Gaussian 09 GINC-KIMIK2031 CBGUSER 000137191 EM64L-G09RevD.01 12-Jul-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 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25546.inp" -scrdir="/scratch/" chk=000137191.chk nprocshared=4 mem=7GB #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 000137191 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 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 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 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 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 1 1 2 2 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 3 4 18 19 7 10 11 6 8 9 12 8 20 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.3528 1.3465 1.4926 1.5149 1.099 1.0987 1.3801 1.3833 1.3833 1.4107 1.4013 1.4053 1.3923 1.3873 1.0844 1.0876 1.3919 1.0878 1.3949 1.086 1.3949 1.0862 1.397 1.0886 1.3893 1.0856 1.0861 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 18 1 1 2 2 2 10 6 6 8 1 1 5 3 3 8 5 5 7 5 5 13 4 4 15 4 4 16 6 6 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 4 18 19 18 19 19 2 7 7 10 11 11 8 9 9 5 12 12 8 20 20 7 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 118.2144 113.8897 109.1483 110.3104 109.1084 109.6979 104.233 116.5218 124.111 119.3672 119.1499 119.1701 121.68 118.0828 120.328 121.5893 121.8486 120.0965 118.055 117.5409 122.1222 120.3369 120.2024 120.7025 119.0951 120.4011 120.6093 118.9896 119.1615 121.3944 119.4441 119.1589 121.3649 119.4761 121.6243 119.7823 118.5934 119.5776 120.1901 120.2323 120.0141 119.9163 120.0696 120.0 120.0009 119.9991 119.9966 120.0056 119.9978 120.003 119.9999 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 4 4 18 18 19 19 3 3 18 18 19 19 1 1 2 2 2 2 11 11 2 2 10 10 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 3 3 20 20 5 5 22 22 4 4 23 23 4 4 24 24 6 6 25 25 9 9 26 26 10 10 28 28 11 11 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 7 5 12 1 7 1 7 1 7 10 11 10 11 10 11 8 20 8 20 15 23 15 23 16 24 16 24 1 12 1 12 7 21 7 21 13 22 13 22 14 25 14 25 5 21 5 21 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 -179.9588 -0.006 0.0125 -179.9968 89.9466 -90.0086 -32.2477 147.7972 -146.2037 33.8412 89.9986 -90.0209 -147.7852 32.1954 -34.1816 145.7989 -0.0026 179.9647 179.949 -0.0837 179.9895 0.0508 0.0095 -179.9292 -179.9829 0.1051 -0.0029 -179.9148 -0.0104 179.9988 179.9877 -0.0031 0.0014 -179.9952 -179.9966 0.0067 -0.0044 -179.9927 179.9936 0.0053 -179.9886 0.004 0.0024 179.9951 0.0047 -179.9986 -179.9632 0.0335 0.0126 -179.989 -179.9988 -0.0005 -0.0086 -179.9951 179.9314 -0.0552 -0.0047 -179.9706 179.909 -0.057 0.0058 -179.9993 -179.9869 0.008 -0.0133 179.9918 179.9884 -0.0066 0.0012 -179.9975 179.9878 -0.011 0.0054 -179.9958 179.9714 -0.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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= 8256 NPrTT= 42591 LenC2= 7449 LenP2D= 24916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00129 0.01638 0.01679 0.01964 0.02052 0.02102 0.02120 0.02132 0.02148 0.02156 0.02159 0.02161 0.02174 0.02181 0.02185 0.02191 0.02201 0.02221 0.02235 0.02245 0.02273 0.02331 0.02440 0.02604 0.04868 0.05849 0.09691 0.13346 0.14091 0.15417 0.15765 0.15998 0.16000 0.16002 0.16006 0.16017 0.16026 0.16078 0.16125 0.18741 0.21937 0.22022 0.22150 0.22196 0.22762 0.23160 0.23257 0.24126 0.24285 0.24828 0.25280 0.30271 0.33168 0.33818 0.33912 0.34989 0.35068 0.35099 0.35266 0.35269 0.35271 0.35284 0.35315 0.35355 0.35401 0.35714 0.39281 0.41850 0.42306 0.42487 0.43018 0.43473 0.44423 0.45124 0.45701 0.46571 0.46938 0.47106 0.47714 0.48170 0.50866 0.52352 0.54921 RFO step: Lambda=-4.66096740D-09. 1 2 0.00087384 0.00000023 0.00000012 0.00000005 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 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 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 2.55083 2.63129 2.88064 2.88772 2.08803 2.09295 2.72161 2.67796 2.68310 2.73731 2.71103 2.70533 2.70399 2.63129 2.06883 2.07219 2.64124 2.07301 2.67331 2.07393 2.66732 2.07268 2.64205 2.06812 2.70560 2.07029 2.07042 2.67039 2.07131 2.67479 2.07132 2.07080 2.06632 1.98211 1.86263 1.90815 1.93004 1.90493 1.87261 2.04468 2.13916 2.09935 2.11489 2.09849 2.06977 2.04719 2.08289 2.15310 2.13830 2.06540 2.07948 2.08837 2.07781 2.11696 2.08698 2.08606 2.11014 2.10059 2.07939 2.10321 2.10901 2.08442 2.08974 2.10738 2.08138 2.09442 2.10034 2.05438 2.12847 2.09939 2.09750 2.08630 2.10369 2.09464 2.08486 2.09616 2.09191 2.09511 2.09829 2.09160 2.09329 2.08574 2.09857 2.09887 3.13236 -0.00845 0.00086 -3.14047 2.10955 -1.03280 -0.02165 3.11918 -2.04169 1.09914 2.15364 -0.99690 -2.03619 1.09645 0.01991 -3.13063 0.01126 -3.12091 -3.12953 0.02149 3.13052 -0.00574 -0.00227 -3.13853 -3.13021 0.01089 0.00266 -3.13942 0.00386 -3.13799 -3.13982 0.00151 -0.00105 3.13791 -3.14047 -0.00151 -0.00079 3.14156 3.13858 -0.00225 3.13995 -0.00022 -0.00139 -3.14156 -0.00602 3.13824 3.12593 -0.01299 -0.00008 -3.14145 3.14074 -0.00063 0.00127 -3.13919 3.13751 -0.00294 -0.00206 3.13882 3.14003 -0.00228 0.00053 -3.14070 3.14064 -0.00059 0.00022 3.14146 3.14159 -0.00036 -0.00061 -3.14111 3.13985 -0.00065 0.00100 3.14150 -3.13987 0.00062 -0.00001 0.00001 0.00000 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0.00067 0.00043 0.00060 0.00037 0.00072 0.00049 0.00038 0.00025 0.00047 0.00034 0.00034 0.00021 -0.00001 -0.00004 0.00024 0.00021 -0.00015 -0.00017 -0.00003 -0.00004 0.00014 0.00011 0.00001 -0.00001 0.00004 0.00000 0.00006 0.00001 -0.00005 0.00001 -0.00007 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00006 -0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00006 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 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-0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00021 0.00000 -0.00008 -0.00005 -0.00001 -0.00008 -0.00005 -0.00001 0.00006 -0.00009 0.00008 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00024 -0.00001 -0.00002 0.00004 0.00068 0.00045 0.00061 0.00038 0.00075 0.00052 0.00046 0.00031 0.00056 0.00042 0.00043 0.00028 0.00000 -0.00003 0.00024 0.00021 -0.00019 -0.00017 -0.00005 -0.00002 0.00015 0.00012 0.00001 -0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00006 -0.00001 -0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00006 -0.00001 0.00000 0.00004 -0.00002 0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00007 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00003 2.55082 2.63130 2.88064 2.88772 2.08804 2.09295 2.72164 2.67796 2.68309 2.73731 2.71104 2.70531 2.70397 2.63129 2.06882 2.07219 2.64125 2.07301 2.67330 2.07393 2.66733 2.07268 2.64206 2.06812 2.70559 2.07029 2.07042 2.67040 2.07131 2.67479 2.07132 2.07080 2.06634 1.98232 1.86263 1.90807 1.92999 1.90491 1.87253 2.04463 2.13915 2.09940 2.11480 2.09857 2.06978 2.04719 2.08289 2.15310 2.13829 2.06541 2.07949 2.08836 2.07782 2.11697 2.08699 2.08605 2.11014 2.10059 2.07940 2.10319 2.10902 2.08442 2.08973 2.10737 2.08138 2.09444 2.10033 2.05439 2.12846 2.09939 2.09749 2.08631 2.10368 2.09462 2.08488 2.09615 2.09192 2.09512 2.09830 2.09159 2.09329 2.08575 2.09858 2.09886 3.13212 -0.00846 0.00084 -3.14043 2.11023 -1.03235 -0.02103 3.11957 -2.04094 1.09966 2.15410 -0.99659 -2.03562 1.09687 0.02034 -3.13035 0.01126 -3.12094 -3.12929 0.02170 3.13033 -0.00591 -0.00231 -3.13855 -3.13006 0.01101 0.00267 -3.13944 0.00391 -3.13800 -3.13975 0.00153 -0.00111 3.13790 -3.14055 -0.00153 -0.00080 3.14154 3.13860 -0.00225 3.13988 -0.00027 -0.00140 -3.14156 -0.00598 3.13823 3.12600 -0.01298 -0.00008 -3.14147 3.14076 -0.00064 0.00130 -3.13918 3.13753 -0.00296 -0.00201 3.13881 3.14010 -0.00226 0.00053 -3.14071 3.14063 -0.00061 0.00022 3.14147 -3.14157 -0.00033 -0.00059 -3.14113 3.13989 -0.00064 0.00095 3.14148 -3.13988 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003072 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.111444e-09 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 1 1 2 2 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 3 6 3 4 18 19 7 10 11 6 8 9 12 8 20 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.3498 1.3924 1.5244 1.5281 1.1049 1.1075 1.4402 1.4171 1.4198 1.4485 1.4346 1.4316 1.4309 1.3924 1.0948 1.0966 1.3977 1.097 1.4147 1.0975 1.4115 1.0968 1.3981 1.0944 1.4317 1.0955 1.0956 1.4131 1.0961 1.4154 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 3 3 4 4 18 1 1 2 2 2 10 6 6 8 1 1 5 3 3 8 5 5 7 5 5 13 4 4 15 4 4 16 6 6 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 4 18 19 18 19 19 2 7 7 10 11 11 8 9 9 5 12 12 8 20 20 7 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 118.3914 113.5666 106.7208 109.3288 110.5831 109.1442 107.2927 117.1515 122.5647 120.2838 121.1744 120.2344 118.5893 117.2954 119.3407 123.3638 122.5157 118.3388 119.1456 119.6551 119.0496 121.2931 119.575 119.5226 120.9022 120.355 119.1401 120.5049 120.8376 119.4284 119.7332 120.7442 119.2545 120.0013 120.3404 117.7071 121.9524 120.2861 120.178 119.5359 120.5323 120.0139 119.4538 120.1013 119.8575 120.0411 120.2231 119.8399 119.937 119.5043 120.2392 120.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 3 3 4 4 18 18 19 19 3 3 18 18 19 19 1 1 2 2 2 2 11 11 2 2 10 10 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 3 3 20 20 5 5 22 22 4 4 23 23 4 4 24 24 6 6 25 25 9 9 26 26 10 10 28 28 11 11 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 6 6 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 2 7 5 12 1 7 1 7 1 7 10 11 10 11 10 11 8 20 8 20 15 23 15 23 16 24 16 24 1 12 1 12 7 21 7 21 13 22 13 22 14 25 14 25 5 21 5 21 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 179.4711 -0.4843 0.0495 -179.9358 120.8683 -59.1753 -1.2403 178.7161 -116.9803 62.9761 123.3946 -57.1183 -116.665 62.8221 1.1409 -179.372 0.6452 -178.8148 -179.3088 1.2313 179.3656 -0.329 -0.1298 -179.8244 -179.348 0.6242 0.1523 -179.8755 0.2211 -179.7937 -179.8985 0.0867 -0.0602 179.7888 -179.9354 -0.0864 -0.0451 179.9983 179.8277 -0.129 179.9061 -0.0125 -0.0797 -179.9983 -0.3449 179.8082 179.1026 -0.7443 -0.0048 -179.9918 179.9512 -0.0358 0.0726 -179.8624 179.7663 -0.1687 -0.1178 179.8411 179.9102 -0.1309 0.0303 -179.949 179.9454 -0.0339 0.0128 179.9923 -180.0001 -0.0206 -0.0348 -179.9721 179.9001 -0.0372 0.0573 179.9946 -179.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420948 0.000000 1.352767 1.492579 0.000000 3.274991 1.514943 2.520771 0.000000 2.409871 4.222617 2.730397 5.029942 0.000000 1.346470 3.662501 2.316296 4.464019 1.410657 0.000000 2.414252 2.480492 1.380098 3.333211 2.417478 2.763643 0.000000 2.782364 3.739942 2.366392 4.543452 1.401320 2.411384 1.387293 0.000000 3.683365 5.627103 4.135277 6.391586 1.405265 2.442681 3.712132 2.449802 0.000000 4.329921 2.500053 3.335268 1.383338 5.633538 5.364660 3.652865 4.872189 6.945740 0.000000 3.592089 2.500266 3.335692 1.383283 5.602076 4.769055 4.377064 5.416780 6.892813 2.415986 0.000000 2.373064 4.793131 3.598393 5.504290 2.403272 1.392251 4.155761 3.674577 2.775090 6.516782 5.524136 0.000000 4.168270 6.413703 4.967228 7.148466 2.427295 2.821991 4.844602 3.717344 1.391888 7.863116 7.423910 2.413136 0.000000 3.658327 6.063392 4.751358 6.767275 2.788765 2.435079 5.019771 4.189910 2.403401 7.675712 6.825441 1.396990 1.389257 0.000000 5.400756 3.781903 4.567652 2.395789 6.675006 6.381097 4.883396 5.983870 7.914858 1.394884 2.789792 7.426549 8.771918 8.554248 0.000000 4.829435 3.782023 4.567989 2.395720 6.648548 5.889266 5.446401 6.435122 7.868538 2.789716 1.394895 6.572835 8.380566 7.800418 2.415995 0.000000 5.608535 4.281246 5.072893 2.766304 7.126602 6.608344 5.657445 6.681480 8.335454 2.415861 2.416077 7.451222 9.008278 8.610480 1.394712 1.394997 0.000000 2.540616 1.098951 2.124041 2.143068 4.685458 3.861225 3.322294 4.449174 6.054895 3.339995 2.628946 4.774532 6.664647 6.120110 4.495770 3.995927 4.755802 0.000000 3.277188 1.098659 2.138513 2.150375 4.731529 4.403235 2.637401 3.990575 6.117798 2.647790 3.338616 5.617022 7.035919 6.822098 4.011939 4.497881 4.764977 1.734488 0.000000 3.395310 2.715722 2.161504 3.420760 3.402781 3.847896 1.084391 2.149454 4.595346 3.369223 4.665901 5.240078 5.815956 6.081087 4.612380 5.629685 5.607480 3.682311 2.480106 0.000000 3.869910 4.615915 3.354247 5.352427 2.168622 3.408706 2.138888 1.087607 2.705451 5.458424 6.317175 4.566401 4.090977 4.846882 6.518758 7.253103 7.341641 5.399709 4.698250 2.463905 0.000000 4.575389 6.275555 4.797011 7.022336 2.171361 3.431578 4.086227 2.705480 1.087804 7.406129 7.647597 3.862850 2.142030 3.383725 8.362765 8.577432 8.904825 6.812095 6.637856 4.789476 2.504871 0.000000 4.610972 2.716010 3.406910 2.158266 5.584436 5.548722 3.355574 4.598004 6.872975 1.085976 3.403801 6.819738 7.930426 7.906026 2.148098 3.875655 3.396191 3.682168 2.474364 2.772671 5.019189 7.202450 0.000000 3.290500 2.715947 3.406211 2.158084 5.525583 4.473037 4.649112 5.577726 6.775045 3.403808 1.086182 5.017651 7.133548 6.363415 3.875941 2.148622 3.396849 2.447826 3.673655 5.123698 6.572489 7.636883 4.307276 0.000000 2.617419 4.901689 3.964077 5.535822 3.396471 2.151485 4.799763 4.558450 3.863414 6.688678 5.321249 1.088559 3.389310 2.142927 7.534943 6.352431 7.388053 4.670082 5.809380 5.864692 5.522367 4.951089 7.125703 4.634295 0.000000 5.253819 7.486473 6.029001 8.206059 3.411888 3.907573 5.815065 4.599136 2.153028 8.876657 8.473927 3.399048 1.085583 2.151107 9.753741 9.388804 9.990627 7.746747 8.083394 6.738010 4.792060 2.465037 8.916243 8.185489 4.284477 0.000000 4.526600 6.947418 5.711454 7.608832 3.874855 3.412585 6.075943 5.275922 3.389915 8.580487 7.523743 2.155162 2.149836 1.086128 9.403896 8.450834 9.345034 6.899666 7.750917 7.145137 5.919256 4.281088 8.879135 6.961771 2.459695 2.480063 0.000000 6.301629 4.652621 5.372522 3.382165 7.341296 7.206013 5.466545 6.521824 8.529242 2.154149 3.875898 8.303980 9.468758 9.366832 1.086105 3.400242 2.153975 5.440536 4.715064 5.028984 6.907401 8.865932 2.471794 4.962043 8.489151 10.412922 10.248660 0.000000 5.414170 4.652853 5.372925 3.382105 7.298178 6.417904 6.342325 7.245564 8.452328 3.875793 2.154186 6.906160 8.815422 8.111971 3.400161 1.086077 2.154194 4.695900 5.439509 6.619757 8.105286 9.223133 4.961728 2.472499 6.546297 9.797764 8.646552 4.297102 0.000000 6.616515 5.367327 6.125924 3.852384 8.060963 7.561450 6.662945 7.632067 9.214277 3.400092 3.400276 8.343094 9.855452 9.457911 2.153962 2.154190 1.086080 5.820512 5.829912 6.586272 8.246064 9.759670 4.291612 4.292319 8.256215 10.804878 10.152319 2.480787 2.480992 0.000000 1.1824644 0.2429438 0.2249134 -9.90900 -9.90853 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11.487017 11.375372 0.000000 5.697062 4.731267 5.150306 3.451150 6.826824 6.498375 5.489907 6.334136 7.937704 3.915787 2.175624 7.375299 8.641033 8.385219 3.437746 1.096097 2.180226 4.975753 5.590110 5.398503 6.881540 8.402929 5.013255 2.505307 7.421711 9.566822 9.159676 4.346455 0.000000 7.175309 5.473651 6.244431 3.945619 8.257547 8.113683 6.339470 7.395075 9.464692 3.444447 3.444476 9.216878 10.392247 10.278122 2.181145 2.183427 1.095819 5.944533 5.935569 5.815616 7.758283 9.779225 4.348363 4.350139 9.329141 11.342990 11.159915 2.513703 2.514595 0.000000 1.3740030 0.2148688 0.2109511 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= 188 188 189 189 189 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 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 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 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 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 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= 8256 NPrTT= 42591 LenC2= 7374 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.088811337610 -671.185334668286 -0.096523330677 -671.317123357634 -0.131788689348 -671.315621797317 0.001501560317 -671.327670992510 -0.012049195193 -671.328741019606 -0.001070027096 -671.328800162898 -0.000059143292 -671.328811494889 -0.000011331991 -671.328856195841 -0.000044700952 -671.328855865257 0.000000330584 -671.328856506922 -0.000000641665 -671.328856567451 -0.000000060529 -671.328856590389 -0.000000022938 -671.328856591792 -0.000000001404 -671.328856591857 -0.000000000065 -671.328856591893 -0.000000000036 -671.328856592 16 6.690418971729e+02 -3.655759657199e+03 1.267293130072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72665590e-01 6.34395168e-01 3.70664734e-01 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 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 -0.030176810 -0.001205676 -0.015036094 -0.011026817 -0.001753524 -0.019177872 -0.012628236 -0.033559320 -0.019925902 0.026257093 0.012169928 -0.022777828 0.009512563 0.015842708 0.010461356 0.003885264 -0.001156934 0.002481544 0.018355392 0.026279996 0.018699481 -0.009339516 0.021813971 0.004071205 0.018458925 -0.000724752 0.007944229 -0.009846510 0.011132540 0.010873521 -0.003696336 -0.019261993 0.001300240 0.019257883 -0.033048514 -0.003472812 0.010160752 0.021921455 0.012705746 -0.012493423 -0.020175040 -0.013205728 -0.006706966 0.009192549 0.007637736 -0.002478865 -0.012359913 0.001350227 -0.009815772 -0.004251938 0.008526186 0.002930089 -0.005237481 -0.000663381 -0.000456074 0.007002762 0.002032005 -0.005132923 0.003689742 -0.001170252 0.004602415 0.003837059 0.003390774 -0.000193169 0.006225006 0.002232931 0.002498737 0.006361870 -0.002193719 0.004932694 -0.001696809 -0.004027968 -0.004967190 -0.001586127 -0.002816045 0.006077639 0.000452131 0.002990207 0.002819740 -0.005603992 -0.000732935 -0.003949847 0.004335810 0.003811530 -0.001770701 -0.006611903 0.000581127 -0.005070031 -0.002023612 0.004110490 0.033559320 0.011692718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.347358756384 -671.347399199007 -0.000040442624 -671.347399320242 -0.000000121235 -671.347399360943 -0.000000040701 -671.347399408786 -0.000000047843 -671.347399410075 -0.000000001289 -671.347399410159 -0.000000000084 -671.347399410191 -0.000000000032 -671.347399410180 0.000000000011 -671.347399410 9 6.678141830734e+02 -3.614050842373e+03 1.247139117271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -13.994727 -9.947640 -9.941717 -9.924698 -9.923696 -9.915444 -9.914540 -9.914454 -9.914065 -9.913596 -9.907240 -9.905494 -9.904549 -9.904134 -9.903711 -9.901945 -9.900709 -0.866000 -0.779489 -0.772797 -0.734998 -0.713777 -0.677499 -0.673042 -0.671606 -0.627766 -0.577089 -0.561002 -0.545102 -0.543474 -0.522244 -0.476817 -0.464603 -0.457695 -0.442102 -0.414483 -0.409157 -0.399481 -0.393333 -0.385864 -0.376610 -0.370325 -0.365112 -0.358839 -0.351426 -0.342133 -0.318598 -0.315214 -0.308830 -0.305300 -0.294598 -0.292534 -0.275760 -0.230662 -0.224253 -0.215704 -0.210770 -0.202456 -0.083736 -0.051294 -0.037739 -0.034016 -0.020522 0.034626 0.093241 0.096676 0.098945 0.104549 0.113317 0.121490 0.130010 0.131292 0.133079 0.136031 0.140890 0.147630 0.155781 0.163405 0.165885 0.176641 0.186281 0.192787 0.208851 0.219725 0.220327 0.232317 0.236589 0.241633 0.245700 0.257060 0.268405 0.273071 0.281092 0.290859 0.295249 0.306559 0.317433 0.323585 0.327879 0.330400 0.337294 0.346284 0.348989 0.352709 0.355033 0.356289 0.365716 0.366822 0.373205 0.375629 0.382831 0.388242 0.396946 0.402220 0.405408 0.409526 0.413649 0.418520 0.428405 0.434040 0.438462 0.442754 0.454806 0.469015 0.474060 0.498584 0.499916 0.508746 0.521824 0.539720 0.546461 0.565959 0.588873 0.591538 0.616214 0.622688 0.628711 0.629360 0.649819 0.656339 0.670199 0.680371 0.691699 0.720133 0.741315 0.752030 0.756434 0.810059 0.813347 0.871273 0.902211 0.908527 0.920994 0.928490 0.935680 0.949087 0.965142 0.980124 0.993863 1.003814 1.019781 1.039901 1.052908 1.079794 1.117228 1.133499 1.152120 1.168104 1.175363 1.199089 1.218357 1.255436 1.290727 1.328189 1.367297 1.423814 1.463182 1.488634 1.511690 22.272000 22.350950 22.469764 22.534828 22.548715 22.558076 22.568217 22.586599 22.641691 22.662799 22.675735 22.682576 22.688729 22.744159 22.770263 22.778083 31.567595 22.045416 15.955530 15.953732 15.953564 15.954327 15.956000 15.954541 15.953965 15.955963 15.956009 15.954211 15.955936 15.955731 15.956355 15.955091 15.955092 15.954698 1.798007 1.497041 1.540622 1.644857 1.520366 1.677252 1.654529 1.608455 1.592418 1.549653 1.609093 1.393415 1.445132 1.470614 1.340356 1.261523 1.076482 1.256333 1.228647 1.305341 1.358043 1.283447 1.358320 1.145683 1.194574 1.317674 1.223132 1.252560 1.216761 1.336413 1.271437 1.285039 1.285972 1.433498 1.262757 1.185087 1.191073 1.136619 1.246400 1.279551 1.846753 1.518405 1.469324 1.364409 1.420534 1.506269 1.652587 1.462115 1.276604 1.165405 1.248826 1.256937 1.554791 1.411454 1.174375 1.132315 1.142244 1.175204 1.228060 1.256243 1.274712 1.300712 1.346335 1.413340 1.332952 1.351889 0.964495 1.056896 1.127807 1.263053 1.252047 1.278809 1.277985 1.333800 1.191082 1.338113 1.548651 1.345439 1.486337 1.565045 1.593155 1.873107 1.529837 1.854342 1.619461 1.947723 1.645976 2.004332 1.552669 1.723868 1.682556 1.653400 1.475028 1.735893 1.566583 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.15978 0.83024 0.88772 0.76488 0.92231 0.99121 1.00539 -0.06684 0.24154 0.29546 1.17421 0.81410 0.72007 0.72809 0.86112 0.94415 0.89565 0.08328 0.27767 0.16786 1.17446 0.81397 0.76963 0.39828 0.88219 0.82177 0.83579 -0.07009 0.12251 0.11337 1.17443 0.81401 0.75701 0.39146 0.86953 0.87782 0.82388 -0.05872 -0.16245 0.01245 1.17435 0.81390 0.75798 0.40841 0.90933 0.85478 0.84858 -0.12276 -0.03074 -0.04199 1.17438 0.81382 0.76481 0.40897 0.86834 0.86818 0.84228 0.09558 0.10878 0.16458 1.17437 0.81403 0.75305 0.52905 0.92208 0.85564 0.84284 0.09794 0.20007 0.12194 1.17441 0.81401 0.75659 0.54451 0.90873 0.84799 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.031679 -0.666212 0.138120 0.500571 0.428177 -0.109726 -0.311003 -0.307125 -0.391598 -0.443355 -0.380827 -0.325301 -0.250458 -0.222515 -0.223243 -0.223119 -0.248349 0.250754 0.218076 0.242873 0.241838 0.233633 0.231014 0.247678 0.263242 0.229565 0.231589 0.224669 0.225014 0.227699 0.00000 2.09456681e-01 5.01508830e-01 5.88930347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5324 1.2747 1.4969 2.0369 -85.7058 -92.9127 -98.7222 -4.2802 1.5587 0.4765 6.7411 -0.4658 -6.2753 -4.2802 1.5587 0.4765 36.6507 -0.3672 5.0225 -2.2852 -4.0004 37.4686 -0.1760 2.4507 3.1601 26.1278 -5474.1829 -664.1354 -603.5960 -34.9051 17.5026 144.8784 -21.0359 93.0543 -26.5832 -1048.0103 -1070.5730 -188.2596 -0.1579 12.7697 78.1571 0 -671.3473994 5.732E-9 5.101E-6 5.0118484,-0.3463323,-4.6655161,-3.1822586,1.1588232,0.3542759 C01 [X(C16H13N1)] 0.2094567 0.5015088 0.5889303 @ -0.000013746 0.000011186 -0.000003268 0.000002206 0.000006793 0.000001326 0.000004291 -0.000009490 -0.000003652 -0.000007119 -0.000010551 0.000006864 0.000004006 -0.000005074 -0.000003753 0.000016329 -0.000006668 0.000004683 0.000003539 0.000012829 0.000011000 -0.000005470 -0.000001218 0.000003177 -0.000008451 0.000004571 0.000002086 0.000007245 0.000003661 -0.000003579 0.000003675 -0.000003787 -0.000002586 -0.000012140 0.000006913 -0.000002818 0.000001609 -0.000009637 -0.000005189 0.000007712 0.000003834 0.000003328 -0.000003097 0.000000202 -0.000000846 -0.000003018 -0.000000324 0.000002850 -0.000003437 0.000001237 -0.000004062 -0.000003511 0.000003800 -0.000003267 0.000004006 0.000000678 0.000000188 0.000003131 -0.000001993 0.000002168 0.000001774 -0.000003209 0.000003414 0.000001845 -0.000003887 0.000001796 -0.000000330 0.000001227 0.000003839 -0.000000853 0.000002558 -0.000004980 0.000001618 0.000001339 -0.000002767 -0.000000358 -0.000000682 -0.000000031 -0.000001933 -0.000000188 -0.000003144 0.000000818 0.000000325 0.000002094 -0.000000745 -0.000001910 -0.000004063 0.000000403 -0.000002538 -0.000000810 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000137191 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19465.inp" -scrdir="/scratch/" chk=000137191-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 000137191 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 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 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 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 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| 0.000111 0.000032 0.028089 0.009793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.421063e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.7501009003 196 460 196 58 58 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454338 0.000000 1.349843 1.524368 0.000000 3.563785 1.528114 2.553722 0.000000 2.491064 4.337382 2.813090 5.151629 0.000000 1.392420 3.740858 2.355489 4.737332 1.448523 0.000000 2.447260 2.571407 1.440214 3.148359 2.443117 2.787167 0.000000 2.856655 3.844479 2.448975 4.454017 1.434616 2.462166 1.392418 0.000000 3.777267 5.766266 4.242524 6.550667 1.431597 2.485945 3.775621 2.523207 0.000000 4.838573 2.566179 3.678406 1.417114 6.220141 5.977805 3.944198 5.294390 7.607775 0.000000 3.811003 2.556580 3.119754 1.419838 5.287749 4.833923 3.698362 4.767190 6.584126 2.439225 0.000000 2.424417 4.876791 3.653799 5.904406 2.482856 1.430889 4.218041 3.772533 2.846895 7.216430 5.858236 0.000000 4.240096 6.526628 5.047984 7.403823 2.454657 2.848267 4.896600 3.787768 1.397684 8.578854 7.336908 2.457330 0.000000 3.707392 6.149400 4.809033 7.123548 2.843202 2.454233 5.073226 4.276483 2.453937 8.405473 7.018930 1.398113 1.431742 0.000000 5.983642 3.868466 4.863469 2.462667 7.218942 7.055674 4.989103 6.245748 8.550264 1.414654 2.821892 8.278502 9.548136 9.425345 0.000000 5.183379 3.858861 4.452100 2.461140 6.428964 6.112115 4.794204 5.802444 7.649718 2.819699 1.411482 7.120631 8.445379 8.207867 2.443452 0.000000 6.131099 4.377843 5.181745 2.849800 7.313939 7.117377 5.352912 6.471547 8.572709 2.450164 2.450932 8.241153 9.492210 9.341824 1.413110 1.415437 0.000000 2.462530 1.104936 2.124563 2.177896 4.767951 3.854223 3.448982 4.573361 6.151740 3.269400 2.887991 4.728969 6.702245 6.092182 4.487224 4.213596 4.870254 0.000000 3.155736 1.107542 2.160547 2.161447 4.817068 4.353969 2.882313 4.181347 6.226302 2.630241 3.458178 5.516281 7.053390 6.747979 4.042695 4.622297 4.860072 1.781873 0.000000 3.415897 2.764071 2.191793 2.976076 3.448249 3.880575 1.094779 2.172775 4.688116 3.386728 3.702363 5.311209 5.894854 6.153244 4.346810 4.595210 4.874504 3.815988 2.840864 0.000000 3.953204 4.738856 3.453406 5.184813 2.193384 3.462575 2.170156 1.096555 2.772808 5.839331 5.493441 4.668280 4.161423 4.939240 6.672590 6.369588 6.914531 5.561876 4.968575 2.524262 0.000000 4.670298 6.418196 4.908556 7.092319 2.186848 3.477177 4.146764 2.765184 1.096988 8.024559 7.149847 3.943880 2.171056 3.452963 8.896194 8.112458 8.939448 6.935903 6.802416 4.886149 2.561999 0.000000 5.139042 2.769775 3.926609 2.177377 6.483003 6.281766 4.124266 5.495054 7.874790 1.097478 3.434926 7.548330 8.880950 8.735624 2.178467 3.917166 3.442297 3.500672 2.369084 3.471746 5.995304 8.260222 0.000000 3.248147 2.749445 2.935894 2.177389 4.781803 4.170784 3.689710 4.548575 6.006340 3.432683 1.096816 5.031601 6.603792 6.178939 3.918708 2.177954 3.444299 2.838582 3.815076 3.998164 5.375161 6.672157 4.340433 0.000000 2.613325 4.917639 3.958943 5.979733 3.462371 2.168260 4.822401 4.628706 3.941033 7.332096 5.904761 1.094400 3.462443 2.184475 8.404908 7.188383 8.346902 4.524403 5.588405 5.886624 5.601872 5.037978 7.676638 5.025879 0.000000 5.335293 7.612821 6.124505 8.464676 3.449897 3.943705 5.883757 4.684467 2.166382 9.621808 8.361550 3.442111 1.095549 2.190115 10.560630 9.422310 10.473872 7.797503 8.122019 6.838405 4.879842 2.505248 9.922711 7.617896 4.362525 0.000000 4.587587 7.041210 5.778041 8.032548 3.938735 3.448400 6.141077 5.372100 3.439070 9.350317 7.869047 2.165075 2.189279 1.095621 10.366132 9.047498 10.234772 6.864555 7.654066 7.227080 6.019121 4.349520 9.694526 6.965536 2.525407 2.510555 0.000000 6.951966 4.743539 5.772641 3.451978 8.109187 8.018959 5.789079 7.042835 9.430254 2.178661 3.917968 9.277983 10.484794 10.414688 1.096089 3.438814 2.179246 5.382873 4.722070 5.017856 7.373315 9.710510 2.504647 5.014783 9.423042 11.487018 11.375373 0.000000 5.697062 4.731266 5.150307 3.451149 6.826825 6.498375 5.489907 6.334136 7.937704 3.915787 2.175624 7.375299 8.641034 8.385220 3.437747 1.096097 2.180226 4.975753 5.590110 5.398503 6.881541 8.402930 5.013255 2.505307 7.421711 9.566823 9.159677 4.346455 0.000000 7.175310 5.473651 6.244432 3.945618 8.257548 8.113683 6.339470 7.395076 9.464693 3.444448 3.444476 9.216878 10.392248 10.278122 2.181145 2.183427 1.095819 5.944532 5.935569 5.815616 7.758283 9.779226 4.348364 4.350140 9.329142 11.342991 11.159915 2.513703 2.514595 0.000000 C16H13N 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,8,7,2,4,5,3,6,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;;s1s5;s3;s5s7;s5;s4;s4;s6;s9;s12s13;s10;s11;s15s16;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3740030 0.2148687 0.2109511 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= 8256 NPrTT= 42591 LenC2= 7374 LenP2D= 24597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.133282489094 -671.215871351385 -0.082588862291 -671.328604123304 -0.112732771919 -671.332154643085 -0.003550519781 -671.346553293558 -0.014398650473 -671.347235736527 -0.000682442968 -671.347260544770 -0.000024808243 -671.347271945443 -0.000011400673 -671.347400264993 -0.000128319550 -671.347400153357 0.000000111636 -671.347400644179 -0.000000490822 -671.347400845161 -0.000000200982 -671.347400867127 -0.000000021966 -671.347400868315 -0.000000001188 -671.347400868385 -0.000000000070 -671.347400868392 -0.000000000007 -671.347400868398 -0.000000000006 -671.347400868 17 6.678141838912e+02 -3.614050627985e+03 1.247138942325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 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= 8.61D-15 1.08D-09 XBig12= 6.02D+02 1.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.61D-15 1.08D-09 XBig12= 1.05D+02 2.01D+00. 90 vectors produced by pass 2 Test12= 8.61D-15 1.08D-09 XBig12= 5.02D-01 7.11D-02. 90 vectors produced by pass 3 Test12= 8.61D-15 1.08D-09 XBig12= 1.37D-04 9.48D-04. 66 vectors produced by pass 4 Test12= 8.61D-15 1.08D-09 XBig12= 3.22D-08 1.70D-05. 8 vectors produced by pass 5 Test12= 8.61D-15 1.08D-09 XBig12= 5.64D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 8.61D-15 1.08D-09 XBig12= 1.36D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.841 -26.985 144.558 15.736 -0.124 123.018 482.702 -75.265 314.929 51.884 3.936 241.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1768.500S 2017-07-12T04:08:04.000+02:00 -13.99473 -9.94764 -9.94172 -9.92470 -9.92370 -9.91545 -9.91454 -9.91445 -9.91407 -9.91360 -9.90724 -9.90550 -9.90455 -9.90413 -9.90371 -9.90194 -9.90071 -0.86601 -0.77949 -0.77280 -0.73500 -0.71378 -0.67750 -0.67304 -0.67161 -0.62777 -0.57709 -0.56100 -0.54511 -0.54348 -0.52224 -0.47682 -0.46461 -0.45769 -0.44210 -0.41448 -0.40916 -0.39948 -0.39333 -0.38586 -0.37661 -0.37033 -0.36511 -0.35884 -0.35143 -0.34213 -0.31860 -0.31522 -0.30883 -0.30530 -0.29460 -0.29253 -0.27576 -0.23066 -0.22426 -0.21571 -0.21077 -0.20246 -0.08374 -0.05130 -0.03773 -0.03402 -0.02053 0.03462 0.09324 0.09668 0.09895 0.10455 0.11332 0.12148 0.13001 0.13129 0.13308 0.13604 0.14088 0.14763 0.15578 0.16340 0.16589 0.17664 0.18627 0.19278 0.20886 0.21972 0.22033 0.23230 0.23658 0.24162 0.24569 0.25705 0.26839 0.27308 0.28109 0.29084 0.29524 0.30656 0.31741 0.32357 0.32789 0.33041 0.33728 0.34628 0.34897 0.35271 0.35503 0.35628 0.36572 0.36683 0.37321 0.37565 0.38284 0.38821 0.39696 0.40223 0.40541 0.40953 0.41367 0.41856 0.42843 0.43404 0.43850 0.44278 0.45479 0.46901 0.47407 0.49859 0.49992 0.50874 0.52181 0.53973 0.54651 0.56599 0.58888 0.59155 0.61620 0.62270 0.62868 0.62937 0.64981 0.65634 0.67014 0.68036 0.69168 0.72014 0.74136 0.75207 0.75647 0.81004 0.81334 0.87126 0.90220 0.90852 0.92100 0.92846 0.93568 0.94909 0.96515 0.98011 0.99387 1.00379 1.01980 1.03990 1.05284 1.07977 1.11721 1.13350 1.15210 1.16809 1.17537 1.19912 1.21836 1.25544 1.29070 1.32820 1.36730 1.42381 1.46320 1.48863 1.51171 22.27200 22.35095 22.46976 22.53483 22.54871 22.55808 22.56822 22.58660 22.64169 22.66280 22.67573 22.68257 22.68873 22.74416 22.77026 22.77808 31.56759 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 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 -0.031751 -0.666227 0.138400 0.500516 0.428012 -0.109736 -0.311179 -0.307010 -0.391614 -0.443384 -0.380734 -0.325220 -0.250404 -0.222548 -0.223234 -0.223151 -0.248271 0.250739 0.218075 0.242864 0.241829 0.233640 0.230997 0.247646 0.263253 0.229542 0.231610 0.224645 0.225035 0.227658 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 N C C C C C C C C C C C C C C C C -0.031751 -0.197413 0.138400 0.500516 0.428012 -0.109736 -0.068315 -0.065180 -0.157974 -0.212387 -0.133088 -0.061967 -0.020862 0.009063 0.001412 0.001884 -0.020613 0.00000 1.59289730e-01 7.28832347e-01 2.92582484e-01 2.68841238e+02 -2.69854134e+01 1.44557904e+02 1.57357686e+01 -1.23640824e-01 1.23017815e+02 -7.9955 -2.3588 -0.0005 -0.0004 0.0006 10.3700 16.5130 24.4880 47.3309 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 16.0592 24.4693 47.3190 117.1569 172.6354 188.5383 228.7509 283.7412 317.6858 396.2148 404.6849 409.6627 453.1903 479.8060 506.8763 511.1597 518.6868 591.1969 613.0179 618.8263 670.6186 703.8705 718.6526 748.9982 758.3974 773.2546 796.1057 816.0017 849.1534 855.3992 874.0480 888.1059 915.8001 932.8564 956.5347 965.1782 978.4499 988.2991 990.5414 995.8627 996.5166 1017.1205 1027.0028 1080.4533 1109.4027 1145.7758 1159.6415 1166.0676 1171.7416 1187.4843 1205.3941 1225.3863 1237.7025 1266.2069 1283.6532 1305.4052 1332.2326 1366.4610 1383.0174 1404.1881 1419.7478 1440.5003 1456.0821 1460.1409 1483.6696 1503.1347 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