Gaussian 09 GINC-KIMIK2029 CBGUSER 000277895 EM64L-G09RevD.01 26-Mar-2018 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 272.23769999999985 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32562.inp" -scrdir="/scratch/" chk=000277895.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277895 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 32 16 16 14 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 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 6 5 27 15 8 9 10 11 14 10 21 11 22 25 26 13 15 23 24 16 17 28 29 30 31 18 32 19 33 20 34 20 35 36 1.451 1.4398 1.7467 1.7138 1.3615 1.0294 1.3022 1.4011 1.4001 1.4071 1.4055 1.4915 1.3934 1.0972 1.3951 1.0965 1.0883 1.0883 1.5059 1.5061 1.1145 1.1124 1.4021 1.4041 1.0991 1.099 1.102 1.0957 1.3983 1.0879 1.3963 1.0892 1.3978 1.0888 1.3994 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 5 4 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 13 13 13 15 15 23 12 12 16 7 7 7 28 28 29 5 5 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 6 4 6 6 5 27 27 15 8 9 9 11 14 14 10 21 21 11 22 22 8 25 25 9 26 26 15 23 24 23 24 24 16 17 17 28 29 30 29 30 30 12 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 119.4216 101.0147 110.3491 109.0437 110.7452 104.8772 114.0539 122.2431 122.0232 121.0543 119.8409 120.3394 119.8187 119.5658 120.1913 120.2381 120.2583 119.9002 119.8406 120.199 120.0417 119.7593 120.0582 120.0484 119.8933 120.0998 120.0944 119.8057 111.0135 109.509 111.5116 111.2618 108.5251 104.8656 120.4435 119.8751 119.6791 112.5655 112.6205 110.5905 106.9217 106.8913 106.9041 117.8139 127.007 115.1791 119.9976 120.2703 119.7322 120.0647 119.74 120.195 120.2583 119.7698 119.9718 120.2012 119.8727 119.926 119.7989 120.1268 120.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 27 4 4 1 1 9 9 1 1 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 21 21 6 6 22 22 15 15 23 23 24 24 13 13 23 23 24 24 12 12 17 17 12 12 16 16 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 27 5 27 5 27 8 9 8 9 8 9 15 15 12 31 10 21 10 21 11 22 11 22 8 25 8 25 9 26 9 26 28 29 30 28 29 30 7 25 7 25 7 26 7 26 16 17 16 17 16 17 5 31 5 31 5 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 173.4861 -21.0212 -59.8861 105.6067 58.7612 -135.7461 -6.8667 172.7661 -141.3526 38.2802 101.1548 -79.2124 170.868 5.3396 178.9226 -1.0816 179.5005 -0.1617 -0.1343 -179.7965 -179.5334 0.4861 0.0995 -179.8809 -0.1314 179.7614 -179.337 0.5558 0.0969 -179.8242 179.3022 -0.619 -150.3147 -29.3428 90.1977 30.4851 151.457 -89.0025 0.1506 -179.7424 179.813 -0.08 -0.0815 179.8398 179.899 -0.1797 -117.5774 62.97 119.1774 -60.2752 3.5701 -175.8825 -129.9082 50.0955 -7.6762 172.3275 107.2039 -72.7924 -179.3032 0.6966 0.1505 -179.8498 179.395 -0.7944 -0.0617 179.7488 -0.1214 179.9196 179.8789 -0.0801 -0.0568 179.9485 -179.8665 0.1388 0.0027 -179.9758 179.9617 -0.0169 0.0865 -179.935 -179.9188 0.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10384 LenP2D= 32315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00545 0.00551 0.00782 0.00933 0.01370 0.01508 0.01559 0.01760 0.01881 0.02027 0.02054 0.02074 0.02081 0.02084 0.02090 0.02104 0.02107 0.02109 0.02113 0.02115 0.02120 0.02122 0.02130 0.02150 0.02491 0.04423 0.05091 0.06441 0.07158 0.07321 0.08800 0.10123 0.10934 0.11624 0.12642 0.13023 0.13992 0.15744 0.15927 0.15971 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16008 0.16090 0.16572 0.18324 0.21996 0.22002 0.22013 0.22198 0.22408 0.23107 0.23526 0.23808 0.24359 0.24952 0.24990 0.25196 0.25689 0.27290 0.31770 0.32088 0.32368 0.32492 0.33415 0.33598 0.33786 0.33947 0.33991 0.34076 0.34323 0.34918 0.34951 0.34995 0.35010 0.35023 0.35068 0.35339 0.41231 0.41621 0.41680 0.41826 0.43366 0.44986 0.45122 0.45365 0.45783 0.45861 0.45904 0.46330 0.48629 0.53963 0.54242 0.70551 0.97830 RFO step: Lambda=-2.04418696D-08. 1 2 3 0.00194659 0.00000132 0.00000000 0.00000096 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.07416 3.07085 3.63533 3.53978 2.60301 1.97479 2.47973 2.65198 2.65154 2.68504 2.68424 2.86773 2.66788 2.06852 2.66821 2.06752 2.07098 2.07110 2.89304 2.85573 2.08976 2.09393 2.67776 2.68234 2.08590 2.08554 2.09241 2.09325 2.67257 2.07357 2.66856 2.07267 2.67100 2.07104 2.67390 2.07124 2.07067 2.12904 1.77050 1.92488 1.94461 1.89548 1.76220 1.95198 1.85137 2.09169 2.10598 2.06012 2.06162 2.16121 2.07355 2.10498 2.10439 2.05059 2.10460 2.12792 2.04991 2.10299 2.13024 2.11515 2.08619 2.08185 2.11596 2.08591 2.08132 1.96869 1.93191 1.90452 1.87910 1.90479 1.87219 2.10992 2.10088 2.07232 1.94743 1.94814 1.93227 1.88825 1.87165 1.87269 2.09236 2.13942 2.05042 2.10762 2.08565 2.08992 2.10542 2.08252 2.09524 2.09620 2.09166 2.09533 2.09849 2.09157 2.09312 2.08631 2.09837 2.09850 -2.99411 -0.68444 -0.70259 1.60708 1.30724 -2.66628 -0.36476 2.75451 -2.73978 0.37948 1.49721 -1.66671 2.72206 0.54002 3.06845 -0.02426 3.11952 -0.00870 0.00163 -3.12659 -3.12157 0.01014 -0.00370 3.12801 -0.00057 3.14035 -3.11767 0.02326 -0.00161 3.13887 3.11549 -0.02721 -2.60839 -0.49327 1.59165 0.55814 2.67325 -1.52501 0.00059 -3.14034 3.12861 -0.01231 0.00363 -3.13686 -3.12792 0.01478 -2.23603 0.91787 1.94049 -1.18880 -0.11595 3.03795 -2.07341 1.02175 0.06316 -3.12486 2.08985 -1.09817 -3.12426 0.01559 0.00523 -3.13811 3.12440 -0.01533 -0.00515 3.13831 -0.00270 3.14026 3.14064 0.00042 0.00254 -3.13919 -3.14093 0.00053 -0.00001 -3.14046 3.14021 -0.00024 0.00008 3.14054 -3.14137 -0.00092 0.00004 0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00025 -0.00034 0.00013 0.00000 0.00010 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 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0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00105 0.00099 0.00110 0.00103 0.00103 0.00097 0.00004 0.00018 -0.00001 0.00013 0.00007 0.00022 -0.00009 -0.00011 -0.00002 -0.00004 0.00007 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00006 0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 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 0.00004 0.00008 -0.00006 -0.00007 0.00003 -0.00004 -0.00005 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00011 0.00000 0.00000 -0.00002 -0.00009 0.00008 0.00001 0.00125 0.00107 0.00131 0.00113 0.00127 0.00109 -0.00015 -0.00013 -0.00020 -0.00017 -0.00016 -0.00014 -0.00017 -0.00018 0.00001 0.00000 0.00016 0.00009 -0.00001 -0.00009 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00007 0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 3.07424 3.07087 3.63564 3.53949 2.60317 1.97478 2.47984 2.65198 2.65157 2.68502 2.68425 2.86773 2.66788 2.06852 2.66818 2.06752 2.07097 2.07110 2.89302 2.85573 2.08976 2.09393 2.67777 2.68231 2.08589 2.08553 2.09240 2.09321 2.67256 2.07356 2.66856 2.07267 2.67099 2.07104 2.67389 2.07123 2.07066 2.12917 1.77050 1.92476 1.94444 1.89554 1.76231 1.95186 1.85131 2.09165 2.10583 2.06012 2.06167 2.16116 2.07354 2.10500 2.10438 2.05062 2.10456 2.12793 2.04993 2.10299 2.13022 2.11515 2.08620 2.08184 2.11597 2.08592 2.08130 1.96861 1.93191 1.90454 1.87909 1.90483 1.87221 2.10993 2.10087 2.07233 1.94743 1.94814 1.93224 1.88825 1.87165 1.87271 2.09227 2.13941 2.05052 2.10762 2.08566 2.08991 2.10542 2.08253 2.09523 2.09620 2.09165 2.09534 2.09849 2.09157 2.09313 2.08631 2.09837 2.09850 -2.99342 -0.68395 -0.70185 1.60762 1.30802 -2.66569 -0.36360 2.75581 -2.73874 0.38067 1.49837 -1.66541 2.72148 0.53969 3.06835 -0.02439 3.11951 -0.00860 0.00147 -3.12664 -3.12161 0.01000 -0.00359 3.12802 -0.00060 3.14032 -3.11767 0.02326 -0.00163 3.13893 3.11545 -0.02718 -2.60729 -0.49216 1.59277 0.55927 2.67439 -1.52386 0.00070 -3.14023 3.12861 -0.01231 0.00360 -3.13695 -3.12784 0.01479 -2.23478 0.91894 1.94180 -1.18767 -0.11468 3.03904 -2.07356 1.02162 0.06296 -3.12504 2.08969 -1.09831 -3.12442 0.01541 0.00524 -3.13811 3.12457 -0.01524 -0.00516 3.13822 -0.00269 3.14025 3.14067 0.00042 0.00254 -3.13919 -3.14086 0.00060 -0.00004 -3.14046 3.14021 -0.00022 0.00011 3.14053 -3.14135 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.009385 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.486508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 6 5 27 15 8 9 10 11 14 10 21 11 22 25 26 13 15 23 24 16 17 28 29 30 31 18 32 19 33 20 34 20 35 36 1.6268 1.625 1.9237 1.8732 1.3775 1.045 1.3122 1.4034 1.4031 1.4209 1.4204 1.5175 1.4118 1.0946 1.412 1.0941 1.0959 1.096 1.5309 1.5112 1.1059 1.1081 1.417 1.4194 1.1038 1.1036 1.1073 1.1077 1.4143 1.0973 1.4121 1.0968 1.4134 1.0959 1.415 1.0961 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 2 2 2 3 3 4 1 1 5 4 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 13 13 13 15 15 23 12 12 16 7 7 7 28 28 29 5 5 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 6 4 6 6 5 27 27 15 8 9 9 11 14 14 10 21 21 11 22 22 8 25 25 9 26 26 15 23 24 23 24 24 16 17 17 28 29 30 29 30 30 12 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 121.9852 101.4424 110.2877 111.4179 108.6031 100.9668 111.84 106.0756 119.8452 120.6638 118.036 118.1224 123.8282 118.8055 120.6067 120.5728 117.4899 120.5846 121.9209 117.451 120.4924 122.054 121.1893 119.5296 119.281 121.2357 119.5137 119.2506 112.7976 110.69 109.1209 107.6645 109.1362 107.2686 120.8893 120.3717 118.7353 111.5798 111.6203 110.7109 108.1885 107.2377 107.297 119.8836 122.5795 117.4805 120.7578 119.4988 119.7433 120.6316 119.3197 120.0486 120.1032 119.8432 120.0536 120.2344 119.8384 119.9272 119.5369 120.2277 120.2353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 4 4 1 27 4 4 1 1 9 9 1 1 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 21 21 6 6 22 22 15 15 23 23 24 24 13 13 23 23 24 24 12 12 17 17 12 12 16 16 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 5 5 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 27 5 27 5 27 8 9 8 9 8 9 15 15 12 31 10 21 10 21 11 22 11 22 8 25 8 25 9 26 9 26 28 29 30 28 29 30 7 25 7 25 7 26 7 26 16 17 16 17 16 17 5 31 5 31 5 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -171.5497 -39.2156 -40.2553 92.0787 74.8991 -152.7668 -20.899 157.8218 -156.978 21.7428 85.7838 -95.4955 155.9624 30.9411 175.8091 -1.3902 178.7352 -0.4985 0.0933 -179.1403 -178.8529 0.5811 -0.2122 179.2219 -0.0327 179.9289 -178.6291 1.3325 -0.0923 179.8441 178.5047 -1.559 -149.4496 -28.2624 91.1946 31.9788 153.166 -87.3769 0.0336 -179.9281 179.2563 -0.7054 0.2078 -179.7287 -179.2168 0.8466 -128.1152 52.5899 111.1818 -68.1131 -6.6437 174.0614 -118.7978 58.5422 3.6186 -179.0414 119.7394 -62.9207 -179.0067 0.8934 0.2995 -179.8004 179.0151 -0.8782 -0.2948 179.8119 -0.1546 179.9238 179.9456 0.024 0.1456 -179.8621 -179.9619 0.0304 -0.0006 -179.9352 179.9209 -0.0137 0.0048 179.9394 -179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451019 0.000000 1.439773 2.496178 0.000000 1.746729 2.474879 2.600994 0.000000 2.615977 3.707241 3.062838 1.361482 0.000000 1.713802 2.602318 2.599633 2.743238 3.109677 0.000000 4.517963 5.199644 5.204785 5.251966 5.203815 2.804194 0.000000 2.699964 2.923221 3.791814 3.646533 4.199610 1.401091 2.426018 0.000000 2.705851 3.889991 3.051165 3.432285 3.225571 1.400135 2.426556 2.423713 0.000000 3.996808 4.313356 4.948474 4.824207 5.129053 2.423228 1.407114 1.393378 2.799463 0.000000 4.001795 5.021953 4.406361 4.664683 4.365724 2.423129 1.405479 2.798573 1.395053 2.430431 0.000000 4.991700 6.108557 5.166544 3.683925 2.407177 5.200090 6.588169 6.245429 4.821937 6.868362 5.601628 0.000000 6.102391 7.090385 6.493999 4.664622 3.524542 6.132907 7.152545 6.968591 5.781354 7.438698 6.336649 1.505867 0.000000 6.009396 6.649328 6.654570 6.686783 6.543600 4.295672 1.491539 3.791765 3.792831 2.513076 2.512260 7.657842 8.058922 0.000000 3.852089 4.792818 4.235210 2.319184 1.302233 4.360089 6.218835 5.352762 4.381329 6.200776 5.382555 1.506117 2.482456 7.459922 0.000000 7.342380 8.296289 7.639904 5.833130 4.731778 7.494917 8.536340 8.353809 7.134221 8.839283 7.693505 2.524474 1.402061 9.400328 3.550886 0.000000 6.176569 7.065098 6.820155 4.819697 3.836487 5.911711 6.529374 6.501480 5.608030 6.791437 5.938729 2.519002 1.404064 7.301443 3.072451 2.426237 0.000000 8.447269 9.321432 8.873901 6.903981 5.879070 8.481499 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9.393072 7.865331 9.071745 5.026897 2.528340 5.788533 7.479930 4.346200 0.000000 2.430259 2.738628 3.359107 1.045015 2.102892 3.778361 6.326363 4.350668 4.695280 5.641441 5.907130 4.126740 5.052130 7.788554 2.632258 6.198309 5.188850 7.251181 6.406359 7.345222 4.112368 4.728955 4.492059 4.587543 6.318823 6.735528 0.000000 6.681465 7.594606 7.219529 7.207433 7.083582 4.835333 2.180249 4.612340 4.114627 3.423058 2.724139 8.271296 8.545824 1.103809 8.063239 9.815910 7.750373 10.326299 8.383367 9.676531 5.574158 4.842885 7.520121 9.239920 3.743216 2.524354 8.199278 0.000000 6.681040 7.247743 7.558605 7.182934 7.357358 4.835679 2.180612 4.105100 4.621412 2.710658 3.433998 8.831808 9.042202 1.103622 8.367248 10.363861 8.104633 10.814315 8.668971 10.042606 4.827674 5.587142 8.254960 9.857674 2.499096 3.760347 8.075221 1.787980 0.000000 6.637350 7.270472 7.211901 7.545271 7.699453 4.804522 2.171962 4.353382 4.332913 3.090512 3.062310 9.272835 9.724470 1.107254 8.832669 11.065623 8.987715 11.679228 9.729089 11.070551 5.204029 5.174722 8.562147 10.206368 3.208027 3.160802 8.456711 1.780104 1.780631 0.000000 4.435430 5.191003 4.899894 2.623382 2.124684 5.355587 7.458184 6.050203 5.810029 7.076146 6.872851 2.248455 2.889808 8.777719 1.107700 3.812023 3.401532 4.886366 4.570586 5.206143 6.054367 5.624268 3.115514 2.610731 7.791367 7.459003 2.504140 8.909856 9.051790 9.619378 0.000000 7.847284 8.977709 7.806671 6.289702 5.138919 8.350132 9.781980 9.206250 8.200038 9.881348 8.961285 2.766685 2.177892 10.805036 3.955681 1.097287 3.436092 2.178064 3.917613 3.442202 9.519232 7.736417 3.445232 2.368882 10.664091 9.102994 6.460348 10.528761 11.149873 11.731701 4.046903 0.000000 5.460494 6.529200 6.139286 3.976005 3.155820 5.191089 6.022470 5.610869 5.204488 6.003548 5.627859 2.754848 2.177727 6.942335 2.854824 3.434035 1.096808 3.919659 2.179051 3.444785 5.977491 5.291331 2.913770 3.816640 6.620683 6.002509 4.609777 6.802952 7.075959 7.966760 3.329284 4.341562 0.000000 9.672587 10.721059 9.892097 7.973177 6.928082 9.903874 10.903831 10.526207 9.772005 11.004470 10.292144 4.741781 3.450662 11.717613 5.785946 2.178036 3.918787 1.095949 3.438865 2.179551 10.813821 9.488992 5.345939 4.720593 11.633422 10.407225 8.172478 11.358761 11.881470 12.739818 5.736932 2.504017 5.015594 0.000000 7.860521 8.772790 8.637439 6.309720 5.616554 7.435290 7.708724 7.582140 7.437271 7.710236 7.566894 4.735528 3.450264 8.287540 5.097314 3.916378 2.176166 3.437866 1.096054 2.179661 7.874927 7.627085 5.020216 5.590813 8.086070 7.838216 6.804570 8.023773 8.175761 9.384607 5.255901 5.013662 2.506701 4.346287 0.000000 9.686543 10.644099 10.240912 7.989380 7.119777 9.540023 10.043843 9.864040 9.469684 10.105363 9.722992 5.474426 3.943610 10.647584 6.225357 3.444203 3.444618 2.181253 2.182718 1.095750 10.137547 9.453028 5.945811 5.934476 10.548576 9.885783 8.319297 10.289634 10.607226 11.732016 6.216178 4.348071 4.350519 2.513934 2.513555 0.000000 0.4189858 0.1421405 0.1165010 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10171 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1237.12124343222 -1236.99135106119 0.129892371028 -1237.51687630682 -0.525525245634 -1237.56069084502 -0.043814538194 -1237.72287942662 -0.162188581607 -1237.74474356228 -0.021864135655 -1237.74765562135 -0.002912059067 -1237.74804596358 -0.000390342235 -1237.74806262419 -0.000016660605 -1237.74806698612 -0.000004361935 -1237.74798597094 0.000081015185 -1237.74798632631 -0.000000355370 -1237.74798626069 0.000000065614 -1237.74798652216 -0.000000261467 -1237.74798652999 -0.000000007833 -1237.74798653130 -0.000000001304 -1237.74798653144 -0.000000000141 -1237.74798653142 0.000000000013 -1237.74798653140 0.000000000022 -1237.74798653 19 1.234533589023e+03 -6.087928889144e+03 2.022377638286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73355635e+00 -1.44950120e+00 -6.29069179e-02 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 16 8 8 7 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 1 1 1 0.100257593 -0.044111590 0.022229015 -0.101148922 -0.007159866 0.150394802 -0.056331874 0.104167430 -0.152676777 0.035043592 0.009950640 0.006893857 0.003112845 -0.000043178 -0.000597402 0.017570446 -0.059042185 -0.019575182 0.002542931 -0.006066722 -0.000199277 -0.008435887 0.005959736 0.018414851 0.003808690 0.015469892 -0.012135158 0.000290295 -0.000871977 -0.001578974 -0.000259019 0.000579142 -0.000183356 -0.003963901 0.004114569 -0.012472267 -0.003341476 0.005898358 -0.006472193 0.002916647 -0.012824831 -0.004155984 0.003141951 -0.004766104 -0.015058279 0.001010927 0.003239325 -0.000740265 -0.004264667 -0.003387220 0.000931066 0.009175614 0.006865316 0.000068715 0.000659561 -0.009584447 0.004276063 0.008933810 -0.002973664 0.003852509 0.000401447 0.001875829 -0.001070555 -0.001198959 0.000027771 0.001651014 -0.004351338 0.002367924 0.006794947 0.003844665 -0.000947178 0.002330981 -0.000899733 -0.003594444 0.002597273 0.002282559 -0.000859164 -0.003777122 -0.009353102 -0.002929391 0.002355256 0.002239220 0.001162140 -0.002636593 -0.000662515 -0.001346038 0.003456879 -0.002675129 -0.001986119 -0.002114505 -0.004187385 0.001954823 0.008144192 -0.001576512 0.004948956 -0.002793482 -0.004300077 -0.002749944 -0.000203844 0.004142518 0.002841992 -0.000014272 0.000693754 -0.004610400 0.001992620 0.004881430 -0.001569382 0.002071447 0.152676777 0.028997647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.82271075532 -1237.82273229003 -0.000021534703 -1237.82273155576 0.000000734263 -1237.82273240290 -0.000000847132 -1237.82273243695 -0.000000034057 -1237.82273245239 -0.000000015438 -1237.82273245448 -0.000000002092 -1237.82273245457 -0.000000000092 -1237.82273245460 -0.000000000025 -1237.82273245 9 1.232604636164e+03 -5.967955291125e+03 1.963987015059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299359 -18.770565 -18.769078 -14.064329 -14.051791 -9.962112 -9.951862 -9.942954 -9.937536 -9.936669 -9.929317 -9.928695 -9.922183 -9.915556 -9.910732 -9.910132 -9.909510 -9.909450 -9.909411 -9.907097 -7.890818 -5.910684 -5.908932 -5.907945 -0.980901 -0.932648 -0.884338 -0.810475 -0.785271 -0.764516 -0.735076 -0.704897 -0.703377 -0.677457 -0.666095 -0.639064 -0.608470 -0.577075 -0.562945 -0.548998 -0.540921 -0.527351 -0.493440 -0.483139 -0.465514 -0.455794 -0.444095 -0.429296 -0.419086 -0.410178 -0.407728 -0.401938 -0.396995 -0.391702 -0.379738 -0.378995 -0.374430 -0.360488 -0.358585 -0.347161 -0.340107 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1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74107 1.22731 0.97849 1.00428 1.15130 0.58205 1.79611 1.79798 1.79615 0.20987 0.20912 0.20803 0.68002 0.71132 0.70225 0.46653 0.49564 0.27622 1.13287 0.85888 0.98090 1.01596 1.06858 1.23803 0.95266 0.41625 0.50761 0.36599 1.13288 0.85887 0.98272 1.01562 1.18407 1.13652 0.93393 0.47900 0.44376 0.34385 1.15971 0.83061 0.85761 0.88028 0.86485 1.13235 0.92694 0.17438 0.42388 0.25482 1.15986 0.83026 0.89945 0.73284 0.88457 0.95495 1.04227 0.00273 0.23761 0.20903 1.17444 0.81391 0.75146 0.57746 0.86112 0.78373 0.93207 0.23168 -0.05835 -0.03609 1.17447 0.81405 0.76330 0.38675 0.74971 0.90912 0.89935 0.16467 -0.13329 -0.17929 1.17439 0.81404 0.75655 0.53969 0.76789 0.90653 0.93786 0.20848 -0.04330 0.17895 1.17440 0.81404 0.75746 0.53890 0.75702 0.94748 0.90595 0.19073 0.08298 0.06313 1.17440 0.81406 0.75351 0.55033 0.77833 0.92054 0.91040 0.22731 0.13926 0.09620 1.17440 0.81406 0.75324 0.55215 0.78240 0.90494 0.92262 0.24422 0.02597 0.18769 1.17423 0.81416 0.72540 0.68615 0.86775 0.93253 0.89651 0.09742 0.23109 0.14817 1.17443 0.81404 0.75726 0.39125 0.88966 0.89361 0.78719 -0.12739 -0.19642 0.13494 1.17419 0.81433 0.72354 0.73316 0.92810 0.87351 0.93331 0.23055 0.14782 0.24011 1.17443 0.81420 0.77025 0.46749 0.85248 0.80077 0.91224 0.04646 0.16729 0.20327 1.17440 0.81406 0.75207 0.55599 0.90810 0.90972 0.79217 0.07683 0.21506 0.24438 1.17439 0.81405 0.75195 0.55837 0.92932 0.89774 0.78595 0.14480 0.11703 0.20396 1.17442 0.81416 0.75658 0.51640 0.92291 0.89935 0.77958 0.11006 0.04413 0.19555 1.17442 0.81416 0.75653 0.51875 0.90661 0.91277 0.78335 -0.03452 0.15799 0.22714 1.17442 0.81418 0.75552 0.53135 0.92511 0.89132 0.78566 0.11581 0.03306 0.21975 0.50715 0.20978 0.50650 0.20708 0.50582 0.25018 0.50894 0.27488 0.51431 0.24159 0.51418 0.24158 0.48437 0.21387 0.50912 0.25998 0.50947 0.26077 0.50536 0.25024 0.51106 0.25778 0.51633 0.25196 0.51439 0.23825 0.51605 0.25698 0.51600 0.25794 0.51580 0.25477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O N 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 H H H 0.966240 -0.537724 -0.511228 -0.505446 0.046443 -0.031411 0.451153 -0.241084 -0.232092 -0.364336 -0.361687 -0.573418 0.481423 -0.798622 -0.208898 -0.442773 -0.377556 -0.213122 -0.217198 -0.246189 0.283073 0.286423 0.244004 0.216179 0.244101 0.244241 0.301759 0.230903 0.229758 0.244400 0.231158 0.231712 0.247363 0.226966 0.226056 0.229428 0.00000 1.67202627e+00 -1.35770927e+00 -5.86480785e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2499 -3.4510 -0.1491 5.4766 -139.0892 -102.0347 -123.5381 19.3181 3.7319 4.4924 -17.5352 19.5193 -1.9841 19.3181 3.7319 4.4924 184.4534 -58.6265 -74.8876 7.5034 -37.6289 -15.7779 4.7136 -22.6751 -17.7577 -14.0962 -7684.4078 -3376.8296 -826.9529 -962.2122 -37.0734 -967.1180 -272.7979 -266.2148 -308.4823 -1815.3633 -1547.4898 -718.9042 -174.6403 -130.2056 -398.4910 0 -1237.8227325 8.63E-9 1.511E-5 -13.0369575,14.5121091,-1.4751516,14.3625383,2.7745487,3.3400253 C01 [X(C15H16N2O2S1)] 1.6720263 -1.3577093 -0.0586481 @ 0.000018243 -0.000025112 -0.000055040 -0.000025908 -0.000001120 0.000032734 0.000008143 0.000004557 -0.000008640 -0.000036370 0.000019218 0.000054553 -0.000004074 -0.000025785 -0.000076654 -0.000016361 0.000017580 0.000012599 -0.000001630 0.000003341 0.000007291 0.000005297 0.000004897 -0.000005276 0.000010143 -0.000006678 -0.000000186 0.000002481 -0.000001825 -0.000001655 -0.000003415 0.000000146 -0.000000382 0.000000015 -0.000007161 0.000007715 -0.000007779 -0.000010974 -0.000002360 0.000000175 -0.000005937 0.000003006 0.000048868 0.000039210 0.000034572 0.000005527 0.000000754 0.000000856 -0.000000226 0.000008462 -0.000003074 -0.000003650 -0.000000494 0.000001918 0.000002668 0.000002777 0.000004291 -0.000002113 -0.000003543 0.000002341 -0.000003566 0.000001857 -0.000001986 0.000001168 -0.000001502 -0.000002194 0.000004423 -0.000002575 -0.000003539 0.000000915 -0.000000329 -0.000008509 -0.000003279 0.000003973 0.000001141 -0.000000611 -0.000001754 0.000000942 0.000011210 -0.000010265 -0.000007521 0.000001683 -0.000001420 0.000008401 -0.000005226 0.000002474 0.000002477 0.000002756 0.000003448 0.000000224 -0.000006340 -0.000002959 -0.000010511 0.000002520 -0.000003580 0.000000491 0.000000654 -0.000000733 0.000002746 -0.000001005 -0.000002307 0.000001697 -0.000002655 0.000002490 0.000003680 -0.000002680 0.000000870 0.000003852 272.23769999999985 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000277895 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.23769999999985 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-990.inp" -scrdir="/scratch/" chk=000277895-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277895 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 32 16 16 14 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 1 1 1 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000094 0.000028 0.077258 0.016993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.5409108295 240 556 240 76 76 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626773 0.000000 1.625024 2.843882 0.000000 1.923736 2.754782 2.936762 0.000000 2.751311 3.977629 3.185805 1.377454 0.000000 1.873168 2.875466 2.844567 2.929261 3.404355 0.000000 4.668502 5.444297 5.405511 5.395744 5.560375 2.795542 0.000000 2.819462 3.149860 4.089942 3.627671 4.337392 1.403370 2.467714 0.000000 2.820512 4.118007 3.111790 3.736151 3.709094 1.403135 2.468060 2.476019 0.000000 4.130294 4.542216 5.218232 4.838481 5.331090 2.406584 1.420860 1.411784 2.837499 0.000000 4.130856 5.252032 4.502653 4.918243 4.838641 2.406034 1.420440 2.836639 1.411956 2.445695 0.000000 5.140559 6.387428 5.162427 3.725204 2.445734 5.608265 7.245410 6.544464 5.503238 7.297951 6.391022 0.000000 6.263736 7.416012 6.519368 4.666983 3.527170 6.489658 7.752736 7.215576 6.398430 7.807807 7.066953 1.530931 0.000000 6.185573 6.909967 6.869376 6.849745 6.936089 4.312866 1.517538 3.856412 3.856302 2.552920 2.552129 8.410478 8.762231 0.000000 3.971733 5.033797 4.282242 2.337296 1.312215 4.696683 6.699926 5.544373 4.942563 6.489172 5.987942 1.511186 2.533832 8.003249 0.000000 7.569608 8.687672 7.720414 5.941186 4.818401 7.888974 9.133432 8.628983 7.765345 9.216961 8.421972 2.564970 1.417012 10.094376 3.687667 0.000000 6.282583 7.359380 6.823831 4.686827 3.740183 6.181686 7.073821 6.673403 6.144337 7.095442 6.604092 2.560462 1.419432 7.961033 3.065950 2.440632 0.000000 8.681798 9.741001 8.970028 6.990722 5.951424 8.847043 9.825770 9.443974 8.733331 9.910676 9.242176 3.867653 2.461262 10.654877 4.865734 1.414260 2.822851 0.000000 7.582123 8.573701 8.207705 5.957706 5.114125 7.361114 7.943327 7.693926 7.325577 7.971431 7.618353 3.862121 2.459985 8.656515 4.410085 2.820331 1.412144 2.443727 0.000000 8.691436 9.694298 9.188380 7.001941 6.078125 8.620231 9.296969 9.034025 8.544958 9.357706 8.889835 4.378689 2.847860 10.004404 5.162402 2.450125 2.451236 1.413431 1.414965 0.000000 2.928409 2.692511 4.407041 3.616442 4.604952 2.175047 3.468735 1.094611 3.458130 2.196705 3.930936 6.910244 7.557018 4.747791 5.737902 8.945889 7.014098 9.742462 8.000970 9.325527 0.000000 2.928447 4.425623 2.655511 3.803186 3.509604 2.173421 3.469250 3.457029 1.094086 3.931237 2.197807 5.071204 6.128856 4.748074 4.672014 7.426641 6.105314 8.498074 7.367644 8.476433 4.344578 0.000000 4.960220 6.384180 4.817643 3.879611 2.502915 5.189954 6.625299 6.227791 4.833549 6.865510 5.646290 1.105856 2.182424 7.738196 2.126217 3.236645 2.931116 4.462908 4.243783 4.871669 6.753479 4.304513 0.000000 5.696551 6.903577 5.485847 4.363085 3.156557 6.395723 8.190046 7.417505 6.278996 8.247478 7.252169 1.108061 2.163997 9.386416 2.146933 2.630058 3.459265 4.041664 4.622723 4.859270 7.749231 5.715203 1.782755 0.000000 4.989010 5.134671 6.190226 5.602150 6.197404 3.403022 2.180554 2.169702 3.933412 1.095914 3.439550 8.152547 8.545782 2.756412 7.298422 9.940512 7.716495 10.537745 8.467553 9.875780 2.526731 5.027120 7.787397 9.132181 0.000000 4.989978 6.222955 5.095436 5.723145 5.430496 3.402430 2.180057 3.932615 2.169579 3.439570 1.095979 6.661057 7.307816 2.755076 6.490542 8.593193 6.894775 9.393072 7.865332 9.071746 5.026897 2.528340 5.788534 7.479931 4.346200 0.000000 2.430259 2.738628 3.359107 1.045015 2.102892 3.778360 6.326363 4.350668 4.695280 5.641441 5.907129 4.126740 5.052131 7.788555 2.632258 6.198309 5.188851 7.251181 6.406360 7.345223 4.112368 4.728956 4.492059 4.587543 6.318823 6.735528 0.000000 6.681465 7.594607 7.219529 7.207433 7.083582 4.835333 2.180249 4.612341 4.114627 3.423059 2.724139 8.271296 8.545824 1.103809 8.063239 9.815911 7.750374 10.326298 8.383368 9.676531 5.574158 4.842885 7.520121 9.239920 3.743216 2.524354 8.199278 0.000000 6.681039 7.247743 7.558604 7.182934 7.357358 4.835679 2.180611 4.105100 4.621412 2.710658 3.433998 8.831809 9.042202 1.103622 8.367248 10.363861 8.104633 10.814314 8.668971 10.042606 4.827674 5.587142 8.254960 9.857674 2.499095 3.760347 8.075221 1.787981 0.000000 6.637349 7.270473 7.211901 7.545272 7.699453 4.804522 2.171962 4.353383 4.332912 3.090512 3.062310 9.272836 9.724470 1.107254 8.832669 11.065623 8.987715 11.679227 9.729090 11.070551 5.204029 5.174722 8.562147 10.206368 3.208027 3.160802 8.456711 1.780104 1.780631 0.000000 4.435430 5.191002 4.899893 2.623381 2.124683 5.355586 7.458183 6.050202 5.810028 7.076145 6.872850 2.248455 2.889808 8.777719 1.107699 3.812023 3.401531 4.886366 4.570586 5.206143 6.054366 5.624268 3.115513 2.610731 7.791367 7.459003 2.504140 8.909856 9.051790 9.619378 0.000000 7.847285 8.977709 7.806672 6.289702 5.138919 8.350132 9.781980 9.206250 8.200038 9.881348 8.961284 2.766685 2.177892 10.805037 3.955681 1.097287 3.436092 2.178064 3.917613 3.442203 9.519232 7.736417 3.445232 2.368883 10.664091 9.102994 6.460349 10.528762 11.149873 11.731701 4.046904 0.000000 5.460494 6.529200 6.139286 3.976005 3.155820 5.191089 6.022470 5.610869 5.204488 6.003549 5.627859 2.754849 2.177727 6.942336 2.854824 3.434035 1.096808 3.919658 2.179051 3.444785 5.977491 5.291331 2.913771 3.816640 6.620684 6.002510 4.609778 6.802953 7.075960 7.966761 3.329284 4.341562 0.000000 9.672587 10.721059 9.892097 7.973178 6.928082 9.903874 10.903831 10.526207 9.772005 11.004470 10.292144 4.741781 3.450662 11.717613 5.785946 2.178036 3.918787 1.095950 3.438865 2.179552 10.813821 9.488993 5.345940 4.720593 11.633423 10.407226 8.172478 11.358762 11.881471 12.739818 5.736933 2.504017 5.015594 0.000000 7.860521 8.772790 8.637439 6.309720 5.616554 7.435290 7.708723 7.582140 7.437271 7.710236 7.566894 4.735529 3.450264 8.287540 5.097315 3.916379 2.176167 3.437866 1.096054 2.179661 7.874927 7.627086 5.020217 5.590814 8.086071 7.838217 6.804571 8.023773 8.175761 9.384606 5.255901 5.013663 2.506701 4.346288 0.000000 9.686543 10.644100 10.240912 7.989380 7.119777 9.540023 10.043843 9.864040 9.469684 10.105363 9.722992 5.474426 3.943609 10.647585 6.225357 3.444203 3.444619 2.181254 2.182718 1.095749 10.137547 9.453029 5.945811 5.934476 10.548577 9.885784 8.319298 10.289635 10.607226 11.732016 6.216178 4.348071 4.350518 2.513934 2.513556 0.000000 C15H16N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.23769999999985 AuxInfo=1/0/N:14,20,18,19,16,17,10,11,8,9,12,15,7,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:36SO1O1NN2C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;;s6;s6;s7s8;s7s9;;s12;s7;s5s12;s13;s13;s16;s17;s18s19;s8;s9;s12;s12;s10;s11;s4;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4189858 0.1421405 0.1165010 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= 12246 NPrTT= 61892 LenC2= 10171 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.56D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1237.16441987662 -1236.63665625523 0.527763621383 -1237.25648355506 -0.619827299829 -1237.40927361436 -0.152790059296 -1237.72642410629 -0.317150491936 -1237.76262430066 -0.036200194368 -1237.81483038640 -0.052206085733 -1237.82152644473 -0.006696058335 -1237.82243764835 -0.000911203618 -1237.82271247261 -0.000274824259 -1237.82273434949 -0.000021876878 -1237.82273688698 -0.000002537497 -1237.82272824856 0.000008638423 -1237.82273756482 -0.000009316256 -1237.82273772276 -0.000000157946 -1237.82273786588 -0.000000143118 -1237.82273791603 -0.000000050150 -1237.82273792146 -0.000000005431 -1237.82273792166 -0.000000000205 -1237.82273792173 -0.000000000070 -1237.82273792172 0.000000000013 -1237.82273792 21 1.232604580483e+03 -5.967955278292e+03 1.963987049057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207104. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.58D+02 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.50D+02 3.76D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.71D-01 1.18D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.89D-04 1.83D-03. 86 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.06D-08 2.39D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.25D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.70D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.506 -11.465 216.680 14.005 -9.612 164.621 460.534 -8.096 400.204 51.630 -35.495 396.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2571S 2018-03-26T00:33:37.000+02:00 -88.29936 -18.77057 -18.76907 -14.06433 -14.05179 -9.96212 -9.95186 -9.94296 -9.93755 -9.93667 -9.92932 -9.92870 -9.92218 -9.91556 -9.91073 -9.91013 -9.90951 -9.90945 -9.90941 -9.90709 -7.89082 -5.91068 -5.90893 -5.90794 -0.98090 -0.93265 -0.88434 -0.81048 -0.78526 -0.76451 -0.73508 -0.70490 -0.70338 -0.67746 -0.66610 -0.63906 -0.60847 -0.57708 -0.56294 -0.54900 -0.54092 -0.52735 -0.49344 -0.48314 -0.46551 -0.45579 -0.44410 -0.42930 -0.41909 -0.41018 -0.40773 -0.40194 -0.39699 -0.39170 -0.37974 -0.37899 -0.37443 -0.36048 -0.35859 -0.34716 -0.34011 -0.33605 -0.32461 -0.32053 -0.30742 -0.30180 -0.27052 -0.25444 -0.25340 -0.24577 -0.24532 -0.24401 -0.23515 -0.23006 -0.22625 -0.21093 -0.10248 -0.07891 -0.06242 -0.05574 -0.04305 -0.03515 -0.02446 0.00371 0.01596 0.06502 0.07409 0.08169 0.08932 0.09399 0.09863 0.10324 0.11092 0.12231 0.12578 0.12894 0.13592 0.13827 0.14235 0.14695 0.15276 0.15714 0.16433 0.16502 0.16709 0.18004 0.18597 0.18907 0.20531 0.21799 0.23161 0.23360 0.24895 0.25183 0.26282 0.26758 0.27059 0.27146 0.29162 0.30064 0.30320 0.30918 0.31415 0.31599 0.32551 0.33272 0.33695 0.34395 0.34439 0.34927 0.35199 0.35561 0.36798 0.37357 0.37684 0.37848 0.39034 0.39357 0.39516 0.39592 0.40309 0.40793 0.41039 0.41467 0.41883 0.43308 0.43827 0.44675 0.46063 0.46542 0.48270 0.48957 0.49571 0.49693 0.50572 0.51674 0.53084 0.55397 0.57194 0.59339 0.60311 0.60388 0.60674 0.61234 0.62147 0.62724 0.62881 0.64563 0.65660 0.68548 0.69907 0.70764 0.71392 0.72603 0.73914 0.74811 0.78332 0.79451 0.80896 0.82271 0.83904 0.87682 0.87920 0.90301 0.90759 0.90908 0.92197 0.93405 0.94998 0.96664 0.98173 0.99138 0.99592 1.01093 1.02458 1.03152 1.03983 1.06888 1.07441 1.07850 1.08710 1.13044 1.15416 1.17123 1.19498 1.21618 1.24878 1.25380 1.31166 1.33770 1.34251 1.41782 1.42841 1.44433 1.48512 1.54903 5.06817 5.07392 5.13153 7.39330 22.27012 22.28947 22.49408 22.50852 22.53803 22.55100 22.55214 22.59311 22.62695 22.63434 22.65957 22.67476 22.68074 22.75735 22.77063 31.36575 31.47633 41.42912 41.44235 191.63346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O N 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 H H H 0.966359 -0.537757 -0.511251 -0.505508 0.046441 -0.031457 0.451133 -0.240980 -0.232168 -0.364476 -0.361482 -0.573364 0.481367 -0.798633 -0.208885 -0.442700 -0.377572 -0.213130 -0.217191 -0.246186 0.283019 0.286471 0.244009 0.216169 0.244150 0.244152 0.301771 0.230904 0.229765 0.244403 0.231146 0.231692 0.247381 0.226961 0.226047 0.229401 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 20 S O O N N C C C C C C C C C C C C C C C 0.966359 -0.537757 -0.511251 -0.203736 0.046441 -0.031457 0.451133 0.042039 0.054302 -0.120326 -0.117330 -0.113187 0.481367 -0.093562 0.022261 -0.211008 -0.130191 0.013831 0.008856 -0.016785 0.00000 9.07147734e-01 1.94298585e+00 -2.10949742e-01 2.70506073e+02 -1.14648802e+01 2.16679797e+02 1.40049116e+01 -9.61228178e+00 1.64620679e+02 -3.5815 -0.0021 -0.0017 -0.0013 4.1108 7.3693 10.8860 18.6628 27.1704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3919 18.6394 27.1556 33.4472 35.8163 42.8664 76.0632 90.0094 131.0707 154.4088 168.1231 187.4339 213.1985 227.5589 268.7091 281.9354 296.9781 299.9047 356.3528 375.0922 395.4658 404.9288 407.5064 425.5112 437.3070 471.2918 509.9059 551.3379 582.8997 584.8634 616.9509 621.4034 706.1048 707.5952 744.0926 762.9814 778.2119 797.6195 814.4909 829.3741 848.9439 856.1104 880.5116 919.6853 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