Gaussian 09 GINC-KIMIK2123 CBGUSER 000077917 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29809.inp" -scrdir="/scratch/" chk=000077917.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000077917 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 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 3 7 19 15 18 4 6 5 9 7 11 8 12 13 10 14 10 20 15 16 21 22 23 24 17 25 18 26 27 17 28 29 30 1.3753 1.3747 1.01 1.352 1.349 1.3929 1.4005 1.4311 1.4106 1.395 1.4108 1.4057 1.4974 1.3996 1.4088 1.3994 1.4085 1.0876 1.3961 1.3993 1.0864 1.0953 1.0954 1.0934 1.3974 1.0849 1.3865 1.0849 1.0868 1.3928 1.0868 1.087 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 15 1 1 4 3 3 5 4 4 7 3 3 8 1 1 5 6 6 10 4 4 10 8 8 9 5 5 16 6 6 6 22 22 23 7 7 17 8 8 18 2 2 10 11 11 17 13 13 16 2 2 14 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 18 4 6 6 5 9 9 7 11 11 8 12 12 5 13 13 10 14 14 10 20 20 9 15 15 16 21 21 22 23 24 23 24 24 17 25 25 18 26 26 10 27 27 17 28 28 16 29 29 14 30 30 110.8237 125.2321 123.9442 116.327 107.2267 129.9179 122.8554 107.4163 118.5575 134.0262 107.3476 134.0952 118.5572 118.2973 120.1669 121.5357 107.1858 130.0591 122.7552 120.0481 121.111 118.8409 119.7349 119.7798 120.4854 120.5068 117.4402 122.053 119.356 120.7724 119.8716 110.3948 110.4005 113.0668 109.3437 106.745 106.728 117.6178 121.436 120.9462 118.6537 122.982 118.3643 124.6091 114.1953 121.1956 120.7299 119.5413 119.7288 120.9839 119.4277 119.5883 124.1291 115.1678 120.7031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 19 3 3 19 19 18 18 15 15 1 1 6 6 1 1 4 4 3 3 9 9 3 3 5 5 4 4 11 11 4 4 7 7 3 3 12 12 3 3 3 8 8 8 1 1 5 5 6 6 14 14 6 6 10 10 4 4 20 20 8 8 9 9 5 5 21 21 7 7 25 25 8 8 26 26 11 11 28 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 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 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 3 7 7 7 7 15 15 18 18 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 4 6 4 6 5 13 5 13 10 27 14 30 5 9 5 9 8 12 8 12 7 11 7 11 10 20 10 20 1 13 1 13 16 21 16 21 10 14 10 14 22 23 24 22 23 24 17 25 17 25 9 15 9 15 18 26 18 26 8 15 8 15 2 27 2 27 17 28 17 28 16 29 16 29 2 30 2 30 13 29 13 29 -0.0099 -179.9914 179.9874 0.006 -0.0021 -179.9918 -179.9995 0.0108 -0.0043 179.9968 0.0092 -179.9972 0.0176 -179.9782 -179.9993 0.0049 179.9694 -0.0081 -0.0095 -179.987 -0.019 179.9861 179.9759 -0.0191 0.0047 179.9939 -179.9897 -0.0005 0.0129 -179.9964 -179.9912 -0.0005 179.9948 -0.0063 0.0003 179.9992 0.0045 -179.9861 179.9817 -0.0089 119.4494 -119.5326 -0.0505 -60.5273 60.4906 179.9728 179.9892 -0.0062 0.0008 -179.9945 0.0048 -179.9813 179.9955 0.0094 179.9855 -0.0118 -0.0052 179.9975 -0.0094 179.976 -179.9986 -0.0132 -0.0048 179.994 -179.9907 0.0081 -0.0004 179.9971 -179.9994 -0.0018 -0.0009 -179.9925 179.9945 0.0029 -0.0045 -179.9978 179.9929 -0.0005 0.0007 179.9923 -179.9968 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7951 LenP2D= 26774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00801 0.01530 0.01873 0.01939 0.01962 0.01976 0.01996 0.02017 0.02022 0.02030 0.02036 0.02043 0.02050 0.02080 0.02081 0.02098 0.02108 0.02134 0.02142 0.02158 0.02177 0.02192 0.02198 0.02294 0.02316 0.07051 0.07169 0.13094 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16142 0.16358 0.21754 0.22032 0.22602 0.23167 0.23695 0.24072 0.24624 0.24709 0.24935 0.25001 0.25071 0.26252 0.32837 0.34201 0.34220 0.34464 0.34804 0.35100 0.35170 0.35195 0.35242 0.35346 0.35408 0.35462 0.36270 0.38386 0.39988 0.40833 0.41154 0.41370 0.42795 0.43642 0.44301 0.44707 0.44935 0.45632 0.45967 0.46144 0.46682 0.47547 0.47937 0.48237 0.49465 0.50202 0.54193 RFO step: Lambda=-2.49982177D-06. 1 2 0.00033547 0.00000020 0.00000017 0.00000003 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 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 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 2.65825 2.66109 1.92121 2.54442 2.62198 2.75229 2.64979 2.76301 2.63563 2.71343 2.66927 2.71813 2.86707 2.66297 2.75556 2.71546 2.69856 2.07112 2.71548 2.66909 2.07057 2.09086 2.09085 2.08562 2.67129 2.06999 2.63760 2.06826 2.07588 2.68733 2.06947 2.07066 2.07033 1.92039 2.18510 2.17769 2.03485 1.87700 2.25189 2.15430 1.86711 2.09015 2.32593 1.86673 2.33120 2.08526 2.03244 2.13521 2.11554 1.89355 2.25997 2.12967 2.10803 2.14535 2.02980 2.07635 2.12025 2.08659 2.10510 2.05960 2.11849 2.07675 2.10660 2.09984 1.94548 1.94546 1.96102 1.86934 1.86878 1.86875 2.05037 2.12424 2.10858 2.09991 2.10234 2.08094 2.17918 2.02753 2.07648 2.10657 2.09194 2.08468 2.11776 2.08214 2.08329 2.16304 2.01109 2.10905 -0.00002 3.14159 3.14152 -0.00005 0.00000 -3.14158 -3.14155 0.00006 0.00000 3.14159 0.00000 3.14157 0.00004 -3.14156 -3.14157 0.00001 3.14153 -0.00003 -0.00004 3.14159 -0.00004 3.14156 3.14157 -0.00002 0.00002 -3.14158 -3.14159 -0.00001 0.00003 -3.14158 -3.14157 0.00001 3.14158 0.00000 -0.00001 -3.14158 0.00003 -3.14155 -3.14159 0.00001 2.09713 -2.09827 -0.00060 -1.04443 1.04335 3.14103 3.14157 -0.00001 -0.00001 -3.14159 0.00000 3.14158 3.14158 -0.00002 -3.14158 0.00002 0.00003 -3.14156 -0.00002 3.14158 3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00011 -0.00025 -0.00007 -0.00036 0.00058 -0.00026 0.00023 -0.00016 0.00022 -0.00023 0.00009 -0.00004 0.00003 0.00011 -0.00054 0.00013 -0.00001 -0.00004 0.00017 0.00003 -0.00005 -0.00006 -0.00006 -0.00008 -0.00004 -0.00005 -0.00024 -0.00005 0.00000 -0.00006 -0.00005 -0.00001 -0.00008 0.00006 -0.00005 -0.00001 -0.00007 -0.00005 0.00002 0.00003 0.00000 -0.00015 0.00015 0.00004 -0.00008 0.00004 0.00000 -0.00005 0.00005 -0.00005 0.00006 -0.00001 -0.00001 -0.00011 0.00012 0.00001 0.00002 -0.00003 0.00012 0.00002 -0.00014 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00011 0.00005 -0.00006 -0.00006 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00008 -0.00014 0.00022 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 -0.00002 0.00002 0.00000 -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 0.00002 -0.00005 0.00004 -0.00040 0.00062 0.00023 -0.00036 -0.00004 -0.00018 -0.00013 -0.00012 0.00013 -0.00014 -0.00021 -0.00020 0.00019 0.00008 0.00002 0.00015 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00004 -0.00055 0.00003 0.00010 -0.00009 -0.00004 -0.00004 -0.00008 -0.00009 -0.00007 0.00016 -0.00009 0.00005 -0.00014 0.00009 -0.00012 0.00001 0.00012 0.00007 -0.00021 0.00015 -0.00011 0.00027 -0.00016 0.00010 -0.00002 -0.00008 0.00006 0.00012 -0.00019 -0.00010 0.00047 -0.00037 0.00005 0.00002 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00002 -0.00015 0.00009 0.00009 -0.00002 0.00006 -0.00005 0.00030 -0.00049 0.00019 0.00013 0.00063 -0.00077 -0.00011 0.00018 -0.00006 0.00009 0.00002 -0.00011 -0.00017 -0.00016 0.00033 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00000 0.00012 -0.00011 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00046 -0.00018 -0.00060 0.00099 -0.00052 0.00072 -0.00030 0.00058 -0.00044 0.00025 -0.00014 0.00016 0.00038 -0.00128 0.00028 -0.00003 -0.00011 0.00041 0.00014 -0.00013 -0.00016 -0.00016 -0.00018 -0.00011 -0.00011 -0.00026 -0.00012 -0.00003 -0.00006 -0.00011 0.00000 -0.00020 0.00036 -0.00027 -0.00009 -0.00019 -0.00028 0.00008 0.00020 0.00006 -0.00055 0.00050 0.00018 -0.00026 0.00008 -0.00003 -0.00022 0.00025 -0.00031 0.00033 -0.00002 -0.00013 -0.00028 0.00042 0.00007 -0.00001 -0.00005 0.00044 -0.00008 -0.00036 -0.00014 0.00000 0.00014 -0.00007 -0.00006 0.00056 0.00054 -0.00050 -0.00050 0.00003 0.00024 -0.00027 -0.00021 0.00016 0.00005 0.00019 -0.00036 0.00017 0.00010 -0.00013 0.00003 -0.00006 -0.00020 0.00026 -0.00013 -0.00107 0.00121 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 0.00007 0.00004 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00003 -0.00005 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 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-0.00032 0.00009 -0.00033 0.00024 0.00033 0.00027 -0.00060 -0.00001 0.00005 -0.00004 0.00002 -0.00017 0.00015 -0.00031 -0.00123 0.00154 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00016 0.00021 0.00003 -0.00018 0.00019 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 2.65811 2.66058 1.92107 2.54343 2.62359 2.75200 2.65015 2.76268 2.63603 2.71286 2.66941 2.71813 2.86709 2.66314 2.75408 2.71593 2.69860 2.07102 2.71604 2.66919 2.07044 2.09069 2.09068 2.08539 2.67125 2.06985 2.63680 2.06817 2.07596 2.68718 2.06932 2.07061 2.07005 1.92066 2.18476 2.17777 2.03456 1.87676 2.25182 2.15460 1.86704 2.08960 2.32654 1.86697 2.33072 2.08549 2.03230 2.13526 2.11563 1.89334 2.26027 2.12957 2.10796 2.14519 2.03003 2.07631 2.12071 2.08616 2.10560 2.05953 2.11806 2.07658 2.10664 2.09997 1.94539 1.94537 1.96160 1.86973 1.86837 1.86835 2.05038 2.12454 2.10826 2.10000 2.10201 2.08118 2.17951 2.02779 2.07588 2.10656 2.09198 2.08464 2.11779 2.08196 2.08344 2.16273 2.00986 2.11059 0.00000 3.14158 3.14155 -0.00006 0.00001 3.14159 -3.14154 0.00004 0.00001 -3.14158 -0.00001 3.14158 -0.00001 3.14159 -3.14159 0.00001 3.14158 0.00000 -0.00003 3.14157 0.00002 -3.14159 -3.14159 -0.00001 0.00001 3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14158 0.00003 -3.14155 -3.14157 0.00003 2.09697 -2.09806 -0.00057 -1.04461 1.04354 3.14103 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14158 3.14157 -0.00002 -3.14159 0.00002 0.00001 -3.14156 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00002 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000094 0.001905 0.000335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.204838e-06 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 3 7 19 15 18 4 6 5 9 7 11 8 12 13 10 14 10 20 15 16 21 22 23 24 17 25 18 26 27 17 28 29 30 1.4067 1.4082 1.0167 1.3464 1.3875 1.4565 1.4022 1.4621 1.3947 1.4359 1.4125 1.4384 1.5172 1.4092 1.4582 1.437 1.428 1.096 1.437 1.4124 1.0957 1.1064 1.1064 1.1037 1.4136 1.0954 1.3958 1.0945 1.0985 1.4221 1.0951 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 7 15 1 1 4 3 3 5 4 4 7 3 3 8 1 1 5 6 6 10 4 4 10 8 8 9 5 5 16 6 6 6 22 22 23 7 7 17 8 8 18 2 2 10 11 11 17 13 13 16 2 2 14 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 18 4 6 6 5 9 9 7 11 11 8 12 12 5 13 13 10 14 14 10 20 20 9 15 15 16 21 21 22 23 24 23 24 24 17 25 25 18 26 26 10 27 27 17 28 28 16 29 29 14 30 30 110.0303 125.1971 124.7726 116.5882 107.5439 129.0236 123.4325 106.9777 119.7566 133.2657 106.9556 133.5679 119.4765 116.4501 122.3386 121.2114 108.4924 129.4867 122.0209 120.7814 122.9195 116.2991 118.9658 121.4817 119.5525 120.6136 118.0061 121.3803 118.9889 120.6991 120.312 111.4679 111.4667 112.358 107.1055 107.0734 107.0717 117.4773 121.7101 120.8126 120.3158 120.4554 119.2289 124.8579 116.1687 118.9735 120.6976 119.8591 119.4433 121.3389 119.2976 119.3635 123.933 115.2271 120.8399 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 7 7 19 19 3 3 19 19 18 18 15 15 1 1 6 6 1 1 4 4 3 3 9 9 3 3 5 5 4 4 11 11 4 4 7 7 3 3 12 12 3 3 3 8 8 8 1 1 5 5 6 6 14 14 6 6 10 10 4 4 20 20 8 8 9 9 5 5 21 21 7 7 25 25 8 8 26 26 11 11 28 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 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 13 13 13 13 14 14 14 14 16 16 16 3 3 3 3 7 7 7 7 15 15 18 18 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 4 6 4 6 5 13 5 13 10 27 14 30 5 9 5 9 8 12 8 12 7 11 7 11 10 20 10 20 1 13 1 13 16 21 16 21 10 14 10 14 22 23 24 22 23 24 17 25 17 25 9 15 9 15 18 26 18 26 8 15 8 15 2 27 2 27 17 28 17 28 16 29 16 29 2 30 2 30 13 29 13 -0.0014 179.9998 179.996 -0.0028 -0.0001 180.0006 -179.9976 0.0032 0.0 -180.0002 0.0 179.9989 0.0024 180.0016 -179.9987 0.0005 179.9966 -0.0017 -0.002 179.9997 -0.0025 -180.002 -180.0015 -0.0011 0.0013 180.0007 -179.9998 -0.0003 0.0016 180.0009 180.0013 0.0006 -180.0008 0.0 -0.0004 180.0004 0.0019 -179.9975 -179.9998 0.0008 120.1566 -120.2222 -0.0342 -59.8416 59.7796 179.9676 -180.0014 -0.0007 -0.0005 180.0002 -0.0002 179.9992 179.9992 -0.0014 -179.9991 0.0011 0.0015 -179.9983 -0.0014 179.9993 179.9991 -0.0002 0.0007 -179.9991 -179.9999 0.0003 0.0001 180.0004 -180.0007 -0.0004 0.0002 -180.0 -180.0005 -0.0007 -0.0008 180.0004 179.999 0.0001 0.0 -179.9998 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411372 0.000000 1.375311 5.037041 0.000000 2.228488 4.871408 1.392857 0.000000 2.229124 6.258728 2.276296 1.431148 0.000000 2.514910 4.222242 1.400487 2.453157 3.622625 0.000000 1.374725 7.057597 2.263978 2.276970 1.394952 3.632850 0.000000 3.735548 2.816579 2.409088 2.823304 4.225878 1.405668 4.630904 0.000000 3.555106 3.714417 2.410039 1.410592 2.616102 2.827662 3.673805 2.446044 0.000000 4.132348 2.433349 2.775023 2.438121 3.834759 2.437993 4.644108 1.408802 1.408480 0.000000 3.555765 7.100152 3.673320 2.616933 1.410769 4.984086 2.411984 5.424545 3.393181 4.770682 0.000000 3.044919 5.167861 2.512182 3.812388 4.767528 1.497360 4.389045 2.533718 4.324720 3.821673 6.174865 0.000000 2.514977 8.448517 3.632571 3.621866 2.453007 4.963181 1.399555 6.021507 4.982962 6.027056 2.827263 5.536204 0.000000 4.946973 2.416778 3.702693 4.222432 5.623579 2.442767 5.960980 1.399424 3.712682 2.417673 6.818598 2.912959 7.335130 0.000000 5.528131 1.352005 4.170365 3.730434 5.056505 3.691411 5.986431 2.397199 2.453583 1.396107 5.801077 4.930541 7.351019 2.727245 0.000000 4.119912 8.474010 4.630619 3.823040 2.425701 6.014879 2.763618 6.642046 4.759890 6.111376 1.399344 7.033191 2.428308 8.041309 7.187638 0.000000 3.720632 9.060855 4.612365 4.205454 2.802855 6.003965 2.392661 6.888473 5.403245 6.633534 2.426926 6.763784 1.397423 8.259889 7.853212 1.392815 0.000000 6.127117 1.348996 4.804149 5.019167 6.450261 3.693831 7.003575 2.396128 4.152125 2.743886 7.493932 4.299302 8.400242 1.386464 2.294655 8.806020 9.197889 0.000000 1.009987 7.017048 2.124667 3.203847 3.199648 2.867485 2.111996 4.233633 4.472836 4.875433 4.465238 2.872636 2.848979 5.277537 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1.438373 4.673752 0.000000 3.623786 3.755548 2.466344 1.394716 2.622665 2.921506 3.708782 2.507253 0.000000 4.193527 2.467685 2.809186 2.431778 3.859166 2.518325 4.686136 1.458179 1.428014 0.000000 3.636481 7.136615 3.744873 2.641941 1.412519 5.060084 2.460288 5.475511 3.391574 4.788926 0.000000 3.105247 5.293653 2.558130 3.915898 4.884916 1.517186 4.478048 2.575358 4.438678 3.915361 6.293695 0.000000 2.548050 8.535881 3.683268 3.678973 2.488641 5.011939 1.409185 6.074314 5.021086 6.076484 2.878341 5.632991 0.000000 5.044085 2.456706 3.761302 4.279548 5.712293 2.525928 6.057769 1.436961 3.781569 2.459240 6.899168 3.006893 7.444383 0.000000 5.630157 1.346449 4.245086 3.757691 5.109426 3.808363 6.065622 2.481733 2.498229 1.436972 5.838973 5.056481 7.435654 2.769657 0.000000 4.193665 8.525575 4.703434 3.860812 2.433915 6.090708 2.803627 6.700726 4.771196 6.142282 1.412424 7.155450 2.472158 8.136882 7.239610 0.000000 3.771348 9.135231 4.674601 4.255085 2.822996 6.066541 2.412933 6.946790 5.430837 6.677290 2.463335 6.873670 1.413588 8.366819 7.926253 1.422076 0.000000 6.228894 1.387494 4.869691 5.067871 6.529858 3.790030 7.098272 2.457187 4.216738 2.789427 7.562152 4.402545 8.505554 1.395760 2.326021 8.889403 9.297188 0.000000 1.016661 7.134522 2.158932 3.292319 3.285817 2.887167 2.156293 4.279791 4.552346 4.949114 4.555291 2.931293 2.895141 5.389121 6.377508 4.935372 4.266965 6.677191 0.000000 4.487554 4.076295 3.474426 2.177833 2.972029 4.017388 4.286343 3.496729 1.095987 2.187299 3.275914 5.534574 5.460666 4.645865 2.730552 4.685803 5.598918 4.830543 5.465630 0.000000 4.493521 6.861026 4.315276 2.981927 2.185419 5.499153 3.461177 5.640326 3.271785 4.696526 1.095699 6.861349 3.974006 7.008225 5.521649 2.181206 3.456443 7.478040 5.465330 2.806138 0.000000 3.865669 5.339584 3.290904 4.563810 5.579921 2.180542 5.210994 2.901081 4.953428 4.278559 6.969628 1.106434 6.348711 2.996617 5.271706 7.851908 7.583024 4.330131 3.661113 6.028365 7.496980 0.000000 3.866336 5.338893 3.291253 4.564058 5.580370 2.180523 5.211650 2.900652 4.953408 4.278262 6.970066 1.106428 6.349478 2.995800 5.271224 7.852481 7.583734 4.329296 3.661937 6.028337 7.497298 1.780035 0.000000 2.692095 6.321015 2.692084 4.147707 4.816307 2.189482 4.096925 3.501654 4.961443 4.707563 6.217362 1.103663 5.059937 4.096770 5.962645 6.884033 6.394195 5.490358 2.188048 6.040728 6.933912 1.777443 1.777420 0.000000 2.884578 9.255181 4.218447 4.518920 3.487350 5.418353 2.192807 6.630405 5.901586 6.831477 3.973717 5.759098 1.095394 7.927729 8.233275 3.465992 2.187335 9.087099 2.840553 6.440092 5.069363 6.450125 6.450985 5.006168 0.000000 5.283968 3.428129 4.168036 4.972107 6.336946 2.785945 6.459651 2.203870 4.696653 3.467497 7.613749 2.666865 7.793581 1.094474 3.862449 8.769083 8.842637 2.153577 5.426285 5.633069 7.837169 2.465024 2.464030 3.757247 8.139897 0.000000 6.220322 2.079483 4.898917 4.111000 5.294918 4.701669 6.433364 3.478249 2.724937 2.191098 5.769671 6.041788 7.737580 3.867943 1.098511 7.180939 8.040171 3.312095 7.057848 2.496427 5.255700 6.293256 6.292842 6.887068 8.626072 4.960188 0.000000 5.287886 9.259664 5.746980 4.793830 3.428814 7.119375 3.898577 7.638224 5.542279 6.953684 2.175864 8.228489 3.454892 9.067049 7.940059 1.095114 2.180052 9.733639 6.025297 5.273858 2.510657 8.915192 8.915747 7.977254 4.358660 9.751400 7.752162 0.000000 4.697167 10.230974 5.706560 5.348914 3.918602 7.084144 3.409617 8.016106 6.522899 7.772720 3.448377 7.796320 2.171363 9.428547 9.019515 2.179704 1.095745 10.382284 5.050873 6.657173 4.351276 8.497691 8.498457 7.226955 2.510927 9.868522 9.114945 2.497690 0.000000 7.191663 2.102659 5.866597 6.148763 7.610727 4.692315 8.128957 3.457502 5.310800 3.884173 8.656963 5.060912 9.531424 2.171690 3.294820 9.980217 10.362537 1.095572 7.560788 5.895921 8.568294 4.855538 4.854605 6.164568 10.068719 2.491867 4.174368 10.828932 11.443389 0.000000 1.0973327 0.2561658 0.2079562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7915 LenP2D= 26571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.212083889847 -725.292759968233 -0.080676078386 -725.399588665018 -0.106828696785 -725.061197166351 0.338391498667 -725.409340106246 -0.348142939894 -725.447924580196 -0.038584473951 -725.448321499629 -0.000396919432 -725.448367533560 -0.000046033931 -725.448370017528 -0.000002483968 -725.448309120434 0.000060897094 -725.448308388916 0.000000731518 -725.448309465932 -0.000001077016 -725.448309486294 -0.000000020362 -725.448309510770 -0.000000024476 -725.448309513188 -0.000000002418 -725.448309513277 -0.000000000089 -725.448309513275 0.000000000003 -725.448309513280 -0.000000000005 -725.448309513 18 7.230678098800e+02 -4.045444343630e+03 1.417012880171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39855791e+00 -1.46217791e+00 1.96957796e-05 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 7 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 0.002264150 -0.038726215 0.000000882 0.008169747 0.029218211 -0.000003196 -0.027169400 -0.026214107 0.000021987 -0.024843883 0.051959846 -0.000029314 0.014291049 0.037483609 0.000011839 0.022939195 -0.015310577 0.000006012 0.017312263 -0.010903124 -0.000011696 0.010644327 -0.024396969 -0.000010837 0.025338348 0.000458387 -0.000001442 0.014945455 0.014475222 0.000004128 -0.007777523 0.003277547 0.000002344 -0.000404916 -0.002375566 -0.000030142 -0.000328513 -0.007840922 0.000002032 -0.023904910 -0.002958470 -0.000000349 -0.028695349 0.019696537 0.000003979 -0.002119003 0.018611123 -0.000007250 0.011353016 -0.013033730 0.000000354 -0.012459532 -0.021512661 0.000005200 -0.000421975 -0.006306902 0.000000000 -0.000986208 0.006048272 -0.000000277 -0.002652131 0.005937581 -0.000002247 -0.005660540 -0.004589506 0.003495264 -0.005667416 -0.004571989 -0.003474307 0.005672462 -0.003083063 0.000008162 0.002725458 -0.006684026 0.000003315 0.001207800 -0.005718301 -0.000001248 0.004331290 0.007065617 0.000001481 0.003551403 0.004458898 -0.000000534 0.005777640 -0.001303330 0.000005958 -0.007432304 -0.003161392 -0.000000098 0.051959846 0.013130684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.466030170753 -725.466047862723 -0.000017691970 -725.466045568183 0.000002294540 -725.466048741336 -0.000003173153 -725.466048943481 -0.000000202145 -725.466048952198 -0.000000008717 -725.466048953245 -0.000000001047 -725.466048953464 -0.000000000219 -725.466048953459 0.000000000005 -725.466048953501 -0.000000000042 -725.466048954 10 7.217923522636e+02 -4.007302469901e+03 1.398740040816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 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 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 -14.049612 -13.988988 -9.956545 -9.954919 -9.930978 -9.926109 -9.925812 -9.925659 -9.922458 -9.919634 -9.917781 -9.915853 -9.915174 -9.914253 -9.913938 -9.910358 -9.907999 -9.907313 -0.908099 -0.854911 -0.784499 -0.776289 -0.734121 -0.708740 -0.695823 -0.675443 -0.663932 -0.634714 -0.603203 -0.572721 -0.565508 -0.543323 -0.523781 -0.497161 -0.491510 -0.462076 -0.453689 -0.424220 -0.416438 -0.404936 -0.401816 -0.398122 -0.394232 -0.382295 -0.379208 -0.377491 -0.370522 -0.351692 -0.346348 -0.336557 -0.324078 -0.312344 -0.310886 -0.299537 -0.293542 -0.265403 -0.247071 -0.225755 -0.204825 -0.194466 -0.180434 -0.085679 -0.055640 -0.028390 -0.023600 -0.004437 0.034940 0.053222 0.085809 0.095115 0.099034 0.105748 0.111493 0.117993 0.122974 0.131660 0.134058 0.134201 0.144357 0.152490 0.160981 0.165826 0.168681 0.174849 0.188387 0.198269 0.207210 0.211508 0.216815 0.232374 0.234179 0.251196 0.260449 0.260982 0.261221 0.271530 0.274238 0.280318 0.294943 0.299434 0.300405 0.308840 0.311069 0.317423 0.325811 0.336566 0.340319 0.345078 0.349692 0.356411 0.367936 0.368134 0.371059 0.380133 0.382302 0.391889 0.399778 0.400505 0.406343 0.410794 0.419275 0.420630 0.424223 0.426782 0.444194 0.450331 0.451443 0.478573 0.482538 0.500498 0.504577 0.527423 0.537526 0.553816 0.560663 0.570266 0.586834 0.595588 0.600109 0.606844 0.615257 0.620834 0.637700 0.645212 0.654063 0.673564 0.691005 0.700137 0.714889 0.773417 0.807553 0.816962 0.828466 0.861329 0.876427 0.883373 0.896044 0.905122 0.929741 0.957280 0.961541 0.976641 0.981075 0.992260 1.006895 1.036206 1.063994 1.067637 1.093712 1.107345 1.128562 1.136332 1.169729 1.175905 1.189591 1.211523 1.224480 1.247708 1.269386 1.310609 1.310927 1.377153 1.408592 1.457635 1.495124 1.499553 22.266114 22.440491 22.498346 22.549068 22.570867 22.583392 22.597915 22.624489 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15907 0.83117 0.81752 0.74779 0.96031 0.98941 1.18212 0.14387 0.17982 0.47272 1.15980 0.83031 0.89184 0.74640 1.06153 1.02730 0.82318 0.09520 0.07244 0.29031 1.17435 0.81377 0.75802 0.37043 0.87799 0.89380 0.81134 -0.02763 0.10438 0.21452 1.17429 0.81375 0.74872 0.45554 0.92086 0.90367 0.80378 -0.12330 -0.14299 0.22730 1.17427 0.81381 0.74717 0.44644 0.90556 0.91268 0.81599 -0.11898 -0.10614 0.22887 1.17428 0.81389 0.74178 0.41109 0.90432 0.89347 0.81147 -0.08160 -0.13484 0.22427 1.17435 0.81385 0.76212 0.32511 0.90430 0.87070 0.80921 -0.09982 0.01232 0.20457 1.17435 0.81381 0.75062 0.49319 0.92135 0.90928 0.77304 -0.11904 -0.24872 0.21110 1.17432 0.81392 0.74361 0.62255 0.91656 0.94480 0.76604 0.24543 0.20710 0.24192 1.17432 0.81379 0.74975 0.45710 0.92367 0.90945 0.78481 -0.07998 -0.32146 0.22178 1.17437 0.81403 0.75014 0.55897 0.91915 0.93695 0.75795 0.06771 0.16642 0.23913 1.17417 0.81429 0.72070 0.73157 0.92862 0.87456 0.93102 0.25811 0.15801 0.23238 1.17431 0.81414 0.74382 0.54172 0.90218 0.93548 0.79927 0.04992 0.15653 0.26110 1.17434 0.81399 0.74893 0.55125 0.91458 0.94365 0.76946 -0.02118 0.16308 0.26772 1.17440 0.81399 0.76199 0.56213 0.88071 0.95832 0.74425 0.21676 0.20678 0.22831 1.17439 0.81416 0.75136 0.52811 0.91589 0.92042 0.77351 0.04602 0.07374 0.25677 1.17443 0.81415 0.75617 0.53424 0.93678 0.90705 0.75278 0.12646 -0.03792 0.24670 1.17442 0.81414 0.76362 0.51463 0.96271 0.86087 0.75863 0.18106 0.10994 0.23332 0.49331 0.20385 0.51412 0.24196 0.51564 0.24848 0.50708 0.24732 0.50709 0.24733 0.51514 0.27850 0.51471 0.25084 0.51654 0.24672 0.51770 0.22524 0.51555 0.25853 0.51564 0.25898 0.51710 0.24628 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 N 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 -0.483817 0.001694 0.009044 0.218388 0.180316 0.241882 0.223285 0.321021 -0.676249 0.366761 -0.384812 -0.823451 -0.378469 -0.325806 -0.547633 -0.254372 -0.210840 -0.373311 0.302843 0.243921 0.235877 0.245598 0.245581 0.206363 0.234450 0.236740 0.257067 0.225923 0.225385 0.236622 0.00000 1.39851779e+00 -1.48280681e+00 1.32312269e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5547 -3.7689 0.0003 5.1808 -109.3026 -87.7379 -111.2002 9.1621 -0.0001 -0.0018 -6.5557 15.0090 -8.4533 9.1621 -0.0001 -0.0018 113.2381 -7.9280 -0.0094 31.4427 -62.3026 0.0003 -7.2891 0.3297 -0.0015 -0.0022 -5308.7171 -1233.0083 -128.6460 278.0844 -0.0153 -4.1012 0.0111 -0.0196 0.0217 -1119.9432 -1015.3432 -266.9005 -0.0001 -0.0049 -10.4105 0 -725.466049 3.849E-9 2.142E-4 -4.8740259,11.1588393,-6.2848134,6.8118017,-0.0000597,-0.0013083 C01 [X(C16H12N2)] 1.3985178 -1.4828068 0.0001323 @ 0.000107670 0.000250866 -0.000000429 0.000391958 0.000739586 -0.000000521 0.000259947 0.000231468 0.000003328 0.000415672 -0.000227679 -0.000003480 -0.000085793 -0.000434844 0.000001855 -0.000351444 -0.000044756 0.000001051 -0.000336309 0.000001841 -0.000001960 0.000189062 0.000693049 0.000000046 -0.000246506 0.000173734 0.000000269 0.000132124 -0.000747102 -0.000000918 -0.000030417 0.000189320 0.000001463 -0.000006250 -0.000040941 -0.000000387 0.000116913 -0.000026445 -0.000000802 -0.000218864 0.000060371 -0.000000948 -0.000439969 -0.000026234 -0.000000152 0.000074498 -0.000068221 0.000000025 -0.000007839 0.000046798 0.000000704 0.000008024 -0.000996238 0.000001825 -0.000029303 0.000066468 -0.000000187 -0.000025508 -0.000032603 0.000000136 0.000015195 -0.000048002 -0.000000390 0.000086294 0.000016079 -0.000014008 0.000086588 0.000015616 0.000013785 -0.000111211 -0.000027443 0.000000024 0.000014293 0.000056542 0.000000180 0.000010980 0.000051539 0.000000092 -0.000003200 0.000001239 0.000000280 -0.000033803 -0.000035026 -0.000000277 -0.000018614 -0.000032632 -0.000000119 0.000035812 0.000193650 -0.000000486 220.18459999999993 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000077917 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4045.inp" -scrdir="/scratch/" chk=000077917-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 000077917 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 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.001000 0.000215 0.002219 0.000633 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.113274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.3040892167 204 480 204 61 61 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 30 30 30 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 0 220.18459999999993 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.512279 0.000000 1.406686 5.105823 0.000000 2.309798 4.898787 1.456451 0.000000 2.308124 6.312799 2.345780 1.462124 0.000000 2.535515 4.335265 1.402207 2.517500 3.694821 0.000000 1.408189 7.137933 2.306238 2.328970 1.435886 3.674636 0.000000 3.774136 2.896994 2.414917 2.846241 4.275333 1.438374 4.673751 0.000000 3.623786 3.755548 2.466344 1.394716 2.622665 2.921506 3.708781 2.507253 0.000000 4.193527 2.467685 2.809186 2.431777 3.859166 2.518325 4.686135 1.458179 1.428014 0.000000 3.636481 7.136615 3.744873 2.641941 1.412519 5.060084 2.460287 5.475511 3.391574 4.788927 0.000000 3.105248 5.293652 2.558131 3.915898 4.884916 1.517186 4.478048 2.575359 4.438679 3.915360 6.293695 0.000000 2.548050 8.535881 3.683268 3.678973 2.488640 5.011939 1.409186 6.074314 5.021086 6.076484 2.878340 5.632991 0.000000 5.044084 2.456705 3.761302 4.279548 5.712293 2.525928 6.057768 1.436961 3.781569 2.459239 6.899168 3.006893 7.444382 0.000000 5.630157 1.346449 4.245087 3.757691 5.109426 3.808363 6.065622 2.481733 2.498229 1.436973 5.838974 5.056481 7.435654 2.769657 0.000000 4.193664 8.525575 4.703433 3.860812 2.433915 6.090708 2.803627 6.700725 4.771196 6.142282 1.412423 7.155450 2.472157 8.136881 7.239610 0.000000 3.771347 9.135231 4.674600 4.255085 2.822996 6.066541 2.412933 6.946790 5.430837 6.677290 2.463335 6.873670 1.413587 8.366819 7.926253 1.422076 0.000000 6.228894 1.387494 4.869691 5.067871 6.529857 3.790030 7.098271 2.457187 4.216738 2.789427 7.562152 4.402544 8.505554 1.395760 2.326021 8.889403 9.297187 0.000000 1.016661 7.134521 2.158931 3.292319 3.285816 2.887167 2.156293 4.279791 4.552345 4.949114 4.555291 2.931293 2.895141 5.389120 6.377508 4.935371 4.266965 6.677190 0.000000 4.487554 4.076295 3.474425 2.177833 2.972029 4.017388 4.286342 3.496728 1.095986 2.187299 3.275914 5.534574 5.460666 4.645864 2.730552 4.685802 5.598918 4.830542 5.465629 0.000000 4.493521 6.861027 4.315276 2.981927 2.185419 5.499154 3.461177 5.640325 3.271785 4.696526 1.095700 6.861350 3.974006 7.008224 5.521649 2.181206 3.456444 7.478040 5.465329 2.806138 0.000000 3.865669 5.339584 3.290904 4.563810 5.579920 2.180542 5.210994 2.901082 4.953428 4.278559 6.969628 1.106433 6.348711 2.996617 5.271706 7.851908 7.583023 4.330131 3.661112 6.028364 7.496979 0.000000 3.866337 5.338893 3.291254 4.564059 5.580370 2.180523 5.211650 2.900653 4.953409 4.278262 6.970066 1.106428 6.349478 2.995800 5.271224 7.852481 7.583735 4.329295 3.661937 6.028337 7.497299 1.780034 0.000000 2.692096 6.321014 2.692085 4.147707 4.816307 2.189482 4.096926 3.501654 4.961443 4.707563 6.217362 1.103663 5.059938 4.096770 5.962645 6.884033 6.394196 5.490357 2.188048 6.040728 6.933913 1.777442 1.777420 0.000000 2.884578 9.255181 4.218447 4.518920 3.487349 5.418354 2.192807 6.630405 5.901586 6.831477 3.973716 5.759098 1.095394 7.927729 8.233275 3.465992 2.187335 9.087098 2.840553 6.440092 5.069363 6.450124 6.450986 5.006169 0.000000 5.283968 3.428129 4.168037 4.972107 6.336945 2.785944 6.459650 2.203871 4.696653 3.467496 7.613749 2.666865 7.793581 1.094474 3.862449 8.769083 8.842636 2.153577 5.426285 5.633069 7.837170 2.465024 2.464029 3.757246 8.139896 0.000000 6.220322 2.079484 4.898917 4.110999 5.294918 4.701669 6.433363 3.478248 2.724937 2.191098 5.769672 6.041788 7.737580 3.867942 1.098511 7.180939 8.040171 3.312095 7.057847 2.496427 5.255700 6.293256 6.292842 6.887068 8.626072 4.960188 0.000000 5.287885 9.259664 5.746979 4.793829 3.428814 7.119375 3.898577 7.638223 5.542278 6.953683 2.175864 8.228489 3.454891 9.067048 7.940059 1.095114 2.180052 9.733638 6.025297 5.273857 2.510656 8.915191 8.915747 7.977254 4.358659 9.751399 7.752162 0.000000 4.697167 10.230974 5.706559 5.348914 3.918601 7.084144 3.409617 8.016105 6.522898 7.772719 3.448376 7.796319 2.171362 9.428546 9.019515 2.179704 1.095745 10.382283 5.050872 6.657172 4.351276 8.497691 8.498457 7.226956 2.510926 9.868521 9.114945 2.497690 0.000000 7.191663 2.102659 5.866598 6.148764 7.610727 4.692315 8.128957 3.457502 5.310801 3.884173 8.656964 5.060912 9.531424 2.171691 3.294820 9.980217 10.362538 1.095572 7.560788 5.895922 8.568295 4.855539 4.854605 6.164568 10.068719 2.491868 4.174368 10.828932 11.443389 0.000000 C16H12N2 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 0 220.18459999999993 AuxInfo=1/0/N:12,16,17,11,13,14,18,9,15,6,10,8,5,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s1s5;s6;s4;s8s9;s5;s6;s7;s8;s2s10;s11;s13s16;s2s14;s1;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0973328 0.2561658 0.2079562 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= 8778 NPrTT= 45564 LenC2= 7915 LenP2D= 26571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -725.249732940109 -725.315544352826 -0.065811412717 -725.411199220860 -0.095654868034 -725.050417675115 0.360781545746 -725.426083819141 -0.375666144026 -725.465473464207 -0.039389645066 -725.466072237751 -0.000598773544 -725.466120375656 -0.000048137905 -725.466122595791 -0.000002220135 -725.466056905882 0.000065689908 -725.466056440088 0.000000465794 -725.466057177899 -0.000000737811 -725.466057263419 -0.000000085520 -725.466057284152 -0.000000020733 -725.466057285345 -0.000000001193 -725.466057285375 -0.000000000030 -725.466057285385 -0.000000000010 -725.466057285 17 7.217922831814e+02 -4.007302427882e+03 1.398739998198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 1.14D+03 2.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 1.70D+02 2.23D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.43D+00 9.95D-02. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 1.16D-03 3.31D-03. 73 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 2.77D-07 5.59D-05. 17 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 1.18D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 4.20D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.294 -0.915 193.641 -0.001 0.007 75.536 712.259 -25.483 446.472 -0.004 0.018 117.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2002.800S 2017-06-13T16:14:30.000+02:00 -14.04961 -13.98899 -9.95655 -9.95492 -9.93098 -9.92611 -9.92581 -9.92566 -9.92246 -9.91964 -9.91778 -9.91585 -9.91517 -9.91425 -9.91394 -9.91036 -9.90800 -9.90731 -0.90810 -0.85491 -0.78450 -0.77629 -0.73412 -0.70874 -0.69582 -0.67544 -0.66393 -0.63471 -0.60320 -0.57272 -0.56551 -0.54332 -0.52378 -0.49716 -0.49151 -0.46208 -0.45369 -0.42422 -0.41644 -0.40494 -0.40182 -0.39812 -0.39423 -0.38229 -0.37921 -0.37749 -0.37052 -0.35169 -0.34635 -0.33656 -0.32408 -0.31235 -0.31089 -0.29954 -0.29354 -0.26540 -0.24707 -0.22576 -0.20483 -0.19447 -0.18043 -0.08568 -0.05564 -0.02839 -0.02360 -0.00444 0.03494 0.05322 0.08581 0.09511 0.09903 0.10575 0.11149 0.11799 0.12297 0.13166 0.13406 0.13420 0.14436 0.15249 0.16098 0.16582 0.16868 0.17485 0.18839 0.19827 0.20721 0.21151 0.21681 0.23237 0.23417 0.25120 0.26044 0.26097 0.26122 0.27153 0.27422 0.28031 0.29494 0.29943 0.30040 0.30884 0.31107 0.31742 0.32581 0.33656 0.34031 0.34507 0.34969 0.35641 0.36794 0.36813 0.37106 0.38013 0.38230 0.39189 0.39978 0.40051 0.40634 0.41079 0.41925 0.42062 0.42422 0.42678 0.44419 0.45033 0.45144 0.47857 0.48254 0.50049 0.50458 0.52742 0.53753 0.55381 0.56066 0.57026 0.58684 0.59559 0.60011 0.60684 0.61526 0.62083 0.63770 0.64522 0.65406 0.67357 0.69100 0.70013 0.71489 0.77343 0.80755 0.81696 0.82847 0.86133 0.87643 0.88337 0.89604 0.90512 0.92974 0.95728 0.96154 0.97664 0.98107 0.99225 1.00688 1.03620 1.06399 1.06763 1.09371 1.10734 1.12856 1.13633 1.16973 1.17590 1.18959 1.21152 1.22448 1.24770 1.26938 1.31061 1.31093 1.37715 1.40859 1.45764 1.49512 1.49955 22.26611 22.44049 22.49834 22.54907 22.57086 22.58339 22.59791 22.62449 22.64085 22.66798 22.67711 22.71190 22.73277 22.76368 22.79759 22.82645 31.51608 31.53200 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 N 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 -0.483829 0.001698 0.009031 0.218423 0.180298 0.241930 0.223292 0.321000 -0.676269 0.366774 -0.384821 -0.823463 -0.378470 -0.325829 -0.547647 -0.254369 -0.210831 -0.373307 0.302842 0.243927 0.235878 0.245600 0.245583 0.206364 0.234454 0.236743 0.257071 0.225923 0.225384 0.236621 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 N N C C C C C C C C C C C C C C C C -0.180988 0.001698 0.009031 0.218423 0.180298 0.241930 0.223292 0.321000 -0.432342 0.366774 -0.148943 -0.125916 -0.144016 -0.089086 -0.290576 -0.028446 0.014553 -0.136686 0.00000 -1.37840827e+00 1.50151559e+00 1.32547444e-04 3.52293671e+02 -9.15130622e-01 1.93641308e+02 -1.30898877e-03 6.60120820e-03 7.55359097e+01 -0.0009 -0.0007 0.0006 3.4293 5.9492 12.0529 50.1788 73.2852 96.9845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6081 73.2691 96.9840 137.8356 152.0476 177.5928 242.1932 267.4750 313.9417 315.9950 352.3810 364.0282 417.3387 461.4389 475.2702 487.7586 526.0591 526.4031 570.6707 578.8946 589.7674 592.6181 622.7879 673.5702 728.5162 745.5476 754.8466 771.8987 801.5058 804.3929 830.3206 855.1611 858.5515 879.3441 888.0476 922.6303 938.6923 943.0370 963.3047 976.1406 1016.2437 1021.9212 1032.0578 1059.4329 1084.7374 1108.7950 1162.5917 1177.2744 1212.3746 1217.8273 1247.9540 1248.2333 1281.2248 1316.8407 1333.4001 1359.0030 1369.1370 1402.0916 1404.6573 1420.2127 1426.7994 1449.8473 1465.8156 1467.4242 1474.4432 1480.4704 1484.7643 1576.6882 1592.7909 1601.3508 1627.7567 1648.4241 2974.9090 3049.9596 3076.4106 3100.5506 3128.0551 3132.4506 3134.4435 3136.1876 3148.4588 3158.7374 3166.2233 3616.9890 1.2520 3.1376 3.6644 3.0664 5.1118 5.5777 3.7920 3.0885 4.0899 5.8069 5.4118 5.2976 3.0086 2.8047 5.7622 1.2447 5.4207 2.9539 3.9755 4.8479 4.0031 7.0505 6.2852 6.3679 3.7353 5.0227 1.5412 3.2523 2.6654 5.2882 1.5251 4.9158 1.4524 3.6483 1.4435 4.0891 1.4060 1.6518 1.4359 1.3152 2.1263 2.7883 1.5130 2.6821 2.3629 1.8517 1.5002 1.5374 1.6876 1.5982 2.4925 1.4573 3.0738 2.9189 2.0547 2.4871 2.3058 1.3005 3.1956 3.8246 3.0797 3.4493 1.0444 3.8272 2.1468 2.1602 1.7313 7.0677 6.3858 7.2898 6.9156 7.8948 1.0376 1.0980 1.0972 1.0908 1.0853 1.0869 1.0911 1.0904 1.0952 1.0974 1.1002 1.0796 0.0018 0.0099 0.0203 0.0343 0.0696 0.1036 0.1311 0.1302 0.2375 0.3416 0.3959 0.4136 0.3087 0.3519 0.7669 0.1745 0.8838 0.4823 0.7628 0.9572 0.8204 1.4589 1.4363 1.7022 1.1680 1.6449 0.5174 1.1417 1.0089 2.0160 0.6195 2.1181 0.6308 1.6621 0.6707 2.0508 0.7300 0.8655 0.7851 0.7383 1.2938 1.7157 0.9495 1.7737 1.6381 1.3413 1.1947 1.2555 1.4615 1.3965 2.2871 1.3378 2.9729 2.9822 2.1524 2.7063 2.5467 1.5064 3.7149 4.5451 3.6939 4.2720 1.3221 4.8556 2.7498 2.7896 2.2487 10.3519 9.5451 11.0139 10.7959 12.6395 5.4106 6.0178 6.1181 6.1783 6.2569 6.2835 6.3161 6.3188 6.3965 6.4515 6.4984 8.3213 0.9504 0.0269 0.6105 0.5029 0.0245 0.8034 0.0021 0.1669 0.1494 0.1667 5.4652 0.3874 2.2457 0.3040 2.6920 111.6102 0.4416 2.2840 0.2818 3.1833 2.4581 7.4930 3.1386 1.3257 19.8459 7.6232 78.3257 5.7730 3.2409 1.9902 41.2676 6.2678 0.4165 6.8753 16.0639 2.1264 7.6997 11.0574 1.3196 0.0203 6.9608 6.7642 2.4542 2.4177 1.6030 8.1996 10.8017 4.1717 2.4247 0.6243 108.5467 17.3776 9.1011 10.1584 64.8494 36.3456 15.6802 13.8137 7.9925 3.8534 20.7300 42.4958 13.1081 96.8748 9.8011 2.4824 56.6216 11.2567 9.0257 2.1567 97.7564 22.8992 36.4007 15.9977 24.8329 18.8252 1.0400 5.7531 8.1036 0.9557 28.0556 43.6473 34.7202 43.1114 7 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 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.05 0.46 -0.12 -0.22 -0.46 0.11 -0.22 0.00 0.00 0.62 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.06 -0.34 0.12 0.17 0.34 -0.12 0.17 0.00 0.00 -0.47 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 -0.29 0.00 0.00 -0.27 0.00 0.00 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