Gaussian 09 GINC-KIMIK2065 CBGUSER 000097393 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17818.inp" -scrdir="/scratch/" chk=000097393.chk nprocshared=4 mem=3GB #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 000097393 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 8 11 5 11 4 6 9 7 18 19 6 8 20 12 13 10 10 21 22 16 14 23 15 24 17 25 17 26 27 28 29 30 1.3656 1.3625 1.374 1.3149 1.4937 1.4024 1.4004 1.5146 1.0992 1.099 1.4022 1.3871 1.0854 1.3836 1.3834 1.3895 1.3991 1.088 1.0828 1.471 1.3949 1.0861 1.3948 1.0859 1.3949 1.0862 1.3949 1.0861 1.094 1.0941 1.0941 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 4 4 6 3 3 3 7 7 18 2 2 6 3 3 5 4 4 12 1 1 5 3 3 10 8 8 9 1 1 2 7 7 14 7 7 15 12 12 17 13 13 17 11 11 11 27 27 28 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 11 11 6 9 9 7 18 19 18 19 19 6 8 8 5 20 20 12 13 13 5 10 10 10 21 21 9 22 22 2 16 16 14 23 23 15 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 103.5825 103.3151 119.3117 119.4487 121.2396 113.8501 109.9112 109.948 109.428 109.4397 103.783 131.4431 109.6574 118.8994 118.0281 121.4364 120.5355 119.1773 119.1792 121.6435 107.7874 127.4732 124.7394 121.4558 120.1408 118.4033 115.6377 122.3285 122.0338 115.6575 115.923 128.419 119.1805 121.386 119.4335 119.1814 121.3903 119.4283 119.9963 120.0035 120.0002 119.9996 120.0077 119.9927 110.5751 110.5702 110.7727 108.5153 108.1622 108.1575 119.9988 119.998 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 11 11 5 5 6 6 6 9 9 9 4 4 9 9 4 4 6 6 3 3 18 18 19 19 2 2 8 8 2 2 6 6 4 4 13 13 4 4 12 12 1 1 5 5 3 3 21 21 1 1 1 2 2 2 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 11 11 5 5 11 11 4 4 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 5 10 2 16 6 8 1 16 7 18 19 7 18 19 5 20 5 20 10 21 10 21 12 13 12 13 12 13 3 20 3 20 1 10 1 10 14 23 14 23 15 24 15 24 9 22 9 22 8 22 8 22 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 30 -0.0387 179.9935 0.0411 179.8288 -179.9952 -0.0021 -0.0248 -179.781 90.0048 -33.1521 -146.7947 -89.9984 146.8446 33.202 179.9899 0.0467 -0.0068 -179.95 -179.9959 -0.0551 0.0007 179.9416 89.9984 -89.9797 -146.5816 33.4403 -33.4787 146.5433 -179.9962 -0.0525 0.0111 179.9548 0.0268 179.9957 -179.979 -0.0101 -179.9752 0.0767 0.0022 -179.9458 179.9778 -0.0675 0.0003 179.955 179.9666 -0.0186 0.0039 -179.9813 0.0009 179.9861 -179.9409 0.0442 -60.2404 59.9694 179.86 119.5153 -120.2749 -0.3844 -0.0053 -179.993 179.9438 -0.0439 0.0002 179.9892 -179.9554 0.0336 0.0058 -179.988 179.9935 -0.0003 -0.0032 179.9906 -179.9923 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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= 7350 LenP2D= 24499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00184 0.00978 0.01584 0.01679 0.01775 0.01918 0.02048 0.02103 0.02109 0.02141 0.02157 0.02161 0.02164 0.02182 0.02185 0.02190 0.02203 0.02241 0.02260 0.02301 0.02369 0.03424 0.04713 0.06313 0.07487 0.07633 0.10141 0.12007 0.13365 0.15579 0.15828 0.15996 0.15998 0.16005 0.16007 0.16020 0.16032 0.16045 0.16252 0.16683 0.20107 0.21901 0.22012 0.22286 0.22745 0.23516 0.24250 0.24469 0.24912 0.25854 0.29713 0.31243 0.31921 0.33525 0.33875 0.33895 0.34350 0.34354 0.34401 0.35077 0.35260 0.35269 0.35280 0.35294 0.35310 0.35343 0.35664 0.37131 0.39994 0.42150 0.42457 0.43061 0.43806 0.45195 0.45666 0.45928 0.46769 0.46879 0.47646 0.47894 0.48603 0.49393 0.59851 RFO step: Lambda=-4.88725799D-08. 1 2 3 0.00221572 0.00000228 0.00000000 0.00000130 0.00000002 0.00000002 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 A53 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 2.67453 2.72572 2.69472 2.49951 2.89058 2.67436 2.70175 2.88848 2.09389 2.09443 2.66371 2.68537 2.06876 2.67791 2.68261 2.64569 2.67025 2.07077 2.06556 2.81287 2.67324 2.07395 2.66760 2.07264 2.67017 2.07119 2.67484 2.07130 2.08746 2.08762 2.07864 2.07078 1.80685 1.84041 2.09978 2.08855 2.09446 2.00805 1.89306 1.90525 1.90752 1.89383 1.84966 2.28345 1.90440 2.09534 2.06467 2.11694 2.10158 2.10623 2.10848 2.06823 1.88183 2.24944 2.15191 2.13733 2.06890 2.07693 2.02264 2.13382 2.12673 1.99129 2.02995 2.26195 2.11049 2.08437 2.08833 2.10803 2.08280 2.09234 2.09586 2.09182 2.09551 2.09869 2.09126 2.09323 1.93739 1.93740 1.90426 1.87464 1.90508 1.90448 2.08507 2.09929 2.09883 -0.00035 3.13802 -0.00032 -3.14127 3.14138 -0.00102 0.00083 -3.14151 2.30197 0.16004 -1.84780 -0.86985 -3.01178 1.26356 3.10737 -0.03405 -0.00389 3.13788 -3.10562 0.04509 0.00584 -3.12663 2.25293 -0.91299 -1.89609 1.22118 0.11338 -3.05254 3.14033 -0.00144 -0.00038 3.14103 0.00085 -3.13773 -3.14145 0.00316 3.11448 -0.02579 -0.00333 3.13958 -3.11352 0.03513 0.00427 -3.13028 -3.13929 0.00035 -0.00138 3.13826 -0.00310 3.14043 3.12933 -0.01032 -1.03375 1.04997 -3.13385 2.10860 -2.09086 0.00850 0.00045 3.14121 3.14072 -0.00171 -0.00232 3.13983 3.13218 -0.00885 0.00157 3.14109 -3.13919 0.00033 -0.00064 -3.14016 3.14039 0.00087 -0.00009 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0.00004 -0.00003 -0.00007 -0.00001 0.00005 -0.00009 -0.00011 -0.00005 0.00000 0.00015 -0.00156 -0.00156 -0.00158 -0.00149 -0.00149 -0.00150 0.00008 -0.00005 0.00000 -0.00012 -0.00001 0.00005 0.00006 0.00013 0.00178 0.00161 0.00185 0.00168 0.00173 0.00157 0.00000 0.00013 -0.00007 0.00005 0.00008 0.00002 0.00013 0.00008 -0.00027 -0.00029 -0.00010 -0.00013 0.00024 0.00029 0.00008 0.00012 -0.00008 -0.00014 -0.00001 -0.00007 -0.00006 0.00000 -0.00012 -0.00006 -0.00088 -0.00090 -0.00084 -0.00104 -0.00105 -0.00100 0.00005 0.00005 0.00007 0.00007 0.00000 0.00002 -0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00006 -0.00001 -0.00008 -0.00003 -0.00011 -0.00009 -0.00004 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00004 0.00005 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00008 -0.00005 -0.00003 0.00002 0.00013 0.00003 -0.00010 0.00003 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-0.00008 -0.00006 -0.00006 -0.00001 -0.00016 -0.00001 0.00005 0.00005 0.00005 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00006 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00017 -0.00014 -0.00002 0.00011 0.00018 0.00006 -0.00018 -0.00005 -0.00014 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00011 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00007 0.00007 -0.00002 -0.00001 0.00003 0.00031 0.00017 -0.00030 -0.00026 -0.00006 0.00006 0.00015 0.00011 -0.00219 -0.00217 -0.00214 -0.00216 -0.00214 -0.00210 -0.00012 0.00015 -0.00015 0.00012 -0.00005 -0.00008 -0.00002 -0.00005 0.00301 0.00264 0.00319 0.00282 0.00289 0.00253 0.00029 0.00002 0.00017 -0.00010 -0.00024 -0.00011 -0.00014 -0.00001 -0.00039 -0.00055 -0.00003 -0.00020 0.00044 0.00045 0.00008 0.00009 0.00001 0.00013 -0.00015 -0.00003 0.00017 0.00004 0.00020 0.00007 -0.00213 -0.00210 -0.00201 -0.00208 -0.00206 -0.00197 -0.00003 -0.00012 0.00013 0.00005 -0.00007 0.00002 -0.00007 0.00002 0.00005 0.00009 0.00013 0.00017 0.00000 -0.00003 -0.00009 -0.00013 2.67445 2.72566 2.69466 2.49949 2.89042 2.67435 2.70180 2.88853 2.09393 2.09444 2.66370 2.68542 2.06876 2.67796 2.68258 2.64571 2.67022 2.07078 2.06556 2.81287 2.67318 2.07395 2.66764 2.07263 2.67021 2.07118 2.67480 2.07130 2.08747 2.08759 2.07864 2.07077 1.80689 1.84043 2.09994 2.08841 2.09444 2.00816 1.89325 1.90531 1.90734 1.89378 1.84952 2.28348 1.90438 2.09533 2.06469 2.11690 2.10159 2.10613 2.10858 2.06823 1.88181 2.24945 2.15192 2.13735 2.06888 2.07692 2.02263 2.13383 2.12673 1.99127 2.03003 2.26189 2.11049 2.08431 2.08838 2.10801 2.08284 2.09232 2.09586 2.09183 2.09549 2.09872 2.09121 2.09326 1.93740 1.93744 1.90421 1.87464 1.90501 1.90456 2.08505 2.09928 2.09885 -0.00004 3.13818 -0.00062 -3.14153 3.14132 -0.00097 0.00098 -3.14140 2.29978 0.15787 -1.84994 -0.87201 -3.01392 1.26146 3.10724 -0.03390 -0.00405 3.13800 -3.10567 0.04501 0.00582 -3.12668 2.25594 -0.91035 -1.89290 1.22400 0.11627 -3.05001 3.14062 -0.00142 -0.00021 3.14093 0.00061 -3.13784 -3.14159 0.00314 3.11410 -0.02634 -0.00337 3.13938 -3.11308 0.03557 0.00435 -3.13019 -3.13929 0.00048 -0.00154 3.13823 -0.00293 3.14048 3.12953 -0.01025 -1.03588 1.04787 -3.13587 2.10652 -2.09292 0.00653 0.00042 3.14109 3.14085 -0.00166 -0.00239 3.13985 3.13211 -0.00883 0.00162 3.14117 -3.13905 0.00050 -0.00064 -3.14019 3.14030 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.007595 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090146e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 8 11 5 11 4 6 9 7 18 19 6 8 20 12 13 10 10 21 22 16 14 23 15 24 17 25 17 26 27 28 29 30 1.4153 1.4424 1.426 1.3227 1.5296 1.4152 1.4297 1.5285 1.108 1.1083 1.4096 1.421 1.0947 1.4171 1.4196 1.4 1.413 1.0958 1.093 1.4885 1.4146 1.0975 1.4116 1.0968 1.413 1.096 1.4155 1.0961 1.1046 1.1047 1.1 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 4 4 6 3 3 3 7 7 18 2 2 6 3 3 5 4 4 12 1 1 5 3 3 10 8 8 9 1 1 2 7 7 14 7 7 15 12 12 17 13 13 17 11 11 11 27 27 28 14 14 15 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 11 11 6 9 9 7 18 19 18 19 19 6 8 8 5 20 20 12 13 13 5 10 10 10 21 21 9 22 22 2 16 16 14 23 23 15 24 24 17 25 25 17 26 26 27 28 29 28 29 29 15 30 30 103.5249 105.4479 120.3085 119.6651 120.0038 115.0528 108.4645 109.1626 109.2931 108.5085 105.9779 130.8318 109.1139 120.0543 118.2969 121.2916 120.4115 120.6782 120.8069 118.5006 107.8207 128.8834 123.2956 122.4598 118.539 118.9991 115.8888 122.2586 121.8525 114.0926 116.3073 129.6001 120.922 119.4256 119.6523 120.7811 119.3355 119.8821 120.0838 119.8522 120.0639 120.2464 119.8203 119.9334 111.0044 111.005 109.1059 107.4092 109.1531 109.1188 119.4656 120.2804 120.2538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 11 11 5 5 6 6 6 9 9 9 4 4 9 9 4 4 6 6 3 3 18 18 19 19 2 2 8 8 2 2 6 6 4 4 13 13 4 4 12 12 1 1 5 5 3 3 21 21 1 1 1 2 2 2 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 11 11 5 5 11 11 4 4 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 5 10 2 16 6 8 1 16 7 18 19 7 18 19 5 20 5 20 10 21 10 21 12 13 12 13 12 13 3 20 3 20 1 10 1 10 14 23 14 23 15 24 15 24 9 22 9 22 8 22 8 22 27 28 29 27 28 29 17 25 17 25 17 26 17 26 15 30 15 30 14 30 14 -0.0198 179.795 -0.0183 -179.9815 179.9876 -0.0586 0.0476 -179.9951 131.8931 9.1696 -105.8713 -49.8388 -172.5624 72.3968 178.0391 -1.9508 -0.2232 179.787 -177.9389 2.5837 0.3346 -179.1429 129.0834 -52.3105 -108.6378 69.9683 6.4964 -174.8976 179.9275 -0.0826 -0.022 179.9679 0.0489 -179.7787 -179.9916 0.1809 178.4466 -1.4775 -0.1911 179.8848 -178.3913 2.0126 0.2445 -179.3516 -179.8683 0.02 -0.0792 179.8092 -0.1775 179.9337 179.2976 -0.5912 -59.2295 60.1588 -179.5564 120.8141 -119.7976 0.4872 0.0258 179.9779 179.9498 -0.0981 -0.1332 179.899 179.4607 -0.5071 0.0898 179.971 -179.8622 0.019 -0.0366 -179.9179 179.9312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266475 0.000000 4.081639 3.737387 0.000000 5.574110 5.022298 1.493726 0.000000 2.223995 1.374001 2.404392 3.775105 0.000000 3.542634 2.530717 1.402408 2.499808 1.402224 0.000000 6.339576 5.748756 2.520847 1.514566 4.575337 3.348685 0.000000 1.365591 2.257020 2.731666 4.225300 1.387089 2.402122 5.032156 0.000000 3.672017 4.139713 1.400396 2.499834 2.787882 2.442317 3.349002 2.360132 0.000000 2.470666 3.592766 2.441999 3.798490 2.459905 2.857810 4.594339 1.389458 1.399074 0.000000 1.362480 1.314943 4.446917 5.869625 2.109303 3.495421 6.609106 2.143617 4.448821 3.506602 0.000000 6.903567 6.692193 3.335672 2.500255 5.451944 4.394852 1.383550 5.611922 3.662936 4.894236 7.381206 0.000000 6.834488 5.843641 3.335446 2.500173 4.895295 3.661174 1.383426 5.627783 4.393995 5.484466 6.853037 2.415866 0.000000 7.873547 7.611032 4.567593 3.782060 6.466425 5.461242 2.396184 6.656483 4.891728 6.003458 8.301538 1.394860 2.789708 0.000000 7.813058 6.876774 4.567412 3.781970 6.004548 4.890218 2.396069 6.669867 5.460706 6.493664 7.835639 2.789655 1.394838 2.415995 0.000000 2.402593 2.509341 5.917407 7.332308 3.560517 4.922455 8.041875 3.526453 5.874573 4.822848 1.470982 8.807004 8.207456 9.671804 9.129215 0.000000 8.287692 7.692887 5.072518 4.281360 6.706751 5.667903 2.766793 7.127841 5.668385 6.719319 8.507273 2.415948 2.415961 1.394888 1.394879 9.820089 0.000000 6.009171 5.099282 2.134869 1.099158 4.009915 2.640719 2.146979 4.721166 3.346822 4.529024 6.099722 3.339221 2.640095 4.497084 4.005358 7.521373 4.761294 0.000000 6.065725 5.798373 2.135242 1.099037 4.495013 3.347542 2.147039 4.707892 2.642958 4.016006 6.526306 2.640471 3.339002 4.005705 4.496931 7.992428 4.761399 1.729636 0.000000 4.389820 2.864680 2.175453 2.725879 2.165835 1.085392 3.427500 3.391849 3.430845 3.943200 4.056834 4.674234 3.370869 5.635904 4.612702 5.372544 5.610501 2.473486 3.691339 0.000000 4.588616 5.225780 2.162202 2.705147 3.875915 3.424925 3.407685 3.349971 1.088042 2.142298 5.478453 3.353693 4.655278 4.597883 5.618300 6.875626 5.594645 3.671542 2.453067 4.327688 0.000000 2.804401 4.424124 3.431522 4.675381 3.440036 3.940537 5.403962 2.170744 2.176440 1.082785 4.063144 5.484454 6.382339 6.540507 7.309848 5.199735 7.379457 5.474515 4.726973 5.025919 2.491266 0.000000 6.838405 6.938109 3.407799 2.716450 5.618433 4.671129 2.158437 5.543986 3.361701 4.598290 7.491371 1.086055 3.403817 2.148029 3.875672 8.925373 3.396308 3.677391 2.464301 5.135321 2.755317 5.026301 0.000000 6.713524 5.400997 3.407443 2.716400 4.614869 3.358732 2.158278 5.572570 4.669400 5.662744 6.535711 3.403762 1.085946 3.875615 2.147863 7.840495 3.396172 2.463826 3.677076 2.770493 5.116518 6.652942 4.307518 0.000000 8.494370 8.449708 5.372580 4.652893 7.278442 6.358396 3.382605 7.310261 5.471651 6.524850 9.037351 2.154223 3.875895 1.086187 3.400316 10.389864 2.154213 5.440029 4.707653 6.626978 5.014384 6.912666 2.471719 4.961799 0.000000 8.394479 7.244118 5.372328 4.652772 6.536899 5.469556 3.382437 7.331962 6.357363 7.312347 8.264501 3.875766 2.154185 3.400197 1.086111 9.476587 2.154063 4.707201 5.439764 5.026479 6.609561 8.169340 4.961780 2.471587 4.297205 0.000000 2.704161 3.208239 6.393093 7.825978 4.127059 5.489438 8.677058 3.910423 6.230827 5.100708 2.119379 9.423044 8.953453 10.376056 9.951527 1.094014 10.619931 8.001085 8.378533 5.996663 7.181560 5.347345 9.443116 8.589871 11.071619 10.355319 0.000000 2.702209 3.212002 6.396899 7.830594 4.130494 5.493994 8.393635 3.911168 6.232903 5.101062 2.119361 9.041954 8.552800 9.803190 9.353927 1.094071 9.948513 8.130901 8.501701 6.002543 7.183551 5.346099 9.157441 8.277211 10.452316 9.692450 1.775964 0.000000 3.328737 2.676156 6.366637 7.694251 3.962398 5.206770 8.370733 4.264050 6.537072 5.627102 2.121900 9.251210 8.372519 10.076084 9.275835 1.094111 10.087428 7.752469 8.437552 5.444655 7.584213 6.125464 9.474570 7.883883 10.861671 9.509571 1.772049 1.772043 0.000000 9.168205 8.580371 6.125347 5.367332 7.655321 6.672146 3.852766 8.061863 6.672652 7.666191 9.371312 3.400062 3.400097 2.154012 2.154059 10.634234 1.085972 5.826019 5.826129 6.588342 6.573582 8.279711 4.291591 4.291477 2.480939 2.480854 11.475387 10.693607 10.880230 0.000000 1.2266018 0.2203863 0.2072165 -9.91449 -9.91319 -9.90717 -9.90664 -9.90551 -9.90487 -9.89965 -9.89934 -9.89782 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4.615077 7.974664 4.846902 1.769810 0.000000 4.470432 2.899244 2.193322 2.782777 2.178907 1.094742 4.035530 3.447407 3.465227 3.990673 4.113856 5.293572 4.344399 6.492441 5.739785 5.443536 6.684406 2.374354 3.397259 0.000000 4.681165 5.296674 2.177574 2.735434 3.893862 3.445072 2.827608 3.383799 1.095803 2.167668 5.604868 3.392252 3.371629 4.287338 4.268949 7.025973 4.667918 3.793906 2.937659 4.358797 0.000000 2.877354 4.505224 3.487048 4.754332 3.478235 3.989025 5.137355 2.188252 2.195816 1.093047 4.198444 5.891851 5.307783 6.690083 6.179183 5.364654 6.823051 5.612619 5.034893 5.083712 2.521313 0.000000 7.939882 7.766595 3.987839 2.759714 6.401934 5.248564 2.177332 6.534490 4.251505 5.634143 8.509948 1.097486 3.433848 2.177568 3.915857 9.995991 3.441463 3.404618 2.346488 5.518619 3.634722 6.139968 0.000000 5.939523 5.499153 2.905031 2.763149 4.390206 3.505183 2.178017 4.733070 3.429122 4.364238 6.247371 3.432163 1.096792 3.918369 2.176790 7.613575 3.443794 2.936993 3.821523 3.761471 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0.000000 3.410130 2.691744 6.461594 7.816835 4.038195 5.270165 8.884560 4.363348 6.639857 5.744694 2.120711 10.166558 8.822117 11.239543 10.034642 1.099969 11.184582 7.779409 8.315303 5.481015 7.702617 6.270908 10.430316 7.953099 12.222308 10.189996 1.796513 1.796199 0.000000 9.586647 9.649869 6.294128 5.475148 8.370024 7.426794 3.946924 8.327988 6.277263 7.382913 10.247492 3.444441 3.444815 2.181474 2.183415 11.641452 1.095807 5.919256 5.921608 7.740557 5.604882 7.656552 4.347799 4.349146 2.514610 2.514508 12.274784 11.735587 12.130470 0.000000 1.5948121 0.1901339 0.1881739 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= 190 191 191 191 191 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 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= 7225 LenP2D= 24051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.03D-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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.126885781662 -708.175649832079 -0.048764050417 -708.333122306844 -0.157472474765 -707.811511912927 0.521610393917 -708.358508291677 -0.546996378750 -708.410777643159 -0.052269351482 -708.411528087845 -0.000750444686 -708.411551784767 -0.000023696922 -708.411567936090 -0.000016151324 -708.411585409784 -0.000017473694 -708.411585449141 -0.000000039357 -708.411585637273 -0.000000188132 -708.411585715651 -0.000000078378 -708.411585729497 -0.000000013846 -708.411585729844 -0.000000000347 -708.411585729880 -0.000000000035 -708.411585729881 -0.000000000001 -708.411585730 17 7.061625905495e+02 -3.796700019996e+03 1.307899251612e+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= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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. -4.41196442e-02 4.29634098e-01 -2.29691720e-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 8 7 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 -0.019157193 0.027634964 -0.022265266 -0.015127375 -0.025593452 0.005882752 0.001715668 -0.010018047 0.008453332 0.010768443 0.004333410 0.015151215 0.039509930 0.000094960 0.016844280 -0.002916142 -0.002928465 0.000163604 -0.024542215 0.014236763 0.022803680 0.022134172 0.035028347 -0.007535034 -0.004330721 0.012723825 -0.008712301 -0.001347466 0.002571076 -0.002421978 -0.032748136 -0.038593633 0.004614818 0.009494625 0.009685556 -0.011792576 0.004586240 -0.017563426 -0.000466739 0.006289971 0.008190035 -0.008709221 0.002319276 -0.013108868 0.000123053 -0.006109460 -0.007250543 0.000488689 0.009660998 -0.005023769 -0.008171170 -0.000998663 -0.005482016 0.002610921 0.001102079 0.006003833 -0.001786462 0.001906019 -0.004461999 0.003604239 0.004182221 0.003356175 0.000666296 -0.002771311 0.005380639 -0.003766676 -0.002645749 0.006301787 0.001599782 -0.004288517 -0.002327446 0.005045381 0.003758899 0.003824633 -0.004304313 0.001809209 -0.006632022 0.000029084 -0.006044731 0.004519207 0.000426341 -0.002727682 0.000885019 -0.006953371 0.001556778 -0.003244419 0.002312550 0.004960832 -0.002542125 -0.003934908 0.039509930 0.011903809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.430746886660 -708.430815485922 -0.000068599262 -708.430815416904 0.000000069017 -708.430815729624 -0.000000312720 -708.430815788078 -0.000000058453 -708.430815797910 -0.000000009832 -708.430815798371 -0.000000000461 -708.430815798443 -0.000000000073 -708.430815798448 -0.000000000005 -708.430815798 9 7.048841050764e+02 -3.747764712105e+03 1.284283168355e+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= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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 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 -18.830850 -14.008284 -9.999169 -9.965677 -9.940800 -9.921529 -9.920189 -9.916238 -9.914227 -9.912587 -9.911661 -9.908499 -9.906542 -9.905860 -9.905328 -9.904641 -9.902487 -1.026987 -0.854826 -0.789487 -0.775518 -0.725271 -0.701872 -0.683190 -0.673000 -0.656283 -0.616307 -0.561015 -0.554643 -0.544163 -0.533402 -0.522631 -0.466555 -0.456286 -0.448442 -0.425965 -0.424830 -0.411368 -0.404576 -0.400892 -0.383448 -0.375170 -0.371826 -0.368725 -0.364810 -0.355091 -0.349864 -0.330486 -0.318411 -0.310217 -0.306194 -0.297891 -0.295055 -0.290477 -0.236958 -0.226276 -0.223590 -0.218809 -0.209304 -0.063432 -0.038982 -0.038286 -0.030338 -0.008333 0.060358 0.086569 0.091624 0.095131 0.099972 0.102340 0.112260 0.130215 0.131638 0.135379 0.138974 0.140703 0.146374 0.150573 0.155565 0.163005 0.169804 0.172609 0.174572 0.184050 0.188747 0.214892 0.219069 0.230839 0.236910 0.245835 0.250073 0.261580 0.263742 0.270529 0.272272 0.287828 0.294536 0.300418 0.311184 0.326526 0.332599 0.334218 0.339771 0.344740 0.350081 0.354181 0.360586 0.365086 0.367805 0.372880 0.374131 0.385347 0.394706 0.398747 0.401373 0.411861 0.415404 0.422114 0.427781 0.430231 0.442182 0.448826 0.460466 0.474430 0.481139 0.486474 0.504678 0.516983 0.524636 0.530494 0.548036 0.585782 0.597645 0.613261 0.617051 0.627142 0.635033 0.639023 0.647692 0.655982 0.689347 0.701806 0.712688 0.745995 0.757856 0.784782 0.801717 0.813736 0.866448 0.873231 0.895965 0.908999 0.918788 0.922245 0.925101 0.960171 0.981816 0.993362 1.006239 1.026445 1.037258 1.051700 1.069549 1.084037 1.105204 1.109409 1.144311 1.172395 1.195300 1.211277 1.252440 1.279767 1.339145 1.357297 1.387494 1.430387 1.465715 1.487930 1.741760 22.289876 22.361633 22.424815 22.533412 22.544531 22.557293 22.575656 22.614415 22.629324 22.640908 22.674253 22.692250 22.716306 22.774721 22.779614 31.533269 41.517780 29.115564 22.046231 15.955803 15.953106 15.952662 15.956033 15.954857 15.955861 15.955257 15.953905 15.955053 15.955715 15.955943 15.955791 15.956338 15.955024 15.954691 2.369301 2.224101 1.516066 1.505457 1.555685 1.530375 1.655149 1.604544 1.657317 1.634262 1.551885 1.689001 1.472971 1.640107 1.510680 1.286942 1.471636 1.309871 1.241768 1.301754 1.261349 1.303464 1.299816 1.507838 1.110717 1.183208 1.165510 1.297893 1.600365 1.388473 1.451858 1.281181 1.544329 1.419533 1.524362 1.429984 1.368528 1.992673 1.144542 1.244145 1.382965 1.322617 1.619509 1.377804 1.520591 1.561167 1.808762 1.870159 1.780517 1.436890 1.498067 1.449489 1.277849 1.445795 1.260529 1.166301 1.141710 1.392922 1.552203 1.196473 1.216673 1.425700 1.318112 1.450416 1.079489 1.499520 1.403292 1.292670 1.103529 1.003930 1.490664 1.189272 1.200705 1.274681 1.356470 1.396413 1.230559 1.294483 1.392541 1.299635 1.544433 1.368278 1.743658 1.515496 1.630389 1.771523 1.817331 1.854532 2.019697 1.613880 1.901092 1.899535 2.013431 1.691381 1.876056 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13245 0.85918 0.96050 0.90453 1.04107 1.18071 1.18185 0.23482 0.39397 0.36455 1.15984 0.83022 0.89316 0.76438 0.90563 0.94523 1.05458 -0.01485 0.29691 0.24623 1.17441 0.81400 0.75466 0.39786 0.88964 0.80873 0.87693 -0.10449 0.04906 -0.19479 1.17422 0.81410 0.71814 0.74121 0.86270 0.93439 0.89795 0.10358 0.28443 0.18638 1.17433 0.81395 0.76171 0.38998 0.88959 0.83115 0.88635 -0.01095 0.17156 0.05582 1.17435 0.81399 0.74665 0.58802 0.89710 0.82261 0.90592 0.17658 0.22486 0.22935 1.17442 0.81400 0.75653 0.39358 0.87705 0.88485 0.81066 -0.07479 -0.18913 0.05135 1.17437 0.81388 0.76920 0.32997 0.77505 0.88640 0.90170 -0.04678 0.11866 0.06252 1.17438 0.81404 0.75049 0.56244 0.91508 0.81245 0.88271 0.12761 0.22460 0.08390 1.17433 0.81412 0.74708 0.55914 0.89449 0.82427 0.91397 0.04085 0.20791 0.18202 1.17460 0.81394 0.79718 0.31606 0.91901 0.78147 0.77204 -0.06967 0.15779 0.11828 1.17440 0.81406 0.75153 0.55653 0.88907 0.89770 0.82425 0.09999 0.22074 0.22260 1.17439 0.81403 0.75150 0.55635 0.90622 0.89000 0.81703 0.14797 0.15983 0.16079 1.17442 0.81415 0.75538 0.52239 0.89922 0.89172 0.81157 0.13477 0.07582 0.14257 1.17442 0.81414 0.75583 0.52354 0.88541 0.89999 0.81763 0.00471 0.15206 0.19655 1.17414 0.81436 0.72534 0.71343 0.86253 0.93833 0.95449 0.15839 0.20636 0.21732 1.17442 0.81417 0.75471 0.53636 0.90054 0.88046 0.82155 0.13160 0.03684 0.19831 0.51063 0.25947 0.51060 0.26358 0.51270 0.22792 0.51405 0.23889 0.51156 0.23776 0.51656 0.25149 0.51523 0.24373 0.51627 0.25856 0.51615 0.25866 0.50402 0.24785 0.50402 0.24787 0.50455 0.23605 0.51592 0.25593 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 O N 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 -0.253626 -0.081343 0.533979 -0.717114 0.036520 -0.579408 0.501486 0.215023 -0.347690 -0.358196 0.219305 -0.450869 -0.378096 -0.222006 -0.224281 -0.764681 -0.248971 0.229902 0.225816 0.259386 0.247055 0.250684 0.231949 0.241041 0.225169 0.225192 0.248128 0.248102 0.259398 0.228148 0.00000 6.18947177e-02 2.11001399e-01 -3.12821273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1573 0.5363 -0.7951 0.9719 -84.7015 -95.9692 -99.2606 3.8722 1.6154 2.9091 8.6089 -2.6588 -5.9502 3.8722 1.6154 2.9091 -66.3459 6.2827 4.0058 12.2430 -3.4790 -34.5921 12.1357 4.3234 -6.6478 3.9781 -5798.5738 -533.9640 -573.2255 -1.8197 -42.4947 -194.8003 18.8223 89.3252 -9.0254 -1152.4302 -1276.7491 -172.9303 84.6740 33.4779 -86.9973 0 -708.4308158 9.248E-9 2.88E-5 6.400535,-1.9767234,-4.4238116,2.8789089,1.2010011,2.1628148 C01 [X(C15H13N1O1)] 0.0618947 0.2110014 -0.3128213 @ 0.000109575 -0.000025324 0.000045178 -0.000015755 0.000028871 -0.000043291 0.000029777 -0.000002970 0.000027335 -0.000018143 -0.000004221 -0.000047769 0.000024042 -0.000024942 0.000067631 -0.000049661 -0.000015175 -0.000030158 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AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000097393 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18945.inp" -scrdir="/scratch/" chk=000097393-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097393 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000143 0.000045 0.080127 0.031666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.014576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.1666444933 196 460 196 59 59 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321111 0.000000 4.187230 3.805633 0.000000 5.715460 5.126525 1.529627 0.000000 2.292037 1.425985 2.425076 3.835795 0.000000 3.625744 2.578529 1.415211 2.554893 1.409574 0.000000 6.554504 6.229681 2.579971 1.528518 4.902372 3.745384 0.000000 1.415300 2.319450 2.792174 4.320932 1.421039 2.452060 5.159654 0.000000 3.751322 4.201973 1.429706 2.559015 2.798345 2.463827 3.092270 2.384186 0.000000 2.539859 3.659979 2.491841 3.876779 2.482697 2.895979 4.453780 1.400040 1.413036 0.000000 1.442387 1.322682 4.560287 6.015407 2.188083 3.573783 7.014458 2.244638 4.560162 3.624339 0.000000 7.671381 7.506795 3.733741 2.560237 6.140599 5.000273 1.417090 6.267644 3.992556 5.374187 8.242462 0.000000 6.581100 6.284257 3.125685 2.564007 5.054199 4.056031 1.419578 5.284652 3.525144 4.668651 7.016544 2.437859 0.000000 8.654296 8.621103 4.923343 3.865171 7.259538 6.183521 2.463645 7.286810 5.012131 6.308734 9.297858 1.414619 2.821607 0.000000 7.700094 7.575313 4.475638 3.864202 6.362151 5.443483 2.461497 6.456554 4.645144 5.716261 8.225800 2.818380 1.411634 2.442898 0.000000 2.489813 2.544620 6.047856 7.493713 3.658807 5.017345 8.490235 3.642257 6.006670 4.963146 1.488506 9.727178 8.432665 10.764428 9.605742 0.000000 8.671669 8.655809 5.229023 4.379367 7.359324 6.373148 2.851116 7.373711 5.291184 6.462255 9.295132 2.449820 2.451373 1.412996 1.415465 10.714240 0.000000 6.131086 5.115342 2.154321 1.108036 4.010610 2.606671 2.164089 4.809001 3.454839 4.643592 6.178340 3.200906 2.929130 4.427753 4.231359 7.609612 4.846237 0.000000 6.156632 5.660247 2.163592 1.108327 4.380050 3.176180 2.154141 4.777587 2.935665 4.242166 6.508067 2.611923 3.455782 4.024524 4.615077 7.974663 4.846902 1.769809 0.000000 4.470431 2.899244 2.193323 2.782777 2.178907 1.094742 4.035530 3.447407 3.465227 3.990673 4.113856 5.293572 4.344399 6.492441 5.739785 5.443536 6.684406 2.374354 3.397259 0.000000 4.681165 5.296674 2.177573 2.735434 3.893862 3.445071 2.827608 3.383798 1.095803 2.167667 5.604867 3.392252 3.371629 4.287338 4.268949 7.025972 4.667917 3.793906 2.937659 4.358797 0.000000 2.877354 4.505223 3.487048 4.754333 3.478234 3.989024 5.137356 2.188251 2.195817 1.093047 4.198444 5.891852 5.307783 6.690083 6.179183 5.364653 6.823051 5.612619 5.034894 5.083712 2.521313 0.000000 7.939882 7.766595 3.987839 2.759714 6.401934 5.248565 2.177333 6.534490 4.251505 5.634144 8.509949 1.097486 3.433848 2.177568 3.915858 9.995992 3.441464 3.404618 2.346489 5.518619 3.634723 6.139969 0.000000 5.939522 5.499152 2.905031 2.763150 4.390206 3.505182 2.178018 4.733070 3.429122 4.364238 6.247370 3.432163 1.096794 3.918370 2.176791 7.613575 3.443794 2.936993 3.821523 3.761471 3.591932 5.094506 4.340627 0.000000 9.560140 9.596130 5.840364 4.737679 8.215093 7.137425 3.452554 8.192174 5.856726 7.143919 10.253532 2.178519 3.917613 1.096024 3.438500 11.725234 2.179334 5.305312 4.700378 7.445795 5.035716 7.445828 2.503150 5.014372 0.000000 7.979745 7.873626 5.162251 4.738281 6.765858 5.972055 3.451193 6.844596 5.293582 6.196162 8.471055 3.914453 2.175539 3.437283 1.096084 9.774625 2.180203 5.013939 5.585045 6.252245 5.010018 6.616299 5.011935 2.503152 4.346382 0.000000 2.782088 3.258593 6.540835 8.001669 4.236030 5.601035 9.052611 4.028779 6.376969 5.249618 2.148163 10.212288 9.116242 11.288733 10.303324 1.104635 11.334688 8.192477 8.357796 6.087710 7.349727 5.520177 10.390129 8.373882 12.200840 10.538804 0.000000 2.788840 3.253719 6.540132 8.010028 4.234515 5.598311 8.856650 4.032144 6.377916 5.253203 2.148235 10.110192 8.642283 11.044829 9.714052 1.104719 10.869718 8.168583 8.578745 6.082830 7.348165 5.525391 10.471931 7.781106 12.024647 9.772145 1.780685 0.000000 3.410131 2.691744 6.461595 7.816836 4.038195 5.270165 8.884561 4.363349 6.639858 5.744695 2.120711 10.166559 8.822118 11.239544 10.034642 1.099970 11.184582 7.779409 8.315303 5.481016 7.702617 6.270907 10.430316 7.953099 12.222308 10.189996 1.796513 1.796199 0.000000 9.586647 9.649868 6.294128 5.475148 8.370024 7.426794 3.946923 8.327988 6.277263 7.382913 10.247491 3.444441 3.444814 2.181474 2.183414 11.641452 1.095807 5.919255 5.921608 7.740557 5.604882 7.656552 4.347800 4.349146 2.514610 2.514508 12.274784 11.735587 12.130470 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,14,15,12,13,9,10,4,6,11,7,3,5,8,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s1s5;s3;s8s9;s1s2;s7;s7;s12;s13;s11;s14s15;s4;s4;s6;s9;s10;s12;s13;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5948122 0.1901339 0.1881739 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= 7225 LenP2D= 24051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.03D-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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.174086148391 -708.211470968517 -0.037384820126 -708.354697510148 -0.143226541631 -707.863896597462 0.490800912686 -708.382694664209 -0.518798066747 -708.429585523395 -0.046890859185 -708.430676779755 -0.001091256360 -708.430733035388 -0.000056255633 -708.430748357637 -0.000015322249 -708.430808736478 -0.000060378841 -708.430808830249 -0.000000093770 -708.430809053579 -0.000000223330 -708.430809150818 -0.000000097240 -708.430809171621 -0.000000020803 -708.430809172644 -0.000000001022 -708.430809172670 -0.000000000026 -708.430809172679 -0.000000000010 -708.430809173 17 7.048841805211e+02 -3.747764825802e+03 1.284283191615e+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= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 8.69D-15 1.08D-09 XBig12= 4.69D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.12D+02 1.55D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 4.92D-01 8.39D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 2.51D-04 1.52D-03. 65 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 3.27D-08 2.13D-05. 12 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 5.08D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.29D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.52D-15 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.740 -3.802 128.919 -21.939 0.557 122.337 422.120 -2.000 270.173 -55.811 14.643 244.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1572S 2017-06-27T16:57:34.000+02:00 -18.83085 -14.00828 -9.99916 -9.96568 -9.94081 -9.92153 -9.92020 -9.91623 -9.91423 -9.91260 -9.91167 -9.90850 -9.90654 -9.90586 -9.90532 -9.90464 -9.90248 -1.02699 -0.85482 -0.78949 -0.77552 -0.72527 -0.70187 -0.68319 -0.67300 -0.65628 -0.61631 -0.56102 -0.55464 -0.54416 -0.53340 -0.52263 -0.46655 -0.45629 -0.44844 -0.42596 -0.42483 -0.41137 -0.40458 -0.40089 -0.38345 -0.37517 -0.37183 -0.36872 -0.36481 -0.35509 -0.34986 -0.33049 -0.31841 -0.31022 -0.30619 -0.29789 -0.29505 -0.29048 -0.23695 -0.22628 -0.22359 -0.21881 -0.20931 -0.06343 -0.03898 -0.03829 -0.03034 -0.00833 0.06036 0.08657 0.09162 0.09514 0.09998 0.10234 0.11227 0.13021 0.13164 0.13538 0.13897 0.14071 0.14637 0.15059 0.15557 0.16300 0.16981 0.17261 0.17457 0.18404 0.18874 0.21489 0.21906 0.23083 0.23691 0.24583 0.25008 0.26159 0.26375 0.27053 0.27226 0.28790 0.29454 0.30044 0.31120 0.32652 0.33261 0.33421 0.33977 0.34473 0.35008 0.35417 0.36056 0.36507 0.36781 0.37290 0.37412 0.38537 0.39472 0.39873 0.40138 0.41185 0.41541 0.42212 0.42779 0.43026 0.44218 0.44883 0.46049 0.47443 0.48115 0.48650 0.50469 0.51699 0.52463 0.53052 0.54804 0.58578 0.59763 0.61327 0.61707 0.62715 0.63504 0.63902 0.64770 0.65595 0.68935 0.70181 0.71269 0.74602 0.75786 0.78479 0.80172 0.81374 0.86646 0.87323 0.89597 0.90900 0.91878 0.92222 0.92509 0.96018 0.98180 0.99336 1.00625 1.02647 1.03726 1.05170 1.06956 1.08400 1.10519 1.10943 1.14432 1.17239 1.19528 1.21126 1.25245 1.27975 1.33914 1.35730 1.38751 1.43038 1.46572 1.48793 1.74175 22.28988 22.36163 22.42482 22.53341 22.54453 22.55729 22.57565 22.61441 22.62932 22.64091 22.67425 22.69225 22.71630 22.77472 22.77961 31.53328 41.51778 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 O N 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 -0.253646 -0.081379 0.533826 -0.717097 0.036431 -0.579333 0.501616 0.215031 -0.347597 -0.358188 0.219367 -0.450864 -0.378173 -0.222022 -0.224310 -0.764650 -0.248954 0.229896 0.225826 0.259381 0.247054 0.250676 0.231931 0.241025 0.225179 0.225223 0.248119 0.248085 0.259395 0.228153 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 O N C C C C C C C C C C C C C C C -0.253646 -0.081379 0.533826 -0.261375 0.036431 -0.319953 0.501616 0.215031 -0.100543 -0.107512 0.219367 -0.218933 -0.137148 0.003157 0.000913 -0.009051 -0.020801 0.00000 8.13755025e-02 -2.86664256e-01 -2.39545073e-01 2.55739525e+02 -3.80227379e+00 1.28919220e+02 -2.19389798e+01 5.57109625e-01 1.22336768e+02 -8.6882 -0.0006 -0.0005 0.0004 3.8184 6.4484 18.8084 23.9922 53.4409 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 15.5242 23.3904 53.4383 94.0419 112.1014 175.8995 187.2332 224.7838 272.3521 280.8729 325.0478 352.6249 404.3101 429.3480 446.2240 469.4112 499.0738 558.0775 586.0945 617.6158 625.2213 660.6789 670.4062 704.1617 732.7122 756.5288 775.6428 797.9643 816.1800 829.3318 833.8548 855.4725 891.0361 914.8722 926.9373 952.7655 963.8694 977.7414 990.6243 995.6842 1008.5351 1026.6285 1047.2844 1081.3618 1096.7448 1130.2564 1150.0487 1171.3417 1183.3681 1187.7675 1206.1828 1217.5709 1251.0798 1274.3198 1297.8683 1334.1875 1382.4283 1394.2960 1399.2500 1433.5976 1440.6951 1455.1829 1459.3724 1463.1186 1466.3598 1484.0849 1562.9203 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