Gaussian 09 GINC-KIMIK2027 CBGUSER 000232970 EM64L-G09RevD.01 15-Dec-2017 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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17542.inp" -scrdir="/scratch/" chk=000232970.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 000232970 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 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 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 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 (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 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 18 18 18 19 19 19 17 18 17 13 17 29 5 7 20 21 6 9 8 10 8 11 12 13 22 14 23 15 24 16 25 14 26 16 27 28 19 30 31 32 33 34 1.3834 1.4757 1.212 1.431 1.3994 1.0251 1.5112 1.5113 1.1072 1.1072 1.4305 1.3819 1.467 1.3875 1.4311 1.3837 1.387 1.4129 1.094 1.4022 1.0887 1.408 1.0866 1.4068 1.0865 1.4076 1.0868 1.3945 1.0887 1.0886 1.5119 1.1037 1.1037 1.0971 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 13 13 17 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 1 1 2 1 1 1 19 19 30 18 18 18 32 32 33 1 3 3 3 4 4 4 4 4 4 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 18 18 18 19 19 19 19 19 19 18 17 29 29 7 20 21 20 21 21 6 9 9 8 10 10 8 11 11 7 12 12 13 22 22 14 23 23 15 24 24 16 25 25 9 14 14 13 26 26 16 27 27 15 28 28 2 3 3 19 30 31 30 31 31 32 33 34 33 34 34 115.2716 124.9375 117.6743 117.3882 102.9929 111.7909 111.7909 112.0078 112.0078 106.3886 110.213 128.4342 121.3528 108.3143 120.2691 131.4166 110.2028 129.0563 120.7408 108.2769 131.215 120.5081 117.6477 121.3967 120.9557 119.1394 120.8487 120.0119 118.3856 121.3003 120.3141 118.4475 121.081 120.4716 121.4958 116.9278 121.5764 120.0148 119.1632 120.822 120.977 119.1856 119.8374 120.941 119.2441 119.8149 123.4747 106.937 129.5883 103.3001 107.5742 107.574 113.8211 113.821 110.1523 111.1458 111.5026 111.5029 107.9105 107.9107 106.6571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 18 18 17 17 17 17 17 29 29 13 13 29 29 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 3 3 9 9 11 11 27 27 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 18 18 18 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 2 3 19 30 31 9 14 9 14 1 2 1 2 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 22 13 22 7 12 7 12 14 23 14 23 6 12 6 12 15 24 15 24 16 25 16 25 3 14 3 14 13 26 13 26 16 27 16 27 15 28 15 28 10 26 10 26 12 28 12 28 32 33 34 32 33 34 32 33 34 -0.0035 179.9925 -179.9991 -59.3218 59.3237 0.0254 -179.9765 -179.9874 0.0107 179.9891 -0.0153 0.0018 179.9975 -0.0006 179.9998 -120.4263 59.5742 120.425 -59.5745 0.0005 180.0 120.2773 -59.7233 -120.2763 59.7232 0.0006 -179.9992 -179.9999 0.0004 179.9987 0.0011 -0.0008 -179.9984 -0.0002 -179.9999 179.9995 -0.0002 0.0005 179.9996 -179.9992 -0.0001 -0.0002 179.9995 -179.9997 0.0 -179.9993 0.0002 0.0001 179.9996 179.9996 -0.0002 -0.0001 -179.9999 179.9985 0.0004 -0.004 179.998 -0.0009 179.9982 -180.0 -0.0008 -0.0002 179.9996 -179.9997 0.0001 0.0 -179.9997 179.9998 0.0001 -179.9977 0.0032 0.0005 -179.9987 0.0001 179.9998 -179.9996 0.0 -179.9967 -59.5471 59.5533 63.6746 -175.8758 -56.7754 -63.6682 56.7813 175.8818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8710 LenP2D= 28231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.90D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00691 0.00894 0.01281 0.01334 0.01486 0.01510 0.01577 0.01700 0.01706 0.01757 0.01781 0.01831 0.01911 0.01996 0.02024 0.02043 0.02082 0.02086 0.02137 0.02137 0.02163 0.02166 0.02171 0.02188 0.04868 0.05434 0.05545 0.05780 0.05843 0.07074 0.08525 0.09320 0.11108 0.13472 0.14458 0.15517 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16012 0.16182 0.21962 0.22177 0.22394 0.22491 0.22754 0.23361 0.23812 0.24136 0.24566 0.24701 0.24966 0.25034 0.27042 0.30103 0.30490 0.31233 0.32674 0.32840 0.32894 0.33274 0.33285 0.33535 0.33779 0.34007 0.34700 0.34917 0.34962 0.34980 0.35124 0.35199 0.35214 0.35339 0.36201 0.37294 0.39165 0.40478 0.41261 0.41628 0.43054 0.43476 0.43981 0.44779 0.45373 0.46610 0.46870 0.47933 0.49236 0.50151 0.53067 0.87068 RFO step: Lambda=-4.48344376D-07. 1 2 0.00102177 0.00000081 0.00000028 0.00000009 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 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.66452 2.81696 2.37509 2.68719 2.61734 1.93190 2.88120 2.88232 2.09319 2.09319 2.69830 2.65083 2.78456 2.66908 2.70202 2.65550 2.67006 2.68872 2.06417 2.66208 2.07007 2.68059 2.07173 2.67315 2.07122 2.69146 2.07396 2.67818 2.07074 2.07109 2.88282 2.08836 2.08835 2.08863 2.08513 2.08513 2.00921 2.23420 2.04665 2.00234 1.79737 1.95047 1.95046 1.95496 1.95496 1.85814 1.91686 2.24184 2.12449 1.89888 2.08942 2.29488 1.91854 2.26133 2.10332 1.89313 2.28804 2.10201 2.06328 2.13114 2.08876 2.07930 2.11418 2.08971 2.07741 2.10917 2.09660 2.07414 2.11123 2.09781 2.14077 2.04162 2.10080 2.10909 2.08986 2.08424 2.10308 2.09129 2.08882 2.10640 2.08993 2.08685 2.16836 1.88019 2.23464 1.86192 1.89385 1.89384 1.96214 1.96214 1.88782 1.91445 1.93653 1.93654 1.89083 1.89083 1.89345 0.00022 3.14124 3.14152 -1.02377 1.02362 0.00007 -3.14152 -3.14154 0.00006 -3.14131 -0.00032 0.00030 3.14128 0.00000 -3.14159 -2.10144 1.04015 2.10144 -1.04015 0.00000 3.14159 2.09835 -1.04324 -2.09835 1.04324 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14158 -1.05313 1.05315 1.06771 -3.12703 -1.02074 -1.06769 1.02076 3.12705 -0.00021 -0.00026 0.00001 0.00017 -0.00012 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00005 0.00003 0.00004 0.00002 0.00003 0.00008 0.00007 0.00004 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 0.00001 0.00001 -0.00007 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00005 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00007 -0.00013 0.00006 -0.00009 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 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 0.00000 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 0.00000 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 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00005 0.00003 0.00001 0.00003 0.00006 0.00002 0.00003 0.00002 0.00000 0.00005 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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 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00010 0.00013 0.00020 0.00005 -0.00015 -0.00008 -0.00022 2.66413 2.81630 2.37508 2.68765 2.61704 1.93183 2.88128 2.88233 2.09317 2.09318 2.69840 2.65086 2.78470 2.66908 2.70206 2.65565 2.67018 2.68878 2.06415 2.66217 2.07008 2.68060 2.07169 2.67313 2.07121 2.69144 2.07392 2.67833 2.07075 2.07109 2.88264 2.08839 2.08839 2.08859 2.08518 2.08518 2.00945 2.23386 2.04652 2.00280 1.79738 1.95041 1.95041 1.95499 1.95499 1.85817 1.91686 2.24186 2.12447 1.89885 2.08945 2.29489 1.91857 2.26129 2.10333 1.89313 2.28801 2.10204 2.06320 2.13115 2.08884 2.07934 2.11391 2.08993 2.07734 2.10897 2.09687 2.07412 2.11102 2.09805 2.14082 2.04141 2.10096 2.10896 2.09009 2.08414 2.10315 2.09156 2.08848 2.10639 2.09022 2.08657 2.16857 1.87980 2.23482 1.86161 1.89384 1.89387 1.96221 1.96221 1.88795 1.91454 1.93661 1.93662 1.89080 1.89080 1.89325 -0.00066 -3.14082 3.14151 -1.02387 1.02369 0.00011 -3.14151 -3.14159 -0.00003 3.14071 0.00062 -0.00078 -3.14087 0.00000 -3.14159 -2.10145 1.04014 2.10146 -1.04013 0.00000 3.14159 2.09831 -1.04329 -2.09831 1.04328 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14156 0.00000 -0.00003 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14156 0.00003 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14158 -1.05309 1.05305 1.06784 -3.12683 -1.02069 -1.06784 1.02069 3.12682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000038 0.004648 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.403358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 18 18 18 19 19 19 17 18 17 13 17 29 5 7 20 21 6 9 8 10 8 11 12 13 22 14 23 15 24 16 25 14 26 16 27 28 19 30 31 32 33 34 1.41 1.4907 1.2568 1.422 1.385 1.0223 1.5247 1.5253 1.1077 1.1077 1.4279 1.4028 1.4735 1.4124 1.4298 1.4052 1.4129 1.4228 1.0923 1.4087 1.0954 1.4185 1.0963 1.4146 1.096 1.4243 1.0975 1.4172 1.0958 1.096 1.5255 1.1051 1.1051 1.1053 1.1034 1.1034 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 13 13 17 5 5 5 7 7 20 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 1 1 2 1 1 1 19 19 30 18 18 18 32 32 33 1 3 3 3 4 4 4 4 4 4 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 18 18 18 19 19 19 19 19 19 18 17 29 29 7 20 21 20 21 21 6 9 9 8 10 10 8 11 11 7 12 12 13 22 22 14 23 23 15 24 24 16 25 25 9 14 14 13 26 26 16 27 27 15 28 28 2 3 3 19 30 31 30 31 31 32 33 34 33 34 34 115.1194 128.0104 117.2642 114.7255 102.9815 111.7534 111.7533 112.0109 112.011 106.4633 109.8281 128.4479 121.7241 108.7979 119.715 131.4871 109.9241 129.5645 120.5114 108.4685 131.095 120.4365 118.2172 122.1056 119.6773 119.1351 121.1334 119.7315 119.0269 120.8466 120.1264 118.8397 120.9647 120.1955 122.6569 116.9764 120.3667 120.842 119.7399 119.418 120.4973 119.8221 119.6806 120.6881 119.7444 119.5675 124.2379 107.7268 128.0353 106.6799 108.5095 108.5091 112.4222 112.4223 108.1641 109.69 110.9552 110.9555 108.3363 108.3363 108.4869 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 17 17 17 17 17 29 29 13 13 29 29 7 7 20 20 21 21 5 5 20 20 21 21 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 3 3 9 9 11 11 27 27 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 17 17 18 18 18 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 2 3 19 30 31 9 14 9 14 1 2 1 2 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 22 13 22 7 12 7 12 14 23 14 23 6 12 6 12 15 24 15 24 16 25 16 25 3 14 3 14 13 26 13 26 16 27 16 27 15 28 15 28 10 26 10 26 12 28 12 28 32 33 34 32 33 34 32 33 0.0127 -180.0204 179.9956 -58.6578 58.649 0.004 -179.9959 -179.9967 0.0034 180.0162 -0.0185 0.017 -180.0177 0.0 -180.0 -120.4037 59.5964 120.4036 -59.5963 0.0 179.9999 120.2268 -59.7732 -120.2267 59.7733 0.0001 180.0002 180.0 0.0002 179.9997 0.0005 -0.0002 180.0006 -0.0001 -180.0 179.9998 -0.0002 -0.0001 -180.0001 -179.9999 0.0001 0.0 -180.0 -179.9999 0.0 180.0 0.0001 0.0 -180.0 179.9999 0.0001 0.0 -179.9998 180.0004 0.0002 -0.0004 179.9994 0.0001 179.9997 180.0001 -0.0003 0.0 -180.0 179.9999 0.0 0.0 -180.0 179.9998 -0.0001 -180.0003 0.0001 -0.0002 -179.9998 0.0001 -180.0 -180.0 0.0 180.0009 -60.3399 60.3413 61.1752 -179.1655 -58.4843 -61.1739 58.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287437 0.000000 2.236101 2.364056 0.000000 6.850413 5.043467 5.080326 0.000000 5.678711 4.201995 3.718204 1.511169 0.000000 6.386175 5.298626 4.211545 2.413214 1.430459 0.000000 8.036999 6.414063 6.068736 1.511305 2.365295 2.348809 0.000000 7.800391 6.530185 5.657324 2.413692 2.348851 1.466997 1.431095 0.000000 4.313704 2.870718 2.481331 2.605680 1.381916 2.452133 3.724580 3.665221 0.000000 5.950191 5.372911 3.715130 3.725439 2.443841 1.387526 3.713095 2.601997 2.848934 0.000000 9.373996 7.653330 7.442949 2.614170 3.728428 3.663324 1.383692 2.446836 5.062680 4.979144 0.000000 8.973449 7.850942 6.773773 3.726920 3.711831 2.599475 2.446885 1.387025 4.980536 3.298778 2.842519 0.000000 3.620412 3.000804 1.431037 3.846175 2.391282 2.782009 4.694721 4.226467 1.412948 2.433589 6.076807 5.355625 0.000000 4.628040 4.385351 2.419442 4.286804 2.791388 2.405479 4.699762 3.827737 2.461846 1.402244 6.051191 4.678646 1.407612 0.000000 10.372083 8.810766 8.320719 3.853734 4.700104 4.229544 2.397837 2.784603 6.079836 5.360518 1.408039 2.437423 6.904750 6.612042 0.000000 10.196638 8.895510 8.035244 4.279397 4.693645 3.823723 2.783673 2.400401 6.046385 4.680946 2.438933 1.406805 6.605267 6.040981 1.394493 0.000000 1.383436 1.211966 1.399386 5.474280 4.349558 5.176931 6.693027 6.546173 2.971175 4.936883 8.015881 7.776402 2.509945 3.742567 9.049635 8.946391 0.000000 1.475659 2.701332 3.606547 7.705683 6.711397 7.592181 9.016545 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0.000000 5.784314 4.314714 3.750005 1.524666 0.000000 6.465825 5.401258 4.246662 2.416680 1.427878 0.000000 8.167253 6.555257 6.121328 1.525259 2.386589 2.355976 0.000000 7.895953 6.650659 5.700376 2.420179 2.359253 1.473527 1.429848 0.000000 4.405662 2.957093 2.495994 2.636680 1.402758 2.472448 3.766517 3.697226 0.000000 5.981638 5.449362 3.731890 3.752012 2.456241 1.412418 3.744392 2.631282 2.865800 0.000000 9.533682 7.822777 7.518357 2.651694 3.772652 3.689945 1.405231 2.461583 5.128125 5.027696 0.000000 9.073097 7.989945 6.832649 3.760100 3.746034 2.627678 2.467331 1.412932 5.034281 3.337927 2.859076 0.000000 3.647583 3.037916 1.422002 3.890174 2.424760 2.826574 4.751455 4.278415 1.422811 2.463777 6.155379 5.425527 0.000000 4.638027 4.435321 2.426530 4.315452 2.806073 2.432454 4.735722 3.860181 2.470177 1.408711 6.106552 4.724081 1.424258 0.000000 10.527343 8.986886 8.405576 3.902854 4.755853 4.272263 2.433363 2.819482 6.156488 5.421733 1.418509 2.460871 6.996175 6.679584 0.000000 10.320942 9.056874 8.107630 4.328628 4.743001 3.861048 2.819610 2.434249 6.115449 4.729370 2.461955 1.414570 6.687497 6.096361 1.417233 0.000000 1.410006 1.256845 1.385039 5.591184 4.441221 5.251883 6.810254 6.637309 3.044540 4.974758 8.161121 7.879027 2.523115 3.755588 9.196836 9.071430 0.000000 1.490672 2.767435 3.632802 7.882598 6.848160 7.700117 9.187279 9.081283 5.445419 7.356043 10.505015 10.326953 4.942185 6.054760 11.597722 11.515485 2.448412 0.000000 2.419655 4.259829 4.665539 9.290736 8.164891 8.885414 10.536179 10.312456 6.770374 8.365107 11.882928 11.491647 6.066295 6.993026 12.918785 12.739407 3.725956 1.525520 0.000000 7.125378 5.179980 5.425940 1.107666 2.191650 3.180478 2.195384 3.185128 3.000491 4.443833 3.024536 4.454895 4.312433 4.886896 4.332981 4.904945 5.729813 7.904779 9.346382 0.000000 7.125453 5.180026 5.425932 1.107666 2.191648 3.180476 2.195386 3.185128 3.000488 4.443829 3.024538 4.454895 4.312428 4.886891 4.332982 4.904946 5.729781 7.904949 9.346578 1.774619 0.000000 4.162591 2.237159 2.742206 2.943642 2.188516 3.471913 4.325751 4.546232 1.092313 3.957980 5.586101 5.933498 2.180942 3.456174 6.759044 6.901716 2.753601 4.946527 6.380831 3.056923 3.056915 0.000000 6.801215 6.479698 4.597446 4.606006 3.458373 2.189706 4.288972 2.959602 3.961166 1.095433 5.419059 3.184842 3.452616 2.171416 5.535142 4.592560 5.909674 8.225918 9.130322 5.317371 5.317367 5.053273 0.000000 9.933903 8.041339 8.047506 2.948212 4.325580 4.535844 2.180916 3.460661 5.575874 5.923956 1.096310 3.955357 6.750329 6.888583 2.185207 3.454211 8.533548 10.784514 12.217250 3.071675 3.071677 5.840332 6.412516 0.000000 9.137910 8.324619 6.880841 4.608228 4.282644 2.950360 3.466529 2.188896 5.420655 3.178577 3.955101 1.096043 5.532559 4.580156 3.453022 2.182178 8.049380 10.474121 11.534828 5.321966 5.321965 6.415231 2.673110 5.051365 0.000000 4.580640 4.923560 2.626886 5.411939 3.903487 3.428594 5.771398 4.786177 3.458961 2.173208 7.118398 5.473164 2.183696 1.097491 7.591293 6.879475 4.009456 6.062586 6.784669 5.968362 5.968354 4.354332 2.496403 7.940058 5.140157 0.000000 11.577265 9.967668 9.477338 4.819034 5.794489 5.366473 3.427446 3.915221 7.187834 6.511947 2.181498 3.448804 8.073370 7.775357 1.095786 2.178821 10.232297 12.614689 13.957810 5.146977 5.146978 7.731600 6.587232 2.513703 4.351224 8.683117 0.000000 11.245605 10.079810 9.008687 5.423505 5.776688 4.785924 3.915509 3.429539 7.126654 5.478424 3.450239 2.177268 7.598734 6.879026 2.177750 1.095971 10.033835 12.482099 13.664871 5.985165 5.985165 7.951794 5.153151 4.352784 2.509577 7.565377 2.500632 0.000000 2.279950 3.220797 1.022317 5.971232 4.521989 4.767247 6.834834 6.240758 3.391647 3.968135 8.240040 7.244337 2.097407 2.561894 9.020254 8.583623 2.036656 3.769319 4.493583 6.318531 6.318537 3.751829 4.648843 8.847549 7.141967 2.312044 10.107905 9.414133 0.000000 2.118801 2.706544 3.955991 7.781782 6.856519 7.800132 9.134521 9.129939 5.477405 7.574264 10.412151 10.411905 5.147713 6.338153 11.551822 11.549033 2.700027 1.105110 2.198762 7.649444 7.854512 4.870853 8.488058 10.627442 10.624910 6.448920 12.542870 12.539380 4.235331 0.000000 2.118796 2.706571 3.956158 7.782100 6.856844 7.800502 9.134887 9.130331 5.477677 7.574632 10.412524 10.412323 5.147985 6.338476 11.552226 11.549457 2.699956 1.105109 2.198763 7.854616 7.649926 4.871053 8.488444 10.627790 10.625337 6.449224 12.543276 12.539819 4.235506 1.789964 0.000000 3.391624 4.896472 5.647693 10.042804 9.007169 9.816230 11.351343 11.218069 7.604604 9.372776 12.668805 12.436998 7.019984 8.019552 13.759530 13.651578 4.582642 2.164484 1.105256 10.038147 10.038387 7.102749 10.172172 12.934371 12.528444 7.859986 14.778788 14.602153 5.557024 2.545820 2.545813 0.000000 2.675379 4.685468 4.768966 9.541490 8.351950 8.975347 10.725334 10.417539 6.984456 8.361646 12.087999 11.545027 6.169581 6.977163 13.071254 12.822950 4.009392 2.179151 1.103402 9.720072 9.555374 6.692444 9.063473 12.473578 11.526873 6.672566 14.123143 13.716689 4.462751 3.113484 2.547208 1.790644 0.000000 2.675396 4.685460 4.768842 9.541241 8.351695 8.975040 10.725034 10.417209 6.984254 8.361328 12.087689 11.544664 6.169369 6.976886 13.070909 12.822582 4.009452 2.179156 1.103402 9.554968 9.720026 6.692308 9.063128 12.473291 11.526495 6.672290 14.122794 13.716302 4.462602 2.547205 3.113488 1.790644 1.790837 0.000000 1.5367072 0.1333113 0.1229572 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= 207 207 208 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8643 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.511913010595 -822.514670850134 -0.002757839538 -822.749997277027 -0.235326426894 -822.680068769412 0.069928507616 -822.845840666101 -0.165771896689 -822.863255020621 -0.017414354520 -822.864127440638 -0.000872420017 -822.864233952482 -0.000106511844 -822.864242628690 -0.000008676209 -822.864223993571 0.000018635119 -822.864223246284 0.000000747287 -822.864224475691 -0.000001229408 -822.864224544598 -0.000000068907 -822.864224582656 -0.000000038058 -822.864224586376 -0.000000003719 -822.864224586550 -0.000000000174 -822.864224586566 -0.000000000016 -822.864224586552 0.000000000015 -822.864224587 18 8.195466430175e+02 -4.480689802048e+03 1.556624628633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.07704803e-01 4.85215647e-01 2.74570171e-04 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 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 0.006784230 0.012407383 0.000004446 -0.018453994 -0.063071625 -0.000029941 -0.007777512 -0.009102438 -0.000011817 0.001694048 -0.005311127 -0.000001293 -0.010485296 0.004974173 -0.000001656 -0.007905535 -0.017065565 -0.000003276 0.009413726 0.005305112 0.000001731 0.013161729 -0.011417832 -0.000000543 0.007297356 -0.008294970 -0.000001942 0.002541762 0.012494527 0.000002297 -0.005890364 -0.004407344 -0.000002069 -0.008109527 0.008219410 0.000000688 0.021683867 0.001602488 0.000006373 -0.004604522 0.003084955 0.000001016 -0.009173412 -0.010838610 -0.000003215 -0.004110402 0.012728213 0.000001818 0.003902334 0.066139825 0.000038562 -0.002245706 0.004334134 0.000000239 0.009898765 0.000952984 0.000000015 0.000185562 -0.000439853 0.000170063 0.000185618 -0.000438099 -0.000168540 0.000160990 0.002818856 0.000001405 -0.001785535 0.004420441 0.000000621 -0.000667083 -0.006373204 -0.000001101 -0.000018013 0.006423024 0.000001166 0.005122472 0.004776751 0.000001886 -0.004955656 -0.001326514 -0.000000758 -0.004540936 0.002441034 0.000000025 0.001061153 -0.005123029 -0.000003385 0.002974585 -0.003154920 -0.001116248 0.002974743 -0.003155755 0.001114054 0.004162887 -0.003680854 -0.000001277 -0.001241319 0.000040266 -0.003838605 -0.001241014 0.000038163 0.003839260 0.066139825 0.010763340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.873149014671 -822.873163310092 -0.000014295421 -822.873162679170 0.000000630922 -822.873163531060 -0.000000851890 -822.873163557513 -0.000000026453 -822.873163565758 -0.000000008246 -822.873163567123 -0.000000001365 -822.873163567205 -0.000000000082 -822.873163567185 0.000000000020 -822.873163567 9 8.187830285236e+02 -4.451156109927e+03 1.542283299676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801395 -18.752350 -14.048333 -10.050420 -9.958354 -9.957401 -9.912306 -9.911127 -9.909359 -9.908848 -9.908156 -9.906986 -9.906324 -9.902754 -9.902412 -9.902319 -9.902067 -9.899926 -9.897314 -1.010036 -0.929194 -0.874525 -0.804935 -0.764988 -0.727332 -0.704301 -0.689854 -0.672854 -0.652116 -0.624313 -0.599936 -0.568241 -0.546859 -0.538857 -0.520599 -0.511680 -0.492874 -0.465494 -0.460558 -0.437764 -0.427000 -0.413051 -0.399208 -0.394334 -0.392700 -0.388533 -0.387001 -0.380599 -0.364701 -0.359242 -0.357427 -0.350927 -0.338459 -0.327520 -0.321800 -0.315687 -0.310975 -0.308532 -0.293484 -0.289935 -0.279800 -0.252421 -0.230891 -0.230586 -0.225691 -0.216499 -0.180492 -0.060384 -0.043433 -0.026643 -0.016977 0.018685 0.049268 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0.85592 1.28406 1.03272 1.06827 0.43572 0.22418 0.40861 1.15908 0.83119 0.82012 0.73947 0.96989 0.98345 1.18434 0.13975 0.16577 0.47720 1.17421 0.81413 0.72019 0.69220 0.86077 0.90998 0.93123 0.18614 0.16186 0.24731 1.17439 0.81370 0.75284 0.44567 0.93002 0.89608 0.75557 -0.15175 -0.16005 0.21631 1.17432 0.81374 0.75143 0.46493 0.90609 0.92273 0.78926 -0.06704 -0.16047 0.22190 1.17439 0.81377 0.75398 0.42585 0.91307 0.90588 0.76347 -0.07787 -0.15534 0.21005 1.17435 0.81373 0.75384 0.45365 0.91463 0.91828 0.77548 -0.06841 -0.14440 0.22180 1.17428 0.81394 0.74109 0.61766 0.92963 0.93407 0.78339 0.12436 0.22501 0.23773 1.17436 0.81403 0.74865 0.54889 0.91719 0.93784 0.76477 0.10132 0.13591 0.24178 1.17436 0.81404 0.74851 0.56799 0.91681 0.93884 0.76566 0.04038 0.20889 0.24703 1.17436 0.81404 0.74912 0.54770 0.91371 0.93781 0.76721 0.05119 0.19356 0.24916 1.17439 0.81409 0.76495 0.30290 0.80015 0.95755 0.81118 -0.08927 -0.25033 0.20219 1.17433 0.81410 0.74480 0.56146 0.92213 0.90674 0.79964 0.17091 0.12298 0.26971 1.17442 0.81416 0.75517 0.52149 0.93076 0.91170 0.75876 0.12688 -0.00658 0.25228 1.17442 0.81414 0.75494 0.52312 0.92658 0.91818 0.75687 0.08892 0.02705 0.25037 1.17450 0.81432 0.79956 0.14452 0.81783 0.86494 0.78936 0.08964 0.08937 0.15966 1.17444 0.81423 0.75059 0.59862 0.75999 0.83284 0.97985 0.01831 0.08623 0.19837 1.17422 0.81436 0.72610 0.68194 0.87592 0.90886 0.93522 0.14014 0.18594 0.23090 0.50504 0.24748 0.50504 0.24748 0.50638 0.18282 0.51611 0.24443 0.51643 0.24286 0.51652 0.24750 0.51552 0.26133 0.51611 0.25953 0.51620 0.25976 0.49027 0.17992 0.51341 0.25808 0.51342 0.25808 0.50725 0.27980 0.50883 0.26189 0.50883 0.26189 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 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 -0.313917 -0.274416 -0.470267 -0.698013 0.327218 0.183104 0.272757 0.187061 -0.581169 -0.384740 -0.422507 -0.397869 0.512200 -0.486810 -0.239041 -0.234599 0.256297 -0.213471 -0.673597 0.247478 0.247477 0.310799 0.239456 0.240712 0.235977 0.223155 0.224364 0.224038 0.329806 0.228511 0.228508 0.212951 0.229275 0.229275 0.00000 6.27689991e-01 5.66741969e-01 2.91357638e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5954 1.4405 0.0007 2.1495 -86.1080 -101.0520 -115.8556 4.5817 0.0049 0.0041 14.8972 -0.0468 -14.8504 4.5817 0.0049 0.0041 79.1870 24.0911 -0.1593 -35.4581 -6.7002 -0.0182 11.1395 -3.5642 -0.0381 -0.0147 -8447.2271 -918.0318 -142.0052 -156.6105 -0.0655 51.3509 -0.0684 -0.2000 -0.1173 -1753.5789 -1786.7594 -199.4867 -0.0133 -0.0668 -2.8398 0 -822.8731636 7.497E-9 5.818E-5 11.0756971,-0.0347776,-11.0409194,3.4063581,0.0036477,0.0030124 C01 [X(C16H15N1O2)] 0.62769 0.566742 0.0002914 @ 0.000000967 -0.000141262 -0.000018873 -0.000007175 -0.000003396 -0.000028758 0.000389306 0.000056432 -0.000018786 -0.000026341 -0.000036377 0.000000004 0.000002311 -0.000029086 0.000000685 0.000006400 0.000055581 0.000000000 0.000082595 0.000007340 -0.000000081 0.000009347 -0.000025641 -0.000000141 0.000038875 -0.000049139 -0.000000774 0.000005015 -0.000004553 0.000001050 -0.000094294 -0.000049984 -0.000000062 -0.000078024 0.000036493 -0.000000001 -0.000203175 -0.000032927 -0.000004511 0.000072342 0.000044225 -0.000000367 0.000021199 -0.000091116 -0.000000072 0.000016184 0.000100538 0.000000021 0.000059355 0.000023015 0.000075236 -0.000115206 0.000123292 -0.000004211 -0.000088409 -0.000055257 -0.000000753 0.000004872 0.000000203 0.000001819 0.000004753 0.000000105 -0.000001804 -0.000009798 0.000007589 0.000000166 -0.000034135 -0.000000378 0.000000076 0.000031905 -0.000007047 -0.000000014 0.000028659 0.000007416 0.000000011 0.000016306 -0.000009771 -0.000000202 -0.000028670 0.000029385 0.000000029 -0.000030226 -0.000025301 -0.000000006 -0.000056996 -0.000011729 -0.000000674 -0.000009679 0.000003156 0.000020699 -0.000007213 0.000001933 -0.000020111 -0.000019251 0.000009116 0.000000267 0.000009245 0.000033467 -0.000017559 0.000008955 0.000033679 0.000017695 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232970 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18035.inp" -scrdir="/scratch/" chk=000232970-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 000232970 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 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 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 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 (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| 0.000389 0.000058 0.003343 0.000911 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.898871e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.2166712466 220 516 220 67 67 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 34 34 34 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358371 0.000000 2.257363 2.375529 0.000000 6.987985 5.176821 5.125189 0.000000 5.784313 4.314714 3.750005 1.524666 0.000000 6.465824 5.401257 4.246662 2.416679 1.427877 0.000000 8.167253 6.555256 6.121328 1.525259 2.386589 2.355976 0.000000 7.895953 6.650658 5.700376 2.420179 2.359253 1.473528 1.429849 0.000000 4.405662 2.957093 2.495995 2.636680 1.402758 2.472448 3.766517 3.697226 0.000000 5.981637 5.449361 3.731890 3.752012 2.456241 1.412418 3.744392 2.631282 2.865800 0.000000 9.533682 7.822777 7.518358 2.651693 3.772652 3.689945 1.405231 2.461583 5.128125 5.027696 0.000000 9.073097 7.989945 6.832650 3.760100 3.746034 2.627678 2.467331 1.412932 5.034281 3.337927 2.859076 0.000000 3.647582 3.037916 1.422002 3.890174 2.424760 2.826574 4.751455 4.278415 1.422811 2.463777 6.155379 5.425527 0.000000 4.638027 4.435320 2.426530 4.315452 2.806073 2.432454 4.735722 3.860181 2.470177 1.408711 6.106552 4.724080 1.424258 0.000000 10.527343 8.986886 8.405577 3.902854 4.755853 4.272263 2.433363 2.819482 6.156488 5.421733 1.418509 2.460871 6.996175 6.679583 0.000000 10.320942 9.056874 8.107631 4.328627 4.743002 3.861049 2.819610 2.434249 6.115449 4.729371 2.461955 1.414570 6.687497 6.096361 1.417233 0.000000 1.410005 1.256845 1.385039 5.591184 4.441221 5.251883 6.810254 6.637309 3.044540 4.974757 8.161121 7.879027 2.523115 3.755588 9.196835 9.071430 0.000000 1.490672 2.767435 3.632802 7.882598 6.848160 7.700117 9.187279 9.081283 5.445419 7.356042 10.505015 10.326953 4.942185 6.054760 11.597721 11.515485 2.448412 0.000000 2.419655 4.259828 4.665539 9.290735 8.164890 8.885413 10.536179 10.312456 6.770374 8.365106 11.882927 11.491646 6.066294 6.993026 12.918784 12.739407 3.725956 1.525520 0.000000 7.125378 5.179980 5.425940 1.107666 2.191650 3.180478 2.195384 3.185128 3.000491 4.443833 3.024536 4.454895 4.312433 4.886896 4.332980 4.904945 5.729813 7.904779 9.346382 0.000000 7.125453 5.180026 5.425933 1.107666 2.191648 3.180476 2.195386 3.185128 3.000488 4.443829 3.024538 4.454896 4.312428 4.886891 4.332982 4.904946 5.729781 7.904949 9.346578 1.774618 0.000000 4.162590 2.237159 2.742206 2.943642 2.188516 3.471913 4.325751 4.546232 1.092313 3.957980 5.586101 5.933498 2.180942 3.456173 6.759044 6.901716 2.753601 4.946527 6.380830 3.056923 3.056915 0.000000 6.801214 6.479697 4.597446 4.606006 3.458373 2.189707 4.288973 2.959603 3.961166 1.095434 5.419060 3.184842 3.452615 2.171416 5.535142 4.592560 5.909674 8.225918 9.130321 5.317371 5.317367 5.053272 0.000000 9.933902 8.041339 8.047506 2.948212 4.325580 4.535843 2.180916 3.460660 5.575873 5.923956 1.096309 3.955356 6.750328 6.888582 2.185207 3.454211 8.533547 10.784513 12.217249 3.071674 3.071677 5.840332 6.412516 0.000000 9.137910 8.324619 6.880841 4.608228 4.282644 2.950361 3.466529 2.188895 5.420655 3.178578 3.955101 1.096042 5.532559 4.580156 3.453022 2.182178 8.049380 10.474121 11.534828 5.321966 5.321965 6.415231 2.673111 5.051365 0.000000 4.580640 4.923559 2.626886 5.411939 3.903487 3.428594 5.771398 4.786178 3.458961 2.173208 7.118398 5.473164 2.183696 1.097491 7.591293 6.879476 4.009456 6.062585 6.784668 5.968362 5.968355 4.354332 2.496403 7.940058 5.140157 0.000000 11.577265 9.967668 9.477339 4.819034 5.794489 5.366473 3.427446 3.915222 7.187834 6.511947 2.181497 3.448804 8.073370 7.775357 1.095786 2.178821 10.232297 12.614689 13.957810 5.146977 5.146978 7.731600 6.587232 2.513703 4.351224 8.683118 0.000000 11.245604 10.079810 9.008687 5.423505 5.776688 4.785924 3.915509 3.429538 7.126654 5.478424 3.450239 2.177267 7.598733 6.879025 2.177750 1.095971 10.033835 12.482099 13.664870 5.985165 5.985165 7.951794 5.153151 4.352783 2.509577 7.565377 2.500632 0.000000 2.279950 3.220797 1.022316 5.971232 4.521989 4.767247 6.834834 6.240758 3.391647 3.968135 8.240040 7.244338 2.097407 2.561895 9.020254 8.583623 2.036655 3.769318 4.493582 6.318531 6.318537 3.751829 4.648843 8.847549 7.141967 2.312044 10.107906 9.414133 0.000000 2.118800 2.706543 3.955990 7.781782 6.856519 7.800131 9.134521 9.129939 5.477404 7.574263 10.412151 10.411905 5.147713 6.338153 11.551821 11.549033 2.700027 1.105109 2.198762 7.649443 7.854512 4.870853 8.488057 10.627441 10.624910 6.448919 12.542870 12.539379 4.235330 0.000000 2.118795 2.706571 3.956157 7.782100 6.856844 7.800501 9.134886 9.130330 5.477677 7.574631 10.412523 10.412323 5.147984 6.338476 11.552225 11.549456 2.699955 1.105109 2.198763 7.854616 7.649926 4.871052 8.488444 10.627790 10.625337 6.449223 12.543276 12.539818 4.235505 1.789963 0.000000 3.391624 4.896472 5.647693 10.042804 9.007169 9.816230 11.351343 11.218069 7.604604 9.372776 12.668805 12.436998 7.019984 8.019552 13.759530 13.651579 4.582642 2.164484 1.105256 10.038147 10.038387 7.102749 10.172172 12.934371 12.528444 7.859986 14.778788 14.602152 5.557024 2.545820 2.545813 0.000000 2.675379 4.685468 4.768966 9.541491 8.351951 8.975347 10.725334 10.417539 6.984456 8.361646 12.087999 11.545027 6.169581 6.977163 13.071253 12.822950 4.009392 2.179151 1.103402 9.720072 9.555375 6.692444 9.063473 12.473578 11.526873 6.672566 14.123143 13.716688 4.462751 3.113484 2.547208 1.790644 0.000000 2.675397 4.685460 4.768842 9.541242 8.351696 8.975040 10.725035 10.417210 6.984254 8.361328 12.087689 11.544665 6.169369 6.976886 13.070909 12.822582 4.009452 2.179156 1.103402 9.554968 9.720027 6.692308 9.063128 12.473291 11.526496 6.672290 14.122795 13.716302 4.462602 2.547206 3.113488 1.790644 1.790837 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,15,16,11,12,14,10,4,9,7,5,13,8,6,17,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s1s2s3;s1;s18;s4;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5367074 0.1333113 0.1229572 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= 10440 NPrTT= 53745 LenC2= 8643 LenP2D= 27959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.529686753878 -822.475686796666 0.053999957212 -822.738562598793 -0.262875802127 -822.680129124579 0.058433474214 -822.833176503300 -0.153047378722 -822.872155841212 -0.038979337912 -822.872958739580 -0.000802898368 -822.873144111544 -0.000185371964 -822.873160628516 -0.000016516973 -822.873163372321 -0.000002743804 -822.873162627538 0.000000744783 -822.873163934778 -0.000001307240 -822.873163969457 -0.000000034680 -822.873164010819 -0.000000041361 -822.873164013328 -0.000000002509 -822.873164013460 -0.000000000132 -822.873164013495 -0.000000000035 -822.873164013488 0.000000000007 -822.873164013 18 8.187830334261e+02 -4.451156227133e+03 1.542283358447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907235. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 8.07D+02 2.36D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D+02 2.69D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.98D-01 1.26D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.49D-04 1.69D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.72D-08 2.26D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.73D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.70D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 502 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.871 3.810 183.283 -0.006 0.001 85.704 571.444 7.686 409.111 -0.019 0.002 132.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2169.800S 2017-12-15T02:10:05.000+01:00 -18.80140 -18.75235 -14.04833 -10.05042 -9.95835 -9.95740 -9.91231 -9.91113 -9.90936 -9.90885 -9.90816 -9.90699 -9.90632 -9.90275 -9.90241 -9.90232 -9.90207 -9.89993 -9.89731 -1.01004 -0.92919 -0.87453 -0.80493 -0.76499 -0.72733 -0.70430 -0.68985 -0.67285 -0.65212 -0.62431 -0.59994 -0.56824 -0.54686 -0.53886 -0.52060 -0.51168 -0.49287 -0.46549 -0.46056 -0.43776 -0.42700 -0.41305 -0.39921 -0.39433 -0.39270 -0.38853 -0.38700 -0.38060 -0.36470 -0.35924 -0.35743 -0.35093 -0.33846 -0.32752 -0.32180 -0.31569 -0.31097 -0.30853 -0.29348 -0.28993 -0.27980 -0.25242 -0.23089 -0.23059 -0.22569 -0.21650 -0.18049 -0.06038 -0.04343 -0.02664 -0.01698 0.01869 0.04927 0.06305 0.08250 0.08711 0.08800 0.09742 0.10587 0.11147 0.12722 0.12888 0.13252 0.13955 0.14075 0.15185 0.15776 0.16197 0.16373 0.17623 0.18328 0.18830 0.19156 0.19778 0.20723 0.21470 0.22294 0.22352 0.22716 0.24264 0.24425 0.25386 0.25944 0.26471 0.26899 0.27103 0.28205 0.28836 0.28873 0.29965 0.30094 0.30245 0.31488 0.31590 0.31790 0.32537 0.33603 0.34142 0.35607 0.35984 0.36240 0.36814 0.37718 0.37878 0.38504 0.39389 0.39775 0.40121 0.41219 0.41298 0.42065 0.43031 0.44340 0.44351 0.44624 0.45061 0.45710 0.47759 0.48247 0.49327 0.51784 0.51901 0.52503 0.53420 0.53633 0.55322 0.56698 0.59575 0.59948 0.60130 0.61468 0.63004 0.64760 0.65519 0.69940 0.70969 0.73077 0.73119 0.73810 0.76332 0.77675 0.78991 0.81491 0.82387 0.83212 0.85668 0.86355 0.88819 0.91252 0.92987 0.93074 0.94758 0.95883 0.96901 0.97161 1.00320 1.01196 1.01617 1.01978 1.06295 1.07777 1.07871 1.10262 1.12768 1.14740 1.15016 1.15962 1.19363 1.20640 1.21498 1.22827 1.25322 1.27409 1.31633 1.37941 1.41717 1.44875 1.46375 1.48427 1.68033 1.72302 22.27498 22.38269 22.45475 22.49163 22.53594 22.57998 22.59672 22.61571 22.62284 22.65087 22.67457 22.71141 22.73609 22.75121 22.79491 22.82319 31.49262 41.51276 41.53690 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 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 -0.313917 -0.274417 -0.470267 -0.698013 0.327218 0.183103 0.272752 0.187064 -0.581174 -0.384739 -0.422507 -0.397868 0.512202 -0.486809 -0.239041 -0.234600 0.256299 -0.213472 -0.673597 0.247478 0.247477 0.310799 0.239456 0.240712 0.235977 0.223155 0.224364 0.224038 0.329806 0.228511 0.228508 0.212951 0.229275 0.229275 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 O O N C C C C C C C C C C C C C C C C -0.313917 -0.274417 -0.140461 -0.203058 0.327218 0.183103 0.272752 0.187064 -0.270375 -0.145283 -0.181795 -0.161891 0.512202 -0.263654 -0.014677 -0.010562 0.256299 0.243547 -0.002096 0.00000 6.27091045e-01 5.67402019e-01 1.21675077e-04 3.51871059e+02 3.81020829e+00 1.83282677e+02 -5.92771015e-03 1.15807208e-03 8.57035635e+01 -8.5991 -5.4229 -0.0008 0.0004 0.0011 0.8518 27.4496 42.1815 63.4092 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 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|A|A|A 27.3648 42.1516 63.4057 65.3490 83.7549 127.5594 144.6856 154.4344 187.7100 225.2587 238.9718 248.7683 290.5154 346.0922 348.4709 361.4560 422.3018 436.2847 445.6532 500.9221 507.9696 546.3724 592.7671 605.6089 638.0524 643.0140 699.4427 702.1921 707.9266 730.8011 741.4239 758.1204 776.2097 801.1626 820.7619 824.9410 851.1880 868.7788 904.9507 939.9169 941.2050 944.6131 973.0706 980.5620 984.2049 996.2809 1025.1673 1043.5556 1097.0967 1110.9505 1131.0075 1131.3462 1139.3639 1145.1315 1167.9474 1174.7167 1187.8339 1202.0294 1230.4617 1249.8232 1276.4430 1297.0018 1310.7538 1356.2976 1377.8430 1388.7530 1400.0168 1426.4889 1443.8502 1458.7122 1459.7351 1463.1594 1476.4360 1489.1269 1496.5123 1513.6452 1590.7474 1596.7961 1621.5476 1631.0206 1660.6982 2983.6584 2996.2412 3008.3119 3027.9023 3066.6490 3093.1755 3107.5154 3115.3343 3120.0675 3127.0861 3140.7527 3144.9295 3160.2281 3175.4368 3542.1575 3.7276 2.8245 6.0566 4.4359 3.3127 3.6615 3.8196 4.6973 5.7092 4.2551 2.1328 1.2510 5.7800 6.3623 4.4760 3.7749 2.7056 2.9049 5.7597 4.0031 3.2443 6.0376 2.9488 6.8012 6.4713 1.3317 4.9647 6.8678 2.9832 5.2785 1.6333 5.1533 2.1307 1.0945 4.5506 1.5718 3.7407 1.3658 1.5389 4.2778 1.4013 1.4117 1.8421 3.5992 1.3438 5.7950 2.1264 3.3741 2.0840 2.2227 1.9841 1.1522 1.4584 1.8419 1.1643 1.9561 1.7797 1.8678 1.7548 1.1331 1.8946 1.5176 2.3750 1.4337 4.6379 3.9569 1.2715 1.1547 2.8328 3.6048 2.8726 1.0404 1.0605 1.1298 3.5681 2.0353 6.7446 5.8476 7.2261 6.9369 8.5347 1.0609 1.0357 1.0580 1.0992 1.1070 1.0985 1.1026 1.0879 1.0853 1.0895 1.0947 1.0961 1.1003 1.0931 1.0760 0.0016 0.0030 0.0143 0.0112 0.0137 0.0351 0.0471 0.0660 0.1185 0.1272 0.0718 0.0456 0.2874 0.4490 0.3202 0.2906 0.2843 0.3258 0.6740 0.5918 0.4932 1.0619 0.6105 1.4697 1.5522 0.3244 1.4310 1.9952 0.8809 1.6610 0.5290 1.7451 0.7564 0.4139 1.8061 0.6302 1.5968 0.6074 0.7425 2.2267 0.7314 0.7422 1.0277 2.0390 0.7669 3.3890 1.3167 2.1649 1.4778 1.6163 1.4953 0.8689 1.1155 1.4230 0.9358 1.5904 1.4795 1.5900 1.5654 1.0428 1.8187 1.5041 2.4041 1.5539 5.1877 4.4963 1.4684 1.3844 3.4794 4.5193 3.6064 1.3123 1.3621 1.4761 4.7081 2.7474 10.0556 8.7847 11.1947 10.8727 13.8682 5.5646 5.4784 5.6413 5.9376 6.1335 6.1926 6.2731 6.2210 6.2247 6.2770 6.3620 6.3875 6.4742 6.4943 7.9542 0.4793 0.0402 4.4141 0.6138 1.0427 3.8189 2.2667 4.3041 1.7534 0.5812 10.5576 1.1857 10.4400 3.2750 0.7519 7.9540 14.2136 0.0490 5.5038 0.0634 1.6435 0.4781 6.7021 3.6595 6.3083 36.8555 45.3907 8.1450 2.7014 6.1309 53.8200 0.0565 62.4162 3.9460 0.9928 46.2877 1.7976 0.1005 6.9653 43.8360 4.3628 0.1314 21.3207 68.8398 0.8840 15.0866 10.8329 277.0485 6.0855 27.8890 3.7649 0.0103 4.8527 308.3653 12.0512 289.1350 13.5118 4.6048 12.3839 0.0300 1.3066 32.8055 10.1209 35.2231 28.4682 45.6850 27.5357 16.5111 14.5310 127.9351 34.8899 12.0177 22.3686 56.6015 109.6916 476.0376 2.6067 104.8861 1.0970 67.1334 240.4213 11.7907 25.3440 26.3940 7.0697 9.5480 32.0651 46.4003 23.3206 3.2469 2.9130 23.5688 25.9718 43.5558 3.1171 34.3699 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 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.34 -0.04 0.01 0.07 0.04 -0.01 0.07 0.00 0.00 0.13 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 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