06281 2.11894 2.09577 2.09335 2.09407 2.09439 2.09439 2.09440 2.09442 2.09341 2.09535 2.18150 1.90151 2.20017 1.92225 1.91093 1.92470 1.91473 1.87286 1.91811 -0.01540 3.12769 -0.00043 3.13895 -3.14020 -1.03914 1.04134 0.00148 2.10254 -2.10016 -0.00055 3.14087 3.14095 -0.00082 -0.00042 3.14082 -2.14133 0.99991 2.14070 -1.00124 3.14099 -0.00135 -0.00043 3.14042 -3.14100 0.00034 0.00042 -3.14142 -3.14055 0.00096 0.00140 -3.14027 3.14149 -0.00008 -0.00002 3.14159 3.14155 -0.00012 -0.00012 3.14139 0.00027 3.14054 -3.14060 -0.00033 -0.00025 3.14126 3.14159 -0.00008 -3.14008 0.00283 -0.00008 -3.14035 3.14027 -0.00124 0.00008 -3.14144 0.00003 3.14154 -3.14158 -0.00007 0.00024 -3.14143 -3.14127 0.00025 0.00009 -3.14156 -3.14142 0.00011 -0.00023 3.14143 3.14144 -0.00009 -1.06333 3.11302 1.00045 2.07602 -0.03082 -2.14339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.006157 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.631922e-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 R36 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 11 19 7 19 5 6 23 7 21 22 9 10 8 14 15 12 24 13 25 12 13 26 27 16 28 17 29 18 30 18 31 32 20 33 34 35 1.4353 1.4034 1.2678 1.2508 1.4444 1.3925 1.0243 1.537 1.1143 1.1144 1.4252 1.4289 1.4937 1.4223 1.4221 1.412 1.0947 1.4028 1.0964 1.4126 1.4145 1.0904 1.0944 1.41 1.0953 1.4081 1.095 1.4152 1.0951 1.4162 1.0952 1.0956 1.5147 1.104 1.0994 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 4 4 4 7 7 21 4 4 9 2 2 5 7 7 14 6 6 12 6 6 13 1 1 12 9 9 11 10 10 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 3 19 19 19 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 6 23 23 7 21 22 21 22 22 9 10 10 5 8 8 14 15 15 12 24 24 13 25 25 12 13 13 11 26 26 11 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 3 20 20 33 34 35 34 35 35 125.2309 124.1676 114.9754 120.8571 109.6453 112.1289 112.129 108.3369 108.3605 106.0692 122.1563 119.7827 118.0609 119.2856 121.8319 118.8825 122.4011 118.3353 119.2636 121.4974 120.2788 118.2238 120.6896 119.6074 119.703 126.2943 113.2899 120.4157 119.1178 120.3947 120.4874 120.2185 120.8459 118.9356 120.2528 120.6379 119.1093 120.4033 118.1901 121.4066 120.0787 119.9397 119.9816 119.9999 119.9996 120.0005 120.0018 119.9433 120.0549 124.9908 108.9544 126.0546 110.1296 109.4895 110.2796 109.6923 107.3276 109.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 6 6 6 23 23 23 5 5 23 23 4 4 21 21 22 22 4 4 10 10 4 4 9 9 2 2 5 5 7 7 15 15 7 7 14 14 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 31 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 11 11 19 19 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 12 13 3 20 7 21 22 7 21 22 9 10 9 10 2 8 2 8 2 8 12 24 12 24 13 25 13 25 14 15 14 15 16 28 16 28 17 29 17 29 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 33 34 35 33 34 -0.9925 179.1145 -0.0129 179.8414 -179.8975 -59.5147 59.69 0.0778 120.4606 -120.3347 -0.063 179.9404 179.963 -0.0335 -0.0153 179.9651 -122.6774 57.303 122.6618 -57.3578 179.9719 -0.083 -0.0315 179.9135 -179.9735 0.0131 0.0298 -179.9835 -179.9701 0.0266 0.05 -179.9533 179.9948 -0.0051 -0.0018 179.9983 179.9989 -0.0067 -0.0043 179.9901 0.0186 179.9273 -179.9275 -0.0188 -0.0157 179.9781 179.9977 -0.0085 -179.8895 0.2019 -0.0035 -179.9121 179.9021 -0.0918 0.0022 -179.9918 0.0004 179.9969 -179.9997 -0.0032 0.0119 -179.9923 -179.9824 0.0134 0.0071 -179.9971 -179.9894 0.0063 -0.0133 179.991 179.9909 -0.0048 -60.7777 178.5302 57.4912 119.0747 -1.6174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134416 0.000000 2.285237 7.888205 0.000000 5.596988 2.755367 6.505833 0.000000 6.502861 2.383323 6.984580 1.481131 0.000000 4.172634 3.491119 5.149736 1.432670 2.486328 0.000000 7.117535 1.213099 7.586154 2.511313 1.529975 3.331814 0.000000 8.081335 2.370705 8.192094 3.867598 2.583500 4.575442 1.490843 0.000000 3.723000 4.384348 4.128229 2.475637 2.970797 1.408267 3.921955 4.837978 0.000000 3.624092 4.039744 5.160800 2.449983 3.709504 1.415486 4.264645 5.597425 2.442781 0.000000 1.403865 5.834109 2.830551 4.202925 5.106748 2.775073 5.770014 6.786317 2.397885 2.403649 0.000000 2.483559 5.503653 2.788976 3.748411 4.346111 2.434384 5.158083 6.007374 1.395615 2.819928 1.395380 0.000000 2.335108 5.226909 4.175997 3.724503 4.877399 2.431560 5.419303 6.632737 2.813673 1.389705 1.404778 2.454122 0.000000 8.190359 3.619430 7.941327 4.404398 2.994443 4.956891 2.536378 1.402624 4.830903 6.158627 6.941250 5.936527 7.060184 0.000000 9.148877 2.825568 9.308480 4.989693 3.832330 5.728956 2.481418 1.404945 6.115962 6.580292 7.892103 7.230419 7.624980 2.427080 0.000000 9.336696 4.781285 8.862736 5.799931 4.377993 6.322608 3.808753 2.424883 6.097657 7.507480 8.151809 7.107420 8.350361 1.396628 2.797074 0.000000 10.189857 4.215005 10.107829 6.256479 4.988880 6.945550 3.774113 2.428702 7.159730 7.858708 8.977042 8.220273 8.834934 2.801145 1.396877 2.424359 0.000000 10.274962 5.019861 9.905835 6.596178 5.207966 7.198309 4.290982 2.800945 7.151859 8.263740 9.092508 8.166574 9.157069 2.422888 2.419887 1.399762 1.398384 0.000000 1.388718 8.007993 1.203243 6.561717 7.267557 5.142010 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12.763505 7.693735 6.341815 8.842936 5.424505 3.931498 8.967165 10.121936 11.381257 10.290418 11.303562 3.439358 3.438395 2.179693 2.181787 1.095620 13.319886 14.823804 6.254040 6.254970 7.873130 8.156745 10.275584 10.560058 12.276340 4.335226 4.356773 2.509343 2.512517 0.000000 2.649097 10.798080 3.168095 8.200566 9.142729 6.821038 10.550627 11.733771 6.276200 6.156244 4.026134 4.942258 4.792863 11.753848 13.017330 13.032593 14.180399 14.190043 2.159690 1.104027 9.042274 9.222977 8.721970 7.060839 6.880981 4.849718 4.545930 10.877007 13.146719 13.204920 15.158091 15.174054 0.000000 3.324107 11.461444 2.617948 8.808893 9.571220 7.426175 11.057071 12.119053 6.610859 7.007382 4.631669 5.199546 5.700895 11.960767 13.467769 13.162477 14.543232 14.405203 2.148109 1.099442 9.457799 9.452459 9.461760 7.216929 7.866249 4.777211 5.671455 11.002011 13.713209 13.208758 15.566572 15.337138 1.801578 0.000000 2.625516 10.779517 3.187193 8.184183 9.137298 6.804414 10.541274 11.731722 6.275166 6.123555 4.007930 4.945197 4.755082 11.761416 13.012061 13.044547 14.180299 14.197846 2.161244 1.103565 9.215947 9.050265 8.697559 7.069352 6.839558 4.869201 4.491367 10.888517 13.134844 13.223304 15.155712 15.184781 1.778335 1.803448 0.000000 1.1132279 0.0981514 0.0903021 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 8881 LenP2D= 28370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.590393871896 -897.708448930120 -0.118055058224 -897.798770688374 -0.090321758254 -897.290229366729 0.508541321645 -897.910391782875 -0.620162416146 -897.952777532252 -0.042385749377 -897.954891379646 -0.002113847394 -897.954990722644 -0.000099342998 -897.955008910040 -0.000018187396 -897.955094169870 -0.000085259830 -897.955094048094 0.000000121775 -897.955094476813 -0.000000428719 -897.955094565085 -0.000000088272 -897.955094584110 -0.000000019025 -897.955094585775 -0.000000001665 -897.955094585838 -0.000000000063 -897.955094585823 0.000000000015 -897.955094586 17 8.945360132902e+02 -4.851459408098e+03 1.680549049151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67361635e-01 -3.20004931e-01 -5.39612138e-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 34 35 8 8 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 0.007930577 0.011003456 -0.001043908 0.011453079 0.070541109 0.026491297 -0.032937450 -0.063838922 0.009110469 -0.002725869 -0.007068807 0.015356360 0.006171585 -0.004461283 -0.021064641 -0.013368580 0.010265739 -0.014346794 -0.009601032 -0.061792149 -0.023015809 0.005168272 0.006789748 -0.002080145 -0.004725704 -0.000324469 -0.001215617 -0.003479630 0.003759465 -0.001600773 0.004783420 0.007777593 0.002061306 -0.001242395 -0.013790402 -0.000177343 -0.000076883 -0.000335358 -0.000171745 0.005264692 -0.006129492 -0.006463754 -0.003839328 0.010155942 0.004741944 0.000278642 -0.010649035 -0.001542035 -0.005505905 0.007660845 0.005033534 -0.007903432 -0.008197727 0.003556873 0.032832085 0.050390497 -0.004838289 0.020862084 0.000388085 0.006931687 -0.001072436 -0.002166469 0.006549080 -0.000680198 0.011015215 -0.001713473 0.001772077 -0.002167756 -0.001159364 0.000072261 -0.003492413 -0.001732668 -0.002419874 0.004148778 -0.001077959 -0.001202686 0.003071679 -0.000526878 0.002727926 0.001152881 0.001288092 0.000834415 -0.002370864 -0.000683483 0.001218354 0.000788481 -0.000812757 0.000068872 -0.004095870 -0.000381434 -0.003116643 0.001604973 0.002047570 -0.002729875 -0.002240267 0.001367760 -0.004005324 -0.001585889 -0.000832776 -0.000059735 -0.003261920 0.000171011 -0.000745360 -0.002545392 0.001774663 0.070541109 0.014624438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.980187708350 -897.980226814349 -0.000039105998 -897.980249921440 -0.000023107092 -897.980249734317 0.000000187124 -897.980250180262 -0.000000445946 -897.980250269092 -0.000000088829 -897.980250288750 -0.000000019658 -897.980250289145 -0.000000000396 -897.980250289217 -0.000000000072 -897.980250289256 -0.000000000039 -897.980250289 10 8.935872232773e+02 -4.755685932044e+03 1.633156279270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94680 0.88802 1.04526 1.15537 1.23995 0.24198 0.29773 0.47218 1.13254 0.85916 0.97502 0.87429 1.34088 1.05818 0.96593 0.45667 0.20955 0.36257 1.13253 0.85917 0.97632 0.85744 1.27770 1.09040 1.01015 0.39037 0.26215 0.38423 1.15901 0.83128 0.80742 0.73281 0.93884 0.97652 1.22773 0.10510 0.17228 0.48775 1.17422 0.81420 0.72627 0.67241 0.83376 0.89096 0.94769 0.09229 0.12463 0.19285 1.17440 0.81413 0.76763 0.29855 0.84242 0.94090 0.78885 -0.06993 -0.20943 0.18912 1.17462 0.81370 0.78898 0.37291 0.93816 0.85817 0.66187 0.06569 0.05778 0.18122 1.17436 0.81388 0.75344 0.46063 0.90567 0.91372 0.78973 -0.10528 -0.24017 0.23272 1.17430 0.81411 0.74319 0.55170 0.92258 0.90280 0.81251 0.05240 0.08675 0.28945 1.17432 0.81415 0.74493 0.53963 0.90693 0.91897 0.80624 0.09647 0.14329 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0.24752 0.50312 0.24757 0.50559 0.25081 0.50337 0.24730 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 34 35 O O 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 -0.278974 -0.234779 -0.240466 -0.438742 -0.469288 0.463374 0.086897 0.301301 -0.349784 -0.411198 0.341311 -0.325433 -0.380432 -0.331342 -0.341009 -0.245825 -0.228355 -0.220779 0.252696 -0.752575 0.243621 0.243598 0.335071 0.232402 0.227887 0.296019 0.249750 0.243587 0.278750 0.235359 0.237490 0.237630 0.249305 0.243607 0.249327 0.00000 -1.38271662e+00 -3.13512932e-01 2.29217772e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5145 -0.7969 0.0006 3.6037 -84.7103 -117.5017 -121.7902 18.2858 -1.0968 -0.0530 23.2904 -9.5009 -13.7895 18.2858 -1.0968 -0.0530 -51.7374 33.9949 12.4468 -44.2290 6.0406 1.2971 12.1154 8.5561 3.2741 3.2254 -10425.5743 -1268.2527 -145.2688 378.7037 -26.6286 401.9288 28.0532 -7.8527 33.5128 -2484.6802 -2364.9854 -252.9480 11.1667 -18.4889 29.4515 0 -897.9802503 7.642E-9 1.081E-5 17.3158416,-7.0637171,-10.2521245,13.595012,-0.8154324,-0.0394408 C01 [X(C16H15N1O3)] -1.3827166 -0.3135129 0.0002292 @ 0.000001287 0.000015459 0.000013641 -0.000004217 -0.000018703 0.000006746 -0.000014884 -0.000013729 0.000014014 0.000009431 -0.000000407 -0.000003610 0.000006220 0.000012179 0.000003782 -0.000010915 0.000004882 0.000009672 0.000010673 0.000025154 -0.000007571 -0.000006683 -0.000004680 -0.000001270 0.000005262 -0.000004841 0.000006338 -0.000000418 -0.000001201 0.000000121 -0.000004719 0.000003403 -0.000005280 -0.000007355 -0.000000892 0.000009355 0.000001569 -0.000004330 -0.000002648 -0.000004314 0.000001220 0.000003198 0.000005386 0.000000281 -0.000000509 0.000001925 0.000003033 0.000000871 -0.000001359 -0.000001575 0.000000411 -0.000000822 0.000001637 -0.000000291 0.000017487 -0.000024919 -0.000032971 0.000007227 -0.000031806 -0.000055920 -0.000007675 -0.000004332 -0.000000124 0.000002192 -0.000001353 -0.000001072 -0.000002293 -0.000004306 0.000000591 -0.000000637 0.000000529 -0.000009330 -0.000000213 -0.000000722 -0.000000635 -0.000001326 0.000000796 -0.000004781 0.000000411 -0.000000995 -0.000001100 0.000001222 0.000000420 -0.000000088 0.000000350 0.000001077 0.000001224 -0.000000680 0.000000884 -0.000000340 0.000000131 0.000000583 0.000000362 -0.000000224 0.000002088 0.000000317 0.000003843 0.000022061 0.000025944 -0.000016919 0.000003936 0.000023015 0.000011039 0.000019173 0.000007939 254.17609999999985 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000261880 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21771.inp" -scrdir="/scratch/" chk=000261880-Freq.chk nprocshared=4 mem=3GB #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 000261880 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 16 16 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 15.9949146 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 0 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 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| 0.000101 0.000025 0.042086 0.009074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.017098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.9621787965 230 540 230 71 71 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 35 35 35 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 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.281828 0.000000 2.355210 9.299464 0.000000 5.663344 2.654997 6.665133 0.000000 6.627938 2.424062 7.213914 1.444352 0.000000 4.272638 4.036149 5.353306 1.392466 2.506825 0.000000 8.026920 1.267763 8.738283 2.437493 1.537039 3.779308 0.000000 9.235284 2.415764 9.683609 3.827442 2.609889 5.084245 1.493702 0.000000 3.796330 5.041504 4.281013 2.466304 2.962198 1.425206 4.467775 5.519579 0.000000 3.691773 4.795671 5.349393 2.440755 3.797111 1.428890 4.855222 6.268026 2.447219 0.000000 1.435324 6.867875 2.952328 4.236338 5.198860 2.844025 6.591619 7.808001 2.435188 2.442536 0.000000 2.540819 6.390317 2.910074 3.756481 4.374071 2.475416 5.874348 6.924324 1.411987 2.835648 1.412564 0.000000 2.380390 6.185174 4.334815 3.725278 4.966600 2.460857 6.162731 7.524744 2.815778 1.402837 1.414456 2.453383 0.000000 9.324938 3.706952 9.420579 4.424700 3.001730 5.459576 2.555526 1.422264 5.528719 6.794887 7.942357 6.863472 7.911194 0.000000 10.507148 2.842680 11.066436 4.939973 3.901472 6.279149 2.503952 1.422063 6.857063 7.341558 9.072720 8.268332 8.664169 2.454068 0.000000 10.643268 4.871370 10.584894 5.832986 4.411704 6.859744 3.840444 2.455965 6.852758 8.203504 9.282062 8.147107 9.304930 1.410030 2.827893 0.000000 11.690852 4.250476 12.070863 6.231493 5.065669 7.526723 3.805667 2.455967 7.961361 8.660047 10.263961 9.359274 9.951168 2.830042 1.408098 2.452091 0.000000 11.754872 5.090576 11.855138 6.608673 5.272924 7.778514 4.328943 2.835879 7.961773 9.041360 10.359711 9.308274 10.239133 2.447697 2.445915 1.415206 1.416199 0.000000 1.403392 9.315294 1.250751 6.661847 7.439148 5.281413 8.915430 10.004314 4.485802 4.944630 2.520651 3.081120 3.720697 9.912361 11.339574 11.157269 12.440316 12.360051 0.000000 2.375884 10.636542 2.467554 8.000388 8.870656 6.608256 10.318421 11.456525 5.940846 6.060369 3.768677 4.554165 4.713420 11.408873 12.770707 12.664800 13.901940 13.855952 1.514717 0.000000 6.667733 3.145350 7.034102 2.130829 1.114325 2.861520 2.163769 2.853445 2.972136 4.198853 5.279527 4.318958 5.229981 2.904878 4.190804 4.245005 5.208644 5.232389 7.362630 8.819176 0.000000 6.670631 3.145576 7.027610 2.130871 1.114379 2.862643 2.164117 2.854236 2.973604 4.200102 5.281616 4.320947 5.231778 2.905293 4.191927 4.245596 5.209841 5.233323 7.361414 8.821297 1.780732 0.000000 6.215507 2.147329 7.461387 1.024257 2.093929 2.109763 2.449211 3.941642 3.393169 2.652219 4.832778 4.582246 4.048380 4.822488 4.816394 6.195227 6.189307 6.777510 7.331360 8.587171 2.858953 2.858360 0.000000 4.688862 4.992895 4.716413 2.728301 2.644657 2.191575 4.173865 4.977920 1.094733 3.447728 3.418038 2.157352 3.910345 4.749502 6.376488 6.001253 7.354587 7.196914 5.164973 6.667067 2.452090 2.452227 3.748188 0.000000 4.547033 4.525527 6.378646 2.674447 4.118629 2.189039 4.871290 6.351887 3.444292 1.096418 3.434228 3.932047 2.166644 7.086639 7.261254 8.490402 8.635184 9.181511 5.873701 6.866963 4.648134 4.648981 2.446149 4.361994 0.000000 2.823761 7.210033 2.235704 4.640266 5.023273 3.461523 6.557641 7.454406 2.177303 3.926049 2.178810 1.090402 3.443197 7.194497 8.844359 8.385501 9.835544 9.634574 2.831588 4.343453 4.830900 4.832407 5.536387 2.481514 5.022445 0.000000 2.537200 6.910247 4.802348 4.614986 5.936345 3.457625 7.031831 8.442072 3.909966 2.177125 2.167064 3.435876 1.094361 8.914485 9.513850 10.316735 10.837002 11.201198 3.938554 4.604490 6.238921 6.240780 4.766125 5.004401 2.507260 4.335790 0.000000 8.496789 4.060112 8.433500 4.068593 2.636117 4.884337 2.799059 2.193271 4.719589 6.284751 7.154594 5.988205 7.278822 1.095348 3.453182 2.165797 3.925305 3.434175 8.991473 10.499187 2.359847 2.359582 4.677703 3.837723 6.730991 6.225034 8.324832 0.000000 10.628631 2.484250 11.409531 4.968444 4.201095 6.356262 2.671279 2.166224 7.137521 7.251249 9.197409 8.541515 8.625539 3.436125 1.095011 3.922622 2.188324 3.448057 11.567904 12.949486 4.631863 4.632983 4.619873 6.811939 7.008406 9.224253 9.385858 4.346557 0.000000 10.897162 5.839585 10.599860 6.486358 5.042148 7.371649 4.726815 3.447836 7.160360 8.764866 9.591189 8.363347 9.766504 2.174600 3.923031 1.095140 3.444262 2.179708 11.280698 12.795311 4.744961 4.745337 6.970125 6.208511 9.160762 8.461530 10.814302 2.489478 5.017752 0.000000 12.658763 4.904795 13.117349 7.113405 6.034568 8.447486 4.676742 3.447904 8.966497 9.512015 11.226304 10.372163 10.837701 3.925220 2.173536 3.444270 1.095180 2.180839 13.451833 14.900040 6.218673 6.220015 6.960874 8.402528 9.397791 10.883792 11.682012 5.020467 2.526337 4.348776 0.000000 12.763486 6.162861 12.763505 7.693735 6.341816 8.842936 5.424505 3.931498 8.967166 10.121936 11.381258 10.290419 11.303562 3.439358 3.438394 2.179694 2.181787 1.095620 13.319887 14.823804 6.254041 6.254970 7.873130 8.156746 10.275585 10.560059 12.276341 4.335227 4.356774 2.509343 2.512517 0.000000 2.649097 10.798080 3.168095 8.200565 9.142728 6.821038 10.550627 11.733770 6.276199 6.156244 4.026134 4.942258 4.792863 11.753847 13.017330 13.032593 14.180398 14.190042 2.159690 1.104028 9.042274 9.222977 8.721969 7.060839 6.880981 4.849719 4.545930 10.877006 13.146719 13.204920 15.158091 15.174055 0.000000 3.324107 11.461444 2.617948 8.808893 9.571219 7.426175 11.057070 12.119053 6.610859 7.007382 4.631669 5.199545 5.700894 11.960767 13.467769 13.162476 14.543231 14.405202 2.148109 1.099442 9.457799 9.452458 9.461760 7.216929 7.866249 4.777211 5.671455 11.002010 13.713210 13.208758 15.566572 15.337138 1.801578 0.000000 2.625516 10.779517 3.187193 8.184184 9.137298 6.804414 10.541274 11.731722 6.275166 6.123555 4.007930 4.945197 4.755082 11.761416 13.012061 13.044548 14.180299 14.197846 2.161244 1.103564 9.215947 9.050265 8.697559 7.069353 6.839558 4.869201 4.491367 10.888516 13.134845 13.223304 15.155712 15.184781 1.778334 1.803447 0.000000 C16H15NO3 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 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,16,17,14,15,9,10,12,13,5,19,8,6,11,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s7;s6;s6;s1;s9s11;s10s11;s8;s8;s14;s15;s16s17;s1s3;s19;s5;s5;s4;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1132279 0.0981514 0.0903021 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= 11325 NPrTT= 58435 LenC2= 8881 LenP2D= 28370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.25D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.616763179250 -897.724569385481 -0.107806206232 -897.788342436759 -0.063773051277 -897.394897393662 0.393445043097 -897.952258477769 -0.557361084107 -897.976756849565 -0.024498371796 -897.979923474695 -0.003166625130 -897.980187732414 -0.000264257719 -897.980218852114 -0.000031119700 -897.980224991075 -0.000006138961 -897.980238120689 -0.000013129614 -897.980238139088 -0.000000018399 -897.980238328413 -0.000000189324 -897.980238389179 -0.000000060766 -897.980238396664 -0.000000007485 -897.980238396801 -0.000000000137 -897.980238396901 -0.000000000100 -897.980238396922 -0.000000000020 -897.980238397 18 8.935872621359e+02 -4.755686013811e+03 1.633156334482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036538. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.69D+02 1.35D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.82D+02 3.16D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.49D-01 8.90D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.18D-04 2.04D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D-07 3.61D-05. 15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.41D-11 3.65D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.36D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.346 -2.566 198.301 0.088 0.005 82.564 534.739 -2.603 464.816 0.172 -0.158 125.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2125.100S Thu Mar 8 06:15:11 2018 -18.80960 -18.77652 -18.75816 -14.01093 -10.03086 -10.00998 -9.95569 -9.95485 -9.94694 -9.94035 -9.93675 -9.93445 -9.93175 -9.92978 -9.92893 -9.90485 -9.90438 -9.90145 -9.90052 -9.89917 -1.00719 -0.97270 -0.93542 -0.85941 -0.80270 -0.76888 -0.72225 -0.70249 -0.69955 -0.67972 -0.67393 -0.63981 -0.59094 -0.57921 -0.56924 -0.54652 -0.51504 -0.51430 -0.49384 -0.46902 -0.45201 -0.43588 -0.43435 -0.42689 -0.42267 -0.41700 -0.41146 -0.40338 -0.39728 -0.39023 -0.38287 -0.37250 -0.36711 -0.36451 -0.36262 -0.35576 -0.34982 -0.33499 -0.33401 -0.32329 -0.32159 -0.31072 -0.29598 -0.29495 -0.25467 -0.25049 -0.24274 -0.22971 -0.22331 -0.22222 -0.16391 -0.11345 -0.06140 -0.04891 -0.03403 -0.02287 -0.00251 0.06219 0.06407 0.08179 0.08431 0.08663 0.10132 0.11221 0.11228 0.11814 0.12042 0.12858 0.13708 0.13767 0.14596 0.15215 0.16321 0.16779 0.16977 0.17429 0.17744 0.18301 0.18733 0.19154 0.20655 0.20897 0.21817 0.23431 0.24954 0.25217 0.25284 0.26159 0.26300 0.26547 0.26746 0.27749 0.28116 0.29360 0.29451 0.29877 0.31083 0.31093 0.31845 0.32026 0.32889 0.34559 0.34756 0.34782 0.35242 0.35611 0.36311 0.36937 0.37485 0.37529 0.38004 0.38570 0.38613 0.39378 0.39839 0.40769 0.42161 0.42176 0.42745 0.43576 0.44155 0.44213 0.44887 0.45820 0.46318 0.46905 0.49436 0.50593 0.51070 0.51477 0.55057 0.55546 0.57424 0.58744 0.60015 0.60457 0.61587 0.62694 0.62997 0.63222 0.64983 0.66354 0.68769 0.69328 0.70570 0.70769 0.72840 0.77951 0.78065 0.78735 0.81340 0.82707 0.86278 0.86550 0.87182 0.88635 0.90012 0.91063 0.92719 0.93671 0.94333 0.94904 0.96017 0.96794 0.98487 1.03004 1.04403 1.05332 1.05654 1.06770 1.08010 1.09781 1.10928 1.12212 1.14747 1.16945 1.19602 1.20507 1.26139 1.26304 1.29000 1.30413 1.34998 1.39781 1.46115 1.46291 1.54660 1.64400 1.65504 1.72962 22.28034 22.31150 22.37706 22.47741 22.53027 22.54951 22.57035 22.58026 22.60003 22.61345 22.63121 22.65818 22.66796 22.72223 22.75287 22.78446 31.55100 41.51529 41.51998 41.52967 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 34 35 O O 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 -0.278926 -0.234794 -0.240406 -0.438763 -0.469258 0.463375 0.086934 0.301354 -0.349775 -0.411228 0.341279 -0.325383 -0.380389 -0.331388 -0.341016 -0.245841 -0.228341 -0.220799 0.252562 -0.752585 0.243616 0.243574 0.335082 0.232413 0.227902 0.296003 0.249725 0.243585 0.278746 0.235366 0.237487 0.237637 0.249307 0.243608 0.249336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.278926 -0.234794 -0.240406 -0.103680 0.017932 0.463375 0.086934 0.301354 -0.117362 -0.183326 0.341279 -0.029380 -0.130664 -0.087803 -0.062269 -0.010475 0.009146 0.016838 0.252562 -0.010335 0.00000 -1.37108728e+00 3.60144587e-01 1.72069888e-02 3.46346078e+02 -2.56617370e+00 1.98301387e+02 8.83731620e-02 5.48640577e-03 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