Gaussian 09 GINC-KIMIK2072 CBGUSER 000210673 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61499999999984 0 1 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1787.inp" -scrdir="/scratch/" chk=000210673.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210673 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 16 32 16 5 7 13 11 7 8 11 9 10 20 21 10 22 23 24 25 12 16 26 27 14 15 17 28 18 29 19 30 19 31 1.7228 1.3778 0.9943 1.207 1.3752 1.393 1.4366 1.3756 1.4077 1.4831 1.4195 1.4858 1.5618 1.1092 1.1044 1.5644 1.1048 1.1051 1.1017 1.1007 1.4839 1.5037 1.1173 1.121 1.4068 1.4097 1.3961 1.0895 1.3936 1.0949 1.3967 1.091 1.3987 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 5 5 7 4 7 7 8 4 4 6 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 6 11 11 11 16 16 26 4 4 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 1 1 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 7 13 13 11 8 11 11 6 9 9 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 12 12 16 26 27 26 27 27 14 15 15 17 28 28 18 29 29 3 12 12 19 30 30 19 31 31 17 18 18 112.9444 110.0804 120.5852 129.3336 107.2369 111.6834 106.2183 142.0591 107.1292 139.562 113.2704 103.5773 111.4403 112.091 112.1034 111.5471 106.2253 102.5231 112.4512 112.305 111.0749 111.3004 107.2434 108.851 110.1284 110.4665 110.0799 110.3308 106.9758 109.3345 121.5619 129.0996 111.6064 109.8528 110.5981 108.905 110.2314 105.4513 119.501 119.6995 120.7995 119.4791 120.9391 119.5786 119.5061 120.1056 120.3872 119.6355 109.0681 131.267 119.1625 120.315 120.522 119.1416 120.3613 120.497 119.0429 119.0502 121.9069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 32 32 7 13 5 5 13 13 5 5 7 7 4 4 8 8 11 11 7 7 7 11 11 11 7 7 8 8 4 4 4 6 6 6 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 6 6 6 11 11 26 26 27 27 4 4 15 15 4 4 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 5 5 7 7 7 7 13 13 13 13 11 11 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 12 11 11 6 9 6 9 14 15 14 15 6 12 4 9 4 9 10 20 21 10 20 21 5 12 5 12 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 16 26 27 16 26 27 2 3 2 3 2 3 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 1.3643 179.6075 -0.1255 -179.8278 0.2353 -177.213 179.904 2.4557 -159.6239 20.4396 20.7376 -159.1989 -0.0341 -179.3752 -178.4883 -0.2896 -0.246 177.9526 2.0878 122.7994 -118.2953 -175.1665 -54.4549 64.4504 0.1758 179.4524 177.5187 -3.2047 175.7026 -64.9343 56.1432 -1.6429 117.7202 -121.2023 -3.059 117.7063 -124.3438 -123.3207 -2.5555 115.3944 117.6929 -121.5418 -3.5919 2.873 -117.9221 124.2408 -117.4479 121.757 3.9199 123.131 2.3359 -115.5012 -127.9974 111.1048 -4.8905 52.8038 -68.094 175.9107 129.4374 -52.5942 -109.1137 68.8546 6.1221 -175.9096 -179.182 1.4711 0.7538 -178.5931 179.4338 -0.9385 -0.5019 179.1259 -0.4221 179.8441 178.9338 -0.8 -0.0755 179.9852 -179.7022 0.3585 179.9634 -0.1559 -0.3033 179.5773 -179.7117 0.4076 0.2275 -179.6532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9000 LenP2D= 29220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00154 0.00358 0.00442 0.01186 0.01220 0.01464 0.01505 0.01754 0.01991 0.02011 0.02051 0.02075 0.02101 0.02119 0.02130 0.02135 0.02139 0.02160 0.03240 0.03514 0.03812 0.04370 0.05017 0.05100 0.05311 0.05953 0.06018 0.06652 0.07301 0.07559 0.07898 0.08123 0.09086 0.10305 0.10999 0.13139 0.15326 0.15983 0.15990 0.16001 0.16043 0.17413 0.21930 0.22002 0.22522 0.23202 0.23885 0.24010 0.24326 0.24946 0.25003 0.25091 0.25474 0.25976 0.26072 0.26392 0.28553 0.31271 0.31533 0.31879 0.32104 0.32427 0.32741 0.33131 0.33188 0.33244 0.33492 0.33633 0.34086 0.34266 0.34661 0.34750 0.34755 0.35061 0.39314 0.40210 0.40942 0.41767 0.41996 0.44849 0.45459 0.45781 0.46135 0.46607 0.47939 0.49044 0.50272 0.52067 1.01782 RFO step: Lambda=-7.41776178D-08. 1 2 3 0.00150837 0.00000240 0.00000000 0.00000154 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.44749 2.65445 1.88184 2.35954 2.66611 2.62605 2.69517 2.59006 2.63345 2.85514 2.69984 2.85107 2.97783 2.08440 2.09441 2.97996 2.09576 2.08862 2.08769 2.08600 2.84048 2.87603 2.09628 2.08591 2.67884 2.67942 2.66648 2.06393 2.66203 2.06306 2.65880 2.06685 2.66242 2.06669 1.90428 1.92786 2.07431 2.28098 1.83459 1.94239 1.85011 2.49066 1.87820 2.42273 1.98224 1.77996 1.96664 1.94709 1.95210 1.94184 1.87696 1.76036 1.94807 1.99251 1.94394 1.94373 1.87549 1.87965 1.89744 1.96177 1.89462 1.95018 1.87870 1.93391 2.06542 2.28371 1.99936 1.93894 1.91564 1.85884 1.89606 1.84805 2.10830 2.08251 2.09235 2.09663 2.11082 2.07566 2.09581 2.07374 2.11363 2.12715 1.91688 2.23892 2.07983 2.10029 2.10305 2.08169 2.09963 2.10186 2.08093 2.08223 2.12002 0.00033 3.12045 -0.01432 3.13570 0.01287 -3.13652 -3.13845 -0.00466 -2.98350 0.14999 0.16850 -2.98120 0.01038 -3.11498 3.13048 -0.00551 -0.00606 3.14113 0.23038 2.32595 -1.84384 -2.91922 -0.82365 1.28974 -0.00289 3.11981 -3.13672 -0.01402 2.92866 -1.28842 0.84268 -0.22104 1.84506 -2.30702 -0.36205 1.68756 -2.51761 -2.46778 -0.41817 1.65985 1.71589 -2.51768 -0.43966 0.35462 -1.69683 2.51721 -1.71448 2.51725 0.44811 2.47534 0.42389 -1.64525 -2.22508 1.95097 -0.08691 0.93658 -1.17055 3.07475 2.96308 -0.20174 -1.16929 1.94908 0.81433 -2.35049 -3.13925 0.01580 0.01050 -3.11764 -3.14081 -0.00236 -0.00725 3.13120 -0.00593 -3.14048 3.12248 -0.01208 -0.00048 -3.13994 -3.13886 0.00486 -3.14037 -0.00191 -0.00582 3.13263 -3.13961 0.00513 -0.00015 -3.13860 0.00003 -0.00006 -0.00003 -0.00010 0.00003 -0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00017 0.00001 -0.00003 -0.00012 0.00004 -0.00004 0.00009 0.00003 0.00005 0.00000 -0.00004 -0.00006 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00011 -0.00034 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0.00027 0.00026 0.00034 0.00022 0.00021 -0.00281 -0.00298 -0.00259 -0.00279 -0.00296 -0.00257 -0.00048 -0.00021 -0.00038 -0.00010 -0.00043 -0.00015 -0.00003 -0.00006 0.00002 0.00000 0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00006 -0.00014 -0.00005 -0.00006 0.00007 -0.00004 0.00007 0.00003 0.00007 -0.00001 -0.00004 -0.00002 -0.00010 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00016 0.00013 -0.00006 0.00000 -0.00003 0.00002 0.00000 0.00007 -0.00008 0.00001 0.00007 -0.00004 0.00004 -0.00005 -0.00002 0.00004 -0.00008 0.00008 0.00005 -0.00006 -0.00003 -0.00003 -0.00012 0.00011 -0.00006 0.00010 -0.00001 0.00006 -0.00011 0.00004 0.00024 -0.00007 0.00001 0.00010 -0.00011 -0.00020 0.00004 -0.00006 0.00002 -0.00001 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-0.00068 -0.00075 -0.00077 -0.00070 -0.00077 -0.00079 0.00037 0.00043 0.00042 0.00054 0.00060 0.00059 0.00052 0.00059 0.00058 -0.00352 -0.00394 -0.00327 -0.00339 -0.00382 -0.00314 0.00041 0.00059 0.00065 0.00084 0.00037 0.00056 -0.00006 -0.00011 0.00003 -0.00002 0.00008 0.00009 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 3.44762 2.65448 1.88180 2.35945 2.66605 2.62605 2.69521 2.59019 2.63355 2.85518 2.69979 2.85101 2.97768 2.08437 2.09443 2.97991 2.09577 2.08862 2.08769 2.08600 2.84059 2.87568 2.09635 2.08595 2.67883 2.67941 2.66653 2.06391 2.66205 2.06307 2.65875 2.06682 2.66239 2.06666 1.90429 1.92788 2.07424 2.28102 1.83457 1.94225 1.85009 2.49082 1.87820 2.42272 1.98223 1.78002 1.96673 1.94687 1.95233 1.94174 1.87691 1.76037 1.94792 1.99266 1.94394 1.94367 1.87553 1.87957 1.89744 1.96181 1.89460 1.95029 1.87867 1.93392 2.06491 2.28420 1.99973 1.93885 1.91539 1.85901 1.89620 1.84768 2.10834 2.08245 2.09237 2.09662 2.11082 2.07566 2.09583 2.07372 2.11364 2.12711 1.91675 2.23910 2.07975 2.10030 2.10310 2.08160 2.09967 2.10192 2.08087 2.08216 2.12015 0.00012 3.12042 -0.01441 3.13601 0.01289 -3.13805 -3.13890 -0.00666 -2.98337 0.15003 0.16913 -2.98066 0.01051 -3.11476 3.12928 -0.00560 -0.00600 -3.14088 0.23070 2.32662 -1.84333 -2.92091 -0.82499 1.28825 -0.00301 3.11957 -3.13490 -0.01232 2.93010 -1.28704 0.84411 -0.22122 1.84483 -2.30720 -0.36248 1.68707 -2.51812 -2.46847 -0.41892 1.65908 1.71519 -2.51844 -0.44045 0.35499 -1.69640 2.51763 -1.71394 2.51785 0.44870 2.47586 0.42447 -1.64468 -2.22860 1.94703 -0.09017 0.93318 -1.17437 3.07161 2.96348 -0.20115 -1.16864 1.94992 0.81470 -2.34994 -3.13931 0.01570 0.01053 -3.11765 -3.14074 -0.00227 -0.00727 3.13120 -0.00596 -3.14050 3.12249 -0.01205 -0.00049 -3.13997 -3.13889 0.00481 -3.14037 -0.00191 -0.00583 3.13263 -3.13959 0.00514 -0.00011 -3.13857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.007786 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.820163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 17 17 18 18 19 16 32 16 5 7 13 11 7 8 11 9 10 20 21 10 22 23 24 25 12 16 26 27 14 15 17 28 18 29 19 30 19 31 1.8243 1.4047 0.9958 1.2486 1.4108 1.3896 1.4262 1.3706 1.3936 1.5109 1.4287 1.5087 1.5758 1.103 1.1083 1.5769 1.109 1.1053 1.1048 1.1039 1.5031 1.5219 1.1093 1.1038 1.4176 1.4179 1.411 1.0922 1.4087 1.0917 1.407 1.0937 1.4089 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 5 5 7 4 7 7 8 4 4 6 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 6 11 11 11 16 16 26 4 4 14 13 13 17 13 13 18 2 2 3 14 14 19 15 15 19 1 1 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 7 13 13 11 8 11 11 6 9 9 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 12 12 16 26 27 26 27 27 14 15 15 17 28 28 18 29 29 3 12 12 19 30 30 19 31 31 17 18 18 109.1073 110.4582 118.8493 130.6903 105.1141 111.291 106.0037 142.7042 107.6127 138.8122 113.5739 101.9842 112.6802 111.5603 111.8473 111.2594 107.5418 100.8613 111.6159 114.1623 111.3797 111.3674 107.4574 107.6962 108.7155 112.4012 108.5535 111.7373 107.6419 110.8049 118.3397 130.8472 114.5551 111.0933 109.7583 106.5035 108.6362 105.8857 120.7967 119.319 119.8827 120.1282 120.9411 118.9263 120.081 118.8167 121.102 121.8769 109.8289 128.2807 119.1652 120.3375 120.496 119.272 120.3 120.4279 119.2286 119.3029 121.4683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 32 32 7 13 5 5 13 13 5 5 7 7 4 4 8 8 11 11 7 7 7 11 11 11 7 7 8 8 4 4 4 6 6 6 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 5 6 6 6 11 11 26 26 27 27 4 4 15 15 4 4 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 5 5 7 7 7 7 13 13 13 13 11 11 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 12 11 11 6 9 6 9 14 15 14 15 6 12 4 9 4 9 10 20 21 10 20 21 5 12 5 12 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 16 26 27 16 26 27 2 3 2 3 2 3 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 0.019 178.7889 -0.8206 179.6621 0.7375 -179.7092 -179.8201 -0.2668 -170.9418 8.5936 9.6546 -170.8099 0.5945 -178.4751 179.3632 -0.3159 -0.3475 -180.0265 13.1999 133.2672 -105.6442 -167.2591 -47.1919 73.8967 -0.1658 178.7518 -179.7208 -0.8032 167.7999 -73.821 48.282 -12.6647 105.7144 -132.1825 -20.7442 96.6903 -144.2482 -141.3936 -23.9591 95.1024 98.3132 -144.2523 -25.1908 20.3183 -97.2212 144.2258 -98.2325 144.228 25.675 141.8264 24.2868 -94.2661 -127.4878 111.7825 -4.9794 53.6619 -67.0678 176.1703 169.7718 -11.5589 -66.9955 111.6738 46.6574 -134.6733 -179.8656 0.9054 0.6015 -178.6274 -179.9554 -0.1352 -0.4157 179.4045 -0.3397 -179.9363 178.9047 -0.6919 -0.0275 -179.9053 -179.8436 0.2787 -179.9297 -0.1097 -0.3337 179.4862 -179.8865 0.2937 -0.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.716996 0.000000 10.787741 2.236038 0.000000 5.928358 5.433236 5.005848 0.000000 6.737072 4.316135 4.304371 1.375235 0.000000 8.131258 4.384136 3.192861 2.253256 2.280440 0.000000 6.892308 5.495291 4.496975 1.393037 2.268772 1.407663 0.000000 9.279662 4.940299 3.128229 3.596869 3.761845 1.483143 2.392487 0.000000 7.242766 6.649082 5.285701 2.701671 3.749726 2.416999 1.485845 2.542709 0.000000 8.796187 6.333556 4.558949 3.771701 4.441442 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3.509396 3.127730 4.864302 6.293375 4.301215 5.690487 5.442931 4.151616 4.144354 1.785209 0.000000 9.211628 6.641720 4.481710 4.199717 4.878074 2.945342 2.928942 2.195639 2.194501 1.104759 4.252276 5.323361 5.174637 5.260211 6.416460 5.275374 6.542446 7.503424 7.540887 2.379967 3.058577 3.059445 2.371787 0.000000 9.618067 7.325288 5.410323 4.677968 5.425193 3.318293 3.296232 2.242200 2.234852 1.103865 4.744036 5.803840 5.638994 5.545625 6.993407 6.000480 6.833377 8.052129 7.967202 2.840587 2.439813 2.433399 2.823556 1.782748 0.000000 9.874717 2.670446 3.110808 4.227991 3.157633 3.068349 4.204940 3.781071 5.421422 5.229789 2.165657 1.109301 5.483285 6.621070 5.863643 2.122737 7.864876 7.234979 8.113180 3.891722 3.732606 5.823713 6.312719 5.761128 5.928493 0.000000 9.051124 2.543762 3.241782 3.904858 2.534299 3.519600 4.354619 4.645462 5.788366 5.878083 2.144655 1.103818 4.941487 6.273032 4.954097 2.146708 7.371523 6.283582 7.358940 4.715868 4.948678 6.345817 6.465408 6.219127 6.777092 1.766149 0.000000 4.957501 8.472443 7.095050 2.724707 4.117575 4.176410 2.791901 4.924512 2.589259 4.163262 4.773882 6.260595 2.189636 1.092186 3.450183 7.175735 2.162116 3.922240 3.415000 5.832154 5.414386 2.464066 2.331514 4.592022 4.690806 6.708287 6.615531 0.000000 4.980863 6.486649 6.169632 2.658032 2.422853 4.586772 4.036809 6.076851 5.304296 6.377778 3.777102 4.579343 2.166682 3.435322 1.091723 5.674118 3.923834 2.182908 3.430097 6.630049 6.641348 5.695858 5.454425 6.675085 7.329854 5.277123 4.146392 4.343943 0.000000 2.925871 10.473248 9.270947 4.647675 5.867695 6.523820 5.154145 7.396931 5.052040 6.609321 6.850140 8.262220 3.444522 2.178601 3.926006 9.263168 1.093729 3.445812 2.176624 8.271734 7.887216 4.851312 4.569158 6.916687 7.088021 8.764225 8.377357 2.491806 5.017544 0.000000 2.928223 8.970900 8.612553 4.628102 4.853532 6.817691 5.942407 8.233751 6.871153 8.209453 6.221061 7.098969 3.442234 3.923886 2.176007 8.183275 3.444980 1.093646 2.177556 8.879108 8.798169 7.079737 6.740208 8.468542 9.074623 7.747463 6.627446 5.015811 2.524425 4.345540 0.000000 12.099337 0.995829 2.393014 6.568787 5.476694 5.210603 6.444707 5.492142 7.508700 6.869649 4.495446 3.267644 7.806303 9.007410 8.025181 1.969914 10.228733 9.372642 10.374187 4.836682 5.802546 8.269737 8.138132 6.859047 7.640703 3.559202 3.486974 9.119521 7.275728 11.160229 9.740670 0.000000 0.7186457 0.1450747 0.1236300 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 8951 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.45D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.79447513506 -1259.79117789446 0.003297240598 -1260.05531214516 -0.264134250706 -1259.96920039785 0.086111747311 -1260.15186574706 -0.182665349213 -1260.15978418622 -0.007918439158 -1260.16072560069 -0.000941414469 -1260.16097125242 -0.000245651729 -1260.16097926501 -0.000008012589 -1260.16108124515 -0.000101980138 -1260.16108088292 0.000000362229 -1260.16108147099 -0.000000588077 -1260.16108170910 -0.000000238106 -1260.16108175208 -0.000000042982 -1260.16108175481 -0.000000002727 -1260.16108175492 -0.000000000106 -1260.16108175492 -0.000000000010 -1260.16108175494 -0.000000000015 -1260.16108175 18 1.255834132012e+03 -5.842383415962e+03 1.884641784047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60247716e-01 6.38645744e-01 -1.12313747e-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 31 32 17 8 8 7 7 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 0.046654641 -0.008589724 -0.003168860 -0.001879850 -0.030886944 -0.001631505 -0.020958322 0.062028011 -0.023816439 0.004700583 0.017326483 -0.004514762 -0.010789199 -0.027232492 0.007065074 0.019728249 -0.002545974 -0.002195799 -0.015200550 -0.010234120 0.005706581 -0.014946527 0.004917964 -0.003835498 0.010217265 0.006041298 -0.003507949 -0.001794624 0.007107030 -0.002183932 0.020608570 0.008978864 -0.002815138 0.004231718 -0.014369107 0.019469752 -0.016516243 0.000303966 0.000532332 -0.004757594 0.004564558 -0.000094560 -0.011376569 -0.005420438 0.000874216 0.010182469 -0.046285587 0.019160506 0.002335609 0.006596301 -0.000031647 0.000938788 -0.005874721 -0.000072884 -0.022939624 0.004036432 0.001583891 0.001926642 0.001606867 0.003210119 -0.001551632 0.000788825 0.000994756 0.001430438 0.002119076 0.000189696 0.001936647 0.001157480 -0.000485450 0.000016562 0.000644596 -0.001146852 0.000314720 0.002293280 0.000317413 -0.000830549 0.000217996 -0.005547223 -0.003032073 0.011645035 -0.004935569 -0.000838958 0.001603492 0.000330784 -0.000732245 0.003044062 0.000369552 0.001768370 0.001035371 0.000211057 0.001011659 -0.001236490 -0.000258450 0.000141628 0.004618609 0.000226788 0.062028011 0.012782453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1260.17712634624 -1260.17714706680 -0.000020720557 -1260.17714701380 0.000000052997 -1260.17714716303 -0.000000149231 -1260.17714721690 -0.000000053873 -1260.17714722219 -0.000000005286 -1260.17714722237 -0.000000000186 -1260.17714722242 -0.000000000046 -1260.17714722248 -0.000000000057 -1260.17714722 9 1.255090868934e+03 -5.807605790458e+03 1.867681706627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703414 -18.817058 -18.775589 -14.085376 -14.020629 -10.047873 -9.969154 -9.967051 -9.940335 -9.937879 -9.930559 -9.928002 -9.926780 -9.925616 -9.922691 -9.919060 -9.908067 -9.904014 -9.902925 -9.182429 -7.008177 -6.994451 -6.994146 -1.023983 -0.965422 -0.944192 -0.820252 -0.793838 -0.776347 -0.753489 -0.710629 -0.699070 -0.680555 -0.660075 -0.640775 -0.587162 -0.575657 -0.554297 -0.542296 -0.515746 -0.509745 -0.486846 -0.450614 -0.443287 -0.436055 -0.429442 -0.426185 -0.416173 -0.409604 -0.397770 -0.395015 -0.386618 -0.369811 -0.367833 -0.355064 -0.348006 -0.345466 -0.343711 -0.332578 -0.330076 -0.321272 -0.313379 -0.308138 -0.293181 -0.283540 -0.269707 -0.250022 -0.245249 -0.241176 -0.239466 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0.09433 0.04117 0.15708 0.05997 0.04922 0.04347 -0.02376 -0.05552 0.01106 0.03566 -0.49325 0.05989 -0.11939 -0.08509 -0.07260 0.06256 -0.16620 0.28869 0.00040 -0.00110 0.00235 -0.00580 -0.01371 -0.01298 0.04690 -0.00477 0.01755 -0.02238 -0.02338 0.00372 -0.02709 -0.03916 -0.01041 -0.00976 0.00122 0.00215 0.00188 0.00009 -0.00871 0.00555 -0.00117 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97457 1.01040 1.08750 0.92836 1.78259 1.80251 1.80247 0.22887 0.22732 0.22792 0.66675 0.92030 0.91342 0.58088 0.95597 0.98229 1.13238 0.85936 0.95489 0.89195 1.06183 1.17843 1.20149 0.28616 0.41673 0.42998 1.13254 0.85915 0.97755 0.85333 1.22864 1.08981 1.05668 0.42837 0.32552 0.27881 1.15924 0.83092 0.83037 0.75390 0.97402 0.95717 1.12655 0.12970 0.12427 0.39049 1.16004 0.82995 0.90229 0.85634 0.87922 1.00996 0.93539 0.01955 0.21150 0.31119 1.17431 0.81383 0.74573 0.46986 0.89631 0.89950 0.82383 0.01097 -0.06866 0.21702 1.17432 0.81401 0.75720 0.31040 0.89471 0.85563 0.83888 -0.02028 -0.05674 0.19916 1.17426 0.81420 0.72210 0.65986 0.90872 0.84191 0.92131 0.17055 0.10575 0.19401 1.17427 0.81420 0.72335 0.64178 0.89777 0.84706 0.92584 0.14142 0.11535 0.21635 1.17435 0.81422 0.72503 0.64633 0.81216 0.90272 0.91983 0.05446 0.18287 0.22204 1.17432 0.81401 0.75887 0.36907 0.86108 0.89934 0.82551 -0.07143 0.03754 0.20590 1.17417 0.81415 0.72462 0.68973 0.87635 0.94453 0.89803 0.10727 0.20452 0.15614 1.17436 0.81411 0.76640 0.30538 0.81253 0.95320 0.81943 -0.06711 -0.19359 0.19864 1.17433 0.81407 0.75095 0.53887 0.91097 0.93457 0.78655 0.01469 0.15600 0.25543 1.17435 0.81407 0.75275 0.55325 0.93418 0.92526 0.76427 0.08529 0.14997 0.22835 1.17472 0.81395 0.81163 0.24060 0.82097 0.76008 0.82802 0.11850 0.09926 0.13261 1.17437 0.81408 0.75185 0.53582 0.92801 0.91873 0.77170 0.06847 0.02216 0.23127 1.17438 0.81408 0.75324 0.53043 0.90980 0.93923 0.76700 -0.03781 0.10553 0.23271 1.17449 0.81400 0.74940 0.65073 0.75474 0.94564 0.83581 -0.04475 -0.01578 0.25190 0.51016 0.23046 0.51289 0.26803 0.51098 0.25820 0.51227 0.24722 0.51447 0.25027 0.51523 0.26236 0.50227 0.23066 0.50185 0.21746 0.51708 0.22758 0.50817 0.19486 0.51146 0.23485 0.51121 0.23192 0.47278 0.14878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N 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 -0.059985 -0.413207 -0.230404 -0.276617 -0.115436 0.017314 0.232702 -0.512674 -0.497395 -0.454005 0.125776 -0.589517 0.416665 -0.336436 -0.381733 0.199673 -0.216463 -0.188611 -0.116181 0.259378 0.219080 0.230821 0.240509 0.235262 0.222405 0.267067 0.280689 0.255346 0.296973 0.253690 0.256873 0.378441 0.00000 -9.34415496e-01 8.45453765e-01 2.37982225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3750 2.1489 0.6049 3.2595 -119.7539 -105.0389 -120.8905 7.0027 -2.3105 1.6268 -4.5261 10.1888 -5.6627 7.0027 -2.3105 1.6268 -294.9748 6.7557 4.1904 -32.8805 -9.8222 -2.2738 -48.2595 -0.3806 -7.1981 -15.5403 -8295.5423 -1798.2481 -264.1183 591.6559 39.9027 165.3691 84.5429 -78.0309 64.2137 -1585.5019 -1480.6841 -352.1310 113.4592 25.4953 87.1334 0 -1260.1771472 6.201E-9 3.267E-5 -3.3650494,7.5751591,-4.2101098,5.206347,-1.7177772,1.2095101 C01 [X(C14H13Cl1N2O2)] -0.9344155 0.8454538 0.2379822 @ 0.000024101 -0.000014735 -0.000002695 0.000033670 0.000055543 -0.000042110 0.000018130 -0.000061634 0.000071697 -0.000022976 0.000075441 0.000020453 0.000022837 -0.000078052 0.000031584 -0.000061112 -0.000050097 -0.000042980 0.000058762 0.000001272 -0.000052840 0.000055216 0.000016718 -0.000004713 -0.000019877 -0.000027748 0.000023857 0.000002963 -0.000000079 0.000023979 -0.000019915 0.000101769 0.000027167 -0.000072513 -0.000008808 -0.000115642 0.000030163 -0.000024671 -0.000005832 -0.000019256 0.000003789 0.000006616 -0.000024434 0.000016170 -0.000002792 -0.000032074 0.000047790 -0.000021282 0.000054352 -0.000008528 0.000000024 0.000037639 -0.000032794 -0.000006980 -0.000079600 0.000017077 0.000002246 -0.000004293 0.000004906 0.000010737 -0.000001478 0.000002082 0.000008133 0.000007587 -0.000007148 0.000007924 -0.000002070 0.000009578 0.000002261 0.000004043 0.000009363 0.000007268 0.000000117 0.000002923 -0.000001127 0.000017034 -0.000015247 0.000026226 0.000000044 -0.000006254 0.000012929 0.000000419 -0.000012185 0.000003665 -0.000006226 -0.000003888 -0.000006170 -0.000005359 -0.000014632 0.000003633 -0.000006800 0.000004610 -0.000002733 0.000010907 -0.000002530 0.000017495 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210673 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2749.inp" -scrdir="/scratch/" chk=000210673-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 000210673 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 35 16 16 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 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| 0.000201 0.000052 0.047826 0.016631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.300852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.6561141341 224 520 224 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.358484 0.000000 10.591003 2.320475 0.000000 6.058718 5.855700 4.806557 0.000000 6.841354 4.683154 4.086324 1.410842 0.000000 8.265836 4.629991 3.194486 2.246122 2.304506 0.000000 7.052570 5.839646 4.389693 1.389644 2.300460 1.393564 0.000000 9.447316 5.105890 3.353915 3.612078 3.813656 1.510874 2.398707 0.000000 7.428738 7.010043 5.274546 2.713474 3.803988 2.428986 1.508722 2.545689 0.000000 8.960244 6.525852 4.573156 3.760079 4.466611 2.398878 2.378982 1.575803 1.576926 0.000000 8.115485 3.748524 2.954861 2.208488 1.370602 1.428693 2.254107 2.785368 3.648613 3.817989 0.000000 9.288522 2.395773 2.495965 3.635965 2.468568 2.666388 3.735027 3.620538 5.057107 4.950738 1.503116 0.000000 4.632582 7.076144 6.123588 1.426223 2.442615 3.649720 2.559210 4.933147 3.456015 4.798562 3.556828 4.885294 0.000000 4.109614 8.314603 7.140996 2.472637 3.742501 4.399589 3.068344 5.413491 3.341589 4.881418 4.673111 6.097777 1.417582 0.000000 4.110248 7.256768 6.660842 2.454583 2.807382 4.646490 3.790823 6.059266 4.840537 6.102327 4.148888 5.207065 1.417889 2.454136 0.000000 10.367021 1.404675 1.248615 4.643957 3.628640 3.276620 4.494622 3.788271 5.623032 5.155186 2.544989 1.521929 5.936386 7.095626 6.303263 0.000000 2.795438 9.520840 8.437695 3.760004 4.889982 5.794008 4.475295 6.821684 4.668015 6.222481 5.959109 7.325470 2.451243 1.411042 2.832306 8.355477 0.000000 2.798053 8.609402 8.033365 3.745591 4.213961 5.981410 4.996642 7.342926 5.834919 7.219258 5.554475 6.599063 2.448887 2.830262 1.408684 7.691213 2.456451 0.000000 1.824333 9.633646 8.811724 4.234399 5.059523 6.445174 5.254293 7.652750 5.747548 7.253625 6.307414 7.521677 2.808251 2.430147 2.431092 8.597040 1.406975 1.408891 0.000000 10.234420 4.629800 2.660749 4.343714 4.337745 2.187363 3.239983 1.103014 3.433387 2.234599 3.166934 3.661638 5.695752 6.269129 6.723681 3.372686 7.666685 8.041063 8.435047 0.000000 9.985143 5.372373 3.947079 4.206065 4.333984 2.177568 3.057265 1.108313 3.131992 2.231150 3.263147 3.896753 5.508163 5.948280 6.632543 4.191407 7.346490 7.908545 8.201288 1.783793 0.000000 7.386637 7.707855 6.126142 3.186591 4.321399 3.087301 2.176915 3.133186 1.109028 2.234215 4.242309 5.629052 3.730400 3.368681 5.136076 6.358730 4.602732 6.017014 5.781817 4.146228 3.371962 0.000000 7.022609 7.690956 5.843762 3.109284 4.334464 3.274254 2.205206 3.433282 1.105253 2.231216 4.377068 5.815947 3.509396 3.127731 4.864302 6.293375 4.301215 5.690486 5.442930 4.151616 4.144355 1.785210 0.000000 9.211627 6.641720 4.481709 4.199716 4.878073 2.945341 2.928941 2.195639 2.194501 1.104758 4.252275 5.323360 5.174636 5.260211 6.416459 5.275374 6.542445 7.503423 7.540886 2.379967 3.058577 3.059445 2.371786 0.000000 9.618067 7.325288 5.410323 4.677969 5.425193 3.318293 3.296232 2.242201 2.234852 1.103865 4.744037 5.803840 5.638995 5.545626 6.993407 6.000480 6.833377 8.052129 7.967202 2.840587 2.439813 2.433399 2.823557 1.782748 0.000000 9.874716 2.670445 3.110808 4.227990 3.157632 3.068349 4.204940 3.781070 5.421421 5.229789 2.165656 1.109301 5.483284 6.621069 5.863642 2.122736 7.864875 7.234978 8.113179 3.891721 3.732606 5.823712 6.312718 5.761127 5.928492 0.000000 9.051123 2.543763 3.241783 3.904858 2.534299 3.519600 4.354620 4.645462 5.788365 5.878083 2.144655 1.103818 4.941486 6.273032 4.954097 2.146708 7.371523 6.283582 7.358940 4.715868 4.948678 6.345817 6.465408 6.219126 6.777092 1.766149 0.000000 4.957500 8.472443 7.095050 2.724707 4.117575 4.176410 2.791901 4.924512 2.589260 4.163262 4.773882 6.260595 2.189637 1.092186 3.450183 7.175735 2.162116 3.922240 3.415000 5.832154 5.414386 2.464067 2.331514 4.592021 4.690806 6.708287 6.615531 0.000000 4.980863 6.486650 6.169632 2.658032 2.422853 4.586773 4.036809 6.076850 5.304296 6.377779 3.777101 4.579343 2.166681 3.435321 1.091722 5.674119 3.923833 2.182907 3.430096 6.630049 6.641348 5.695858 5.454425 6.675084 7.329854 5.277123 4.146392 4.343942 0.000000 2.925871 10.473248 9.270947 4.647675 5.867695 6.523820 5.154145 7.396932 5.052040 6.609322 6.850139 8.262220 3.444523 2.178601 3.926006 9.263168 1.093729 3.445812 2.176623 8.271734 7.887216 4.851313 4.569159 6.916686 7.088021 8.764225 8.377357 2.491806 5.017543 0.000000 2.928223 8.970900 8.612552 4.628102 4.853531 6.817691 5.942407 8.233750 6.871152 8.209452 6.221060 7.098968 3.442233 3.923885 2.176006 8.183275 3.444979 1.093646 2.177556 8.879107 8.798168 7.079737 6.740207 8.468541 9.074622 7.747462 6.627445 5.015810 2.524424 4.345540 0.000000 12.099336 0.995829 2.393015 6.568787 5.476694 5.210603 6.444707 5.492142 7.508700 6.869650 4.495446 3.267644 7.806303 9.007410 8.025181 1.969914 10.228732 9.372642 10.374187 4.836682 5.802546 8.269737 8.138132 6.859047 7.640704 3.559202 3.486974 9.119521 7.275728 11.160230 9.740670 0.000000 C14H13ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:10,8,9,17,18,14,15,12,19,13,6,11,7,16,1,5,4,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1/rA:32ClOO1NN2C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s7;s8s9;s5s6;s11;s4;s13;s13;s2s3s12;s14;s15;s1s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7186458 0.1450748 0.1236300 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 8951 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.45D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1259.82121775585 -1259.77137802495 0.049839730902 -1260.04783032170 -0.276452296754 -1259.87234288618 0.175487435527 -1260.14820410963 -0.275861223448 -1260.17398583224 -0.025781722609 -1260.17671433262 -0.002728500380 -1260.17701731300 -0.000302980382 -1260.17703392103 -0.000016608034 -1260.17703845153 -0.000004530497 -1260.17714610438 -0.000107652849 -1260.17714581330 0.000000291082 -1260.17714637465 -0.000000561350 -1260.17714660780 -0.000000233158 -1260.17714663430 -0.000000026500 -1260.17714663536 -0.000000001060 -1260.17714663560 -0.000000000234 -1260.17714663553 0.000000000067 -1260.17714663558 -0.000000000055 -1260.17714664 19 1.255090843446e+03 -5.807605750769e+03 1.867681646553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 5.49D+02 1.66D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.52D+02 2.34D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 6.42D-01 1.46D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.13D-03 5.37D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 2.19D-07 3.92D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 2.09D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 3.02D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.012 6.339 179.061 -6.892 5.322 92.650 472.669 4.117 357.625 -19.336 20.685 159.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.500S 2017-11-20T21:25:42.000+01:00 -100.70342 -18.81706 -18.77560 -14.08537 -14.02063 -10.04788 -9.96916 -9.96705 -9.94034 -9.93788 -9.93056 -9.92800 -9.92678 -9.92561 -9.92269 -9.91906 -9.90806 -9.90401 -9.90293 -9.18243 -7.00818 -6.99446 -6.99415 -1.02399 -0.96542 -0.94420 -0.82025 -0.79384 -0.77635 -0.75349 -0.71063 -0.69907 -0.68055 -0.66007 -0.64077 -0.58716 -0.57566 -0.55430 -0.54229 -0.51575 -0.50975 -0.48685 -0.45062 -0.44329 -0.43605 -0.42944 -0.42619 -0.41618 -0.40961 -0.39777 -0.39501 -0.38662 -0.36981 -0.36783 -0.35506 -0.34801 -0.34547 -0.34371 -0.33258 -0.33008 -0.32127 -0.31338 -0.30814 -0.29318 -0.28354 -0.26971 -0.25002 -0.24525 -0.24118 -0.23947 -0.21083 -0.19717 -0.06447 -0.05819 -0.05546 -0.01527 -0.00968 0.02292 0.03358 0.06885 0.07664 0.08046 0.08942 0.09368 0.10992 0.11536 0.12678 0.13290 0.13764 0.14282 0.14927 0.15179 0.16217 0.16502 0.16940 0.17226 0.18039 0.18774 0.20109 0.20814 0.21688 0.21769 0.22221 0.22881 0.23658 0.24404 0.25982 0.26359 0.27201 0.28192 0.28852 0.29063 0.29834 0.31224 0.31632 0.32385 0.33414 0.33797 0.34488 0.35264 0.35385 0.35608 0.36446 0.36548 0.37259 0.38273 0.38419 0.39537 0.39726 0.40304 0.41044 0.41503 0.42559 0.43132 0.44421 0.44636 0.46972 0.47399 0.47626 0.49050 0.49567 0.50659 0.52186 0.52810 0.54193 0.56467 0.57278 0.58042 0.60622 0.61046 0.61433 0.61659 0.62812 0.62941 0.65506 0.66894 0.67406 0.68492 0.70233 0.70612 0.71657 0.74143 0.75702 0.78229 0.79275 0.80775 0.82664 0.86607 0.87540 0.89201 0.91718 0.93160 0.94374 0.95396 0.96671 0.97480 0.99123 1.00604 1.02394 1.03785 1.04830 1.06113 1.08640 1.09442 1.10630 1.12161 1.14051 1.14459 1.20116 1.22038 1.22887 1.25346 1.30575 1.37280 1.39501 1.41931 1.46731 1.50254 1.54674 1.56852 1.68078 5.87448 5.90670 5.90953 8.80831 22.27021 22.34008 22.44282 22.52014 22.55612 22.55807 22.59373 22.61227 22.62704 22.65239 22.67366 22.68882 22.76396 22.78672 31.49945 31.55360 41.44410 41.52105 217.71008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O O N N 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 -0.059938 -0.413179 -0.230332 -0.276626 -0.115441 0.017066 0.232808 -0.512582 -0.497330 -0.454008 0.125838 -0.589355 0.416720 -0.336460 -0.381785 0.199496 -0.216450 -0.188537 -0.116309 0.259423 0.219099 0.230787 0.240473 0.235253 0.222385 0.267018 0.280652 0.255315 0.297010 0.253681 0.256862 0.378448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.059938 -0.034731 -0.230332 -0.276626 -0.115441 0.017066 0.232808 -0.034060 -0.026070 0.003630 0.125838 -0.041685 0.416720 -0.081144 -0.084776 0.199496 0.037231 0.068325 -0.116309 0.00000 9.75369465e-01 7.70623746e-01 -3.14495809e-01 2.86012105e+02 6.33924454e+00 1.79060601e+02 -6.89237191e+00 5.32206725e+00 9.26501987e+01 -5.8506 -0.0014 0.0013 0.0015 2.7221 9.9071 27.8960 33.7752 36.0502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8886 33.6998 35.9765 54.9010 80.9456 100.4751 138.0455 139.9289 182.2599 195.8104 232.0981 249.7229 266.5310 306.4229 333.2702 367.5469 381.6483 411.7013 478.9688 487.7783 507.9876 548.6904 565.2598 602.8343 622.7009 631.3071 642.3299 648.1448 692.8117 703.3607 708.9776 743.2351 810.4841 829.3018 838.5325 844.8117 877.0807 897.1454 902.3848 940.5496 941.8812 974.2673 992.4114 1007.0044 1033.6504 1043.7642 1045.5587 1055.9588 1074.2544 1116.5894 1139.7269 1168.9775 1180.1174 1185.9626 1196.6536 1204.4173 1245.8353 1255.0030 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