Gaussian 09 GINC-KIMIK2123 CBGUSER 000059183 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2697999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6397.inp" -scrdir="/scratch/" chk=000059183.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059183 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 7 14 20 37 20 6 8 24 8 19 9 10 11 12 13 11 25 12 26 27 28 15 20 17 18 16 29 19 30 21 31 22 32 33 23 34 23 35 36 1.7824 1.7869 1.3604 0.9811 1.2342 1.4103 1.4085 1.0165 1.3561 1.352 1.3948 1.395 1.395 1.395 1.3898 1.3948 1.0871 1.3949 1.0867 1.0872 1.0872 1.3904 1.4564 1.3926 1.3927 1.3905 1.0866 1.3856 1.0839 1.3949 1.0872 1.3947 1.0871 1.085 1.3946 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 6 6 8 8 4 4 9 1 1 11 4 4 5 6 6 11 6 6 12 7 7 9 7 7 10 8 8 15 1 1 17 13 13 16 15 15 19 14 14 21 14 14 22 5 5 16 2 2 3 17 17 23 18 18 23 21 21 22 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 37 8 24 24 19 9 10 10 11 12 12 5 13 13 11 25 25 12 26 26 9 27 27 10 28 28 15 20 20 17 18 18 16 29 29 19 30 30 21 31 31 22 32 32 16 33 33 3 13 13 23 34 34 23 35 35 22 36 36 101.26 111.8529 132.6294 113.2617 113.1462 116.7006 120.0059 119.9916 120.0023 119.9952 120.0073 119.9972 118.0878 118.5275 123.3845 119.9995 120.7303 119.2701 120.0011 121.3543 118.6394 120.0059 121.0318 118.9623 119.9939 121.3149 118.6891 118.2337 122.4551 119.3112 119.8407 119.8457 120.3136 119.7328 121.8759 118.3869 117.91 121.0325 121.0572 119.845 121.4444 118.7094 119.8392 121.1568 119.004 124.0382 115.1641 120.7977 122.2603 112.3923 125.3473 119.9957 120.0107 119.9936 119.9994 120.0118 119.9888 120.0072 120.0016 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 37 37 8 8 24 24 6 6 24 24 19 19 8 8 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 4 4 5 5 6 6 25 25 6 6 26 26 8 8 20 20 8 8 15 15 1 1 18 18 1 1 17 17 13 13 29 29 15 15 30 30 14 14 31 31 14 14 32 32 17 17 34 34 18 18 35 35 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 7 7 14 14 20 20 6 6 6 6 8 8 8 8 8 8 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 12 17 18 3 13 9 10 9 10 5 13 5 13 4 13 16 33 11 25 11 25 12 26 12 26 9 27 9 27 10 28 10 28 15 20 15 20 7 27 7 27 7 28 7 28 16 29 16 29 2 3 2 3 21 31 21 31 22 32 22 32 19 30 19 30 5 33 5 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 36 119.9984 -59.793 -60.0008 119.9902 -0.0144 -179.9504 -150.0476 29.7754 17.7013 -162.4757 29.9469 -149.9542 -137.8127 42.2862 -179.8859 0.01 -0.0186 179.9244 179.8246 -0.0686 0.0016 -179.8916 -179.8187 1.0143 0.0043 -179.1627 -179.7847 0.1069 0.0067 179.8984 179.7906 -0.7326 -0.0008 179.476 179.8919 -0.1066 -0.0036 179.9979 -0.0071 -179.901 179.8877 -0.0062 -0.0047 -179.4951 179.1848 -0.3057 0.0048 -179.2146 -179.9967 0.7839 -150.0605 30.0058 29.9411 -149.9926 -179.9977 -0.4072 0.0114 179.6018 -179.985 -0.0395 0.0059 179.9514 -0.0124 -179.807 179.2341 -0.5605 0.0201 -179.9198 179.8146 -0.1253 -0.0165 179.8954 -179.6181 0.2938 -0.0181 179.9869 -179.9648 0.0402 0.0043 179.9904 -179.9076 0.0785 0.013 -179.9731 -179.992 0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11801 LenP2D= 37000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.00626 0.01257 0.01272 0.01468 0.01832 0.01894 0.01953 0.02005 0.02091 0.02113 0.02150 0.02154 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02165 0.02171 0.02175 0.02181 0.02204 0.02218 0.02225 0.02253 0.02275 0.02322 0.02356 0.02849 0.04518 0.06222 0.14598 0.15716 0.15933 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16042 0.16053 0.16141 0.19434 0.21972 0.22003 0.22016 0.22131 0.23042 0.23361 0.23640 0.23859 0.24061 0.24538 0.24796 0.24999 0.25143 0.25578 0.26106 0.27400 0.30404 0.34730 0.35135 0.35139 0.35141 0.35163 0.35175 0.35223 0.35265 0.35269 0.35318 0.35421 0.35549 0.36135 0.37098 0.39112 0.42137 0.42299 0.42499 0.42593 0.43319 0.44095 0.44916 0.45820 0.46356 0.46384 0.46466 0.46494 0.46522 0.46598 0.46803 0.47292 0.47432 0.49159 0.51120 0.51885 0.53724 0.54895 0.74122 0.84623 RFO step: Lambda=-1.67881532D-07. 1 2 3 0.00158759 0.00000158 0.00000000 0.00000093 0.00000026 0.00000026 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 R38 R39 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 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 3.47987 3.48905 2.64189 1.87924 2.40463 2.68018 2.60603 1.96080 2.60210 2.56013 2.69128 2.68993 2.67405 2.67261 2.75210 2.65932 2.07295 2.66284 2.06021 2.06861 2.06942 2.67988 2.77141 2.67374 2.67558 2.65589 2.06603 2.67844 2.06482 2.67037 2.06894 2.67111 2.07019 2.07253 2.67417 2.07091 2.67234 2.07069 2.07006 1.80427 1.89501 2.29271 2.02473 1.96573 2.07198 2.02416 2.18168 2.07734 2.06197 2.13315 2.08534 2.08683 2.08531 2.11104 2.10764 2.09006 2.08544 2.09097 2.07560 2.11654 2.09454 2.09417 2.09446 2.11029 2.09037 2.08251 2.06245 2.11638 2.10435 2.14164 2.04083 2.09934 2.09885 2.06638 2.11795 2.05316 2.12471 2.10532 2.08660 2.09755 2.09903 2.08972 2.09412 2.09932 2.16889 2.01175 2.10255 2.09587 1.99096 2.19635 2.10387 2.08276 2.09650 2.10043 2.08473 2.09797 2.08627 2.09824 2.09867 2.34343 -0.87795 -0.59483 2.60293 0.00054 -3.14007 -3.12086 0.02536 0.02594 -3.11102 0.01171 -3.13179 -3.13496 0.00473 3.13806 -0.00159 0.00191 -3.13951 3.14002 0.00933 -0.00591 -3.13660 3.12347 -0.00467 -0.01336 -3.14151 3.05879 -0.08810 -0.00527 3.13102 -3.07497 0.06999 -0.01420 3.13077 -3.13962 0.00239 0.00004 -3.14114 0.01527 -3.12102 -3.13720 0.00970 0.02354 -3.12141 -3.13182 0.00641 0.00129 -3.14102 -3.14071 0.00016 3.13468 -0.00586 -0.00649 3.13616 -3.09179 0.05249 -0.00818 3.13609 3.08064 -0.06961 -0.00623 3.12671 -0.00105 3.14098 3.14129 0.00013 -0.00059 3.14082 3.14058 -0.00120 0.01527 -3.13763 -3.12901 0.00128 0.01374 -3.13958 -3.11917 0.01070 -0.00785 3.13539 -3.13804 0.00519 -0.00675 3.13320 -3.13653 0.00342 -0.00001 0.00000 0.00011 0.00000 -0.00005 0.00005 0.00006 0.00009 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00007 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 0.00009 -0.00003 -0.00006 0.00003 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 -0.00011 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0.00060 -0.00013 -0.00014 -0.00136 -0.00058 -0.00064 0.00014 0.00037 -0.00042 0.00005 -0.00012 -0.00005 0.00005 -0.00004 0.00006 0.00012 0.00005 0.00011 0.00004 0.00011 -0.00006 -0.00003 -0.00021 -0.00005 0.00001 0.00011 0.00016 -0.00029 -0.00013 0.00050 0.00066 0.00000 0.00017 -0.00010 0.00008 -0.00015 -0.00020 -0.00007 -0.00013 -0.00021 -0.00010 -0.00036 -0.00025 0.00010 -0.00049 0.00026 -0.00034 0.00007 0.00016 0.00007 0.00017 -0.00012 -0.00011 -0.00012 -0.00011 -0.00014 0.00000 -0.00025 -0.00012 0.00023 0.00041 0.00010 0.00028 0.00002 0.00004 -0.00008 -0.00006 0.00007 0.00003 0.00006 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00002 -0.00001 0.00006 0.00004 3.47993 3.48915 2.64220 1.87924 2.40452 2.68028 2.60610 1.96098 2.60217 2.56014 2.69131 2.68994 2.67406 2.67256 2.75222 2.65935 2.07294 2.66290 2.06019 2.06861 2.06942 2.67991 2.77134 2.67372 2.67556 2.65587 2.06604 2.67843 2.06484 2.67039 2.06895 2.67116 2.07019 2.07254 2.67420 2.07092 2.67234 2.07070 2.07007 1.80414 1.89478 2.29295 2.02469 1.96554 2.07207 2.02400 2.18183 2.07734 2.06195 2.13312 2.08540 2.08697 2.08531 2.11091 2.10763 2.09006 2.08544 2.09097 2.07551 2.11663 2.09451 2.09419 2.09447 2.11026 2.09039 2.08253 2.06248 2.11645 2.10425 2.14154 2.04085 2.09942 2.09888 2.06637 2.11793 2.05314 2.12471 2.10533 2.08656 2.09754 2.09909 2.08967 2.09414 2.09934 2.16888 2.01176 2.10254 2.09581 1.99084 2.19653 2.10386 2.08279 2.09648 2.10042 2.08475 2.09796 2.08630 2.09822 2.09866 2.34434 -0.87689 -0.59320 2.60455 0.00079 -3.14038 -3.12026 0.02596 0.02580 -3.11117 0.01035 -3.13238 -3.13560 0.00487 3.13843 -0.00202 0.00197 -3.13962 3.13997 0.00937 -0.00595 -3.13655 3.12359 -0.00462 -0.01325 -3.14147 3.05890 -0.08816 -0.00530 3.13081 -3.07502 0.07000 -0.01409 3.13093 -3.13990 0.00226 0.00054 -3.14048 0.01527 -3.12085 -3.13729 0.00978 0.02339 -3.12161 -3.13190 0.00628 0.00108 -3.14112 -3.14108 -0.00009 3.13478 -0.00636 -0.00623 3.13582 -3.09172 0.05265 -0.00811 3.13626 3.08052 -0.06971 -0.00635 3.12660 -0.00118 3.14098 3.14104 0.00001 -0.00036 3.14123 3.14067 -0.00092 0.01529 -3.13759 -3.12909 0.00122 0.01382 -3.13954 -3.11911 0.01071 -0.00791 3.13535 -3.13812 0.00513 -0.00673 3.13319 -3.13647 0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000022 0.005836 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.246113e-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 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 7 14 20 37 20 6 8 24 8 19 9 10 11 12 13 11 25 12 26 27 28 15 20 17 18 16 29 19 30 21 31 22 32 33 23 34 23 35 36 1.8415 1.8463 1.398 0.9944 1.2725 1.4183 1.3791 1.0376 1.377 1.3548 1.4242 1.4234 1.415 1.4143 1.4563 1.4073 1.097 1.4091 1.0902 1.0947 1.0951 1.4181 1.4666 1.4149 1.4159 1.4054 1.0933 1.4174 1.0927 1.4131 1.0948 1.4135 1.0955 1.0967 1.4151 1.0959 1.4141 1.0958 1.0954 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 20 6 6 8 8 4 4 9 1 1 11 4 4 5 6 6 11 6 6 12 7 7 9 7 7 10 8 8 15 1 1 17 13 13 16 15 15 19 14 14 21 14 14 22 5 5 16 2 2 3 17 17 23 18 18 23 21 21 22 1 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 37 8 24 24 19 9 10 10 11 12 12 5 13 13 11 25 25 12 26 26 9 27 27 10 28 28 15 20 20 17 18 18 16 29 29 19 30 30 21 31 31 22 32 32 16 33 33 3 13 13 23 34 34 23 35 35 22 36 36 103.3772 108.576 131.3624 116.0087 112.6283 118.7155 115.9756 125.0011 119.0227 118.1423 122.2205 119.4809 119.5667 119.4795 120.9537 120.7587 119.7516 119.4867 119.8038 118.9231 121.2685 120.0083 119.9871 120.0038 120.9108 119.7696 119.3193 118.1698 121.2599 120.5703 122.7071 116.9311 120.2832 120.2553 118.395 121.3496 117.6374 121.7369 120.6257 119.5535 120.1805 120.2658 119.732 119.9841 120.282 124.2682 115.2648 120.4671 120.0846 114.0738 125.8416 120.5429 119.3332 120.1207 120.3459 119.446 120.2047 119.5346 120.2203 120.2449 -DE/DX = -0.0001|-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 = -0.0001|-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|-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 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 14 14 7 7 37 37 8 8 24 24 6 6 24 24 19 19 8 8 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 4 4 5 5 6 6 25 25 6 6 26 26 8 8 20 20 8 8 15 15 1 1 18 18 1 1 17 17 13 13 29 29 15 15 30 30 14 14 31 31 14 14 32 32 17 17 34 34 18 18 35 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 7 7 14 14 20 20 6 6 6 6 8 8 8 8 8 8 19 19 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 12 17 18 3 13 9 10 9 10 5 13 5 13 4 13 16 33 11 25 11 25 12 26 12 26 9 27 9 27 10 28 10 28 15 20 15 20 7 27 7 27 7 28 7 28 16 29 16 29 2 3 2 3 21 31 21 31 22 32 22 32 19 30 19 30 5 33 5 33 23 34 23 34 23 35 23 35 22 36 22 36 21 36 21 134.2685 -50.3027 -34.0811 149.1367 0.0307 -179.9128 -178.8124 1.453 1.4861 -178.2486 0.6708 -179.4386 -179.6198 0.2708 179.7977 -0.0913 0.1096 -179.8805 179.9098 0.5344 -0.3388 -179.7142 178.9617 -0.2678 -0.7655 -179.995 175.2558 -5.048 -0.302 179.3942 -176.1829 4.0104 -0.8134 179.3799 -179.8868 0.1371 0.0022 -179.9739 0.8749 -178.8213 -179.7481 0.5557 1.3487 -178.8436 -179.4403 0.3673 0.074 -179.9673 -179.9497 0.009 179.6037 -0.336 -0.3719 179.6885 -177.1466 3.0072 -0.4688 179.685 176.5076 -3.9881 -0.357 179.1472 -0.0601 179.9647 179.9824 0.0072 -0.0337 179.9559 179.9417 -0.0687 0.8749 -179.7729 -179.2791 0.0732 0.7875 -179.8844 -178.7153 0.6128 -0.4496 179.6445 -179.7967 0.2974 -0.3868 179.5191 -179.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2697999999998 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.931022 0.000000 7.992524 2.272932 0.000000 5.982440 4.093731 2.754406 0.000000 6.986665 4.715026 4.313870 2.371009 0.000000 4.572167 5.440376 3.793529 1.410282 3.060970 0.000000 1.782379 8.169092 6.292898 4.200072 5.336207 2.789794 0.000000 7.011990 3.593774 2.974656 1.408526 1.356121 2.581367 5.256347 0.000000 4.058615 6.228340 4.502796 2.429380 4.249019 1.394827 2.416082 3.751852 0.000000 4.058766 6.242659 4.594671 2.429332 3.199583 1.394974 2.416039 3.119783 2.416067 0.000000 2.758437 7.573513 5.733949 3.704954 5.254150 2.415850 1.395005 4.955612 1.394763 2.789735 0.000000 2.758560 7.585502 5.806603 3.705125 4.448632 2.416146 1.394953 4.496254 2.789928 1.394934 2.416140 0.000000 8.226550 2.341255 2.392503 2.405285 2.417622 3.731804 6.461352 1.389827 4.828312 4.295457 6.101014 5.688835 0.000000 1.786882 10.624195 8.899690 6.565521 6.985661 5.221317 2.759275 7.347559 4.947010 4.497502 3.827474 3.225368 8.665728 0.000000 9.302576 2.731310 3.567339 3.669322 2.795346 4.923991 7.568615 2.386062 6.089979 5.284118 7.321562 6.666448 1.390430 9.563965 0.000000 9.301830 4.096421 4.757227 4.146141 2.417597 5.205785 7.641711 2.737617 6.428213 5.340922 7.547736 6.646317 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11.871548 5.772509 7.878573 5.532359 9.749481 7.985558 2.548994 0.000000 3.025174 9.744229 7.951151 5.711739 6.351522 4.495457 2.796505 6.530990 4.351867 3.887309 3.576309 3.005947 7.851167 2.181298 8.808146 8.656963 1.094836 3.447219 7.472518 8.401455 2.180606 3.925186 3.447958 6.275490 5.204041 4.509952 4.014073 3.087532 9.803902 9.553121 0.000000 2.886401 12.860168 10.967805 8.579583 9.054065 7.175501 4.462634 9.419751 6.892248 6.273584 5.648828 4.870467 10.850715 2.180616 11.778829 11.466518 3.446313 1.095499 10.129870 11.465557 3.921267 2.181684 3.446314 9.191648 7.811594 6.832019 5.774436 4.330869 12.837214 12.309930 4.350712 0.000000 8.514384 6.068746 6.153959 4.455726 2.075217 4.956278 6.937949 3.318136 6.378969 4.507264 7.238055 5.662323 3.873776 8.566490 3.419138 2.188184 8.104694 9.488192 1.096738 5.339946 8.633308 9.951056 9.555048 5.308715 6.957259 3.494541 8.310727 5.743124 4.350236 2.530097 7.562979 10.002507 0.000000 5.040031 11.545772 9.997617 7.725962 7.819008 6.657381 5.175672 8.272581 6.752680 5.834013 6.072428 5.049167 9.558010 3.433702 10.288417 9.904615 2.171421 3.921742 8.685093 10.277150 1.095879 3.439761 2.181728 8.383356 7.597565 6.108985 6.491125 4.697538 11.283958 10.639655 2.501788 5.017117 8.529674 0.000000 4.960947 14.288166 12.541660 10.048311 10.160236 8.708393 6.244380 10.719525 8.619307 7.652598 7.487322 6.355850 12.160808 3.437156 12.943976 12.459610 3.926115 2.172900 11.079962 12.917378 3.440367 1.095762 2.181658 10.753459 9.578986 8.001158 7.703847 5.616232 14.020398 13.196902 5.020927 2.504619 10.780222 4.349971 0.000000 5.768868 13.719614 12.135865 9.700907 9.634334 8.506170 6.522860 10.238033 8.572747 7.480810 7.661757 6.430659 11.608555 3.925621 12.293219 11.769669 3.447906 3.445967 10.447170 12.411855 2.182424 2.181813 1.095430 10.424303 9.502189 7.704786 7.996402 5.765061 13.336608 12.447141 4.352215 4.352073 10.124150 2.516413 2.517177 0.000000 10.608443 0.994449 2.358012 4.778368 5.698198 6.122107 8.833491 4.493621 6.512640 7.288450 7.906434 8.552044 3.249021 11.515584 3.748194 5.153494 11.125460 12.850084 5.932255 1.956830 12.145501 13.741585 13.421753 4.078289 5.897864 7.318717 8.392342 9.453084 3.330747 5.812784 10.147376 13.268200 7.018106 12.034397 14.773757 14.240994 0.000000 0.5762225 0.0882740 0.0805283 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11525 LenP2D= 35961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.10D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.59748617007 -1350.61034427802 -0.012858107954 -1350.85235064069 -0.242006362673 -1349.80309315950 1.049257481194 -1350.87924643843 -1.076153278931 -1350.98750299446 -0.108256556033 -1350.99066792709 -0.003164932622 -1350.99095419240 -0.000286265314 -1350.99111059330 -0.000156400898 -1350.99111454398 -0.000003950678 -1350.99104720208 0.000067341897 -1350.99104729743 -0.000000095349 -1350.99104744897 -0.000000151545 -1350.99104773983 -0.000000290860 -1350.99104777588 -0.000000036046 -1350.99104777811 -0.000000002228 -1350.99104777818 -0.000000000072 -1350.99104777820 -0.000000000025 -1350.99104778 18 1.346733729124e+03 -6.824521465731e+03 2.298181123897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64902362e+00 1.02052376e+00 -3.72951412e-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 33 34 35 36 37 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017063812 -0.033495296 0.009326144 -0.028114999 0.013491670 -0.008518196 0.010698767 -0.035438140 0.007900808 -0.005315587 -0.002408231 -0.016686952 0.007030539 0.004304478 0.003031387 -0.020647058 0.021931684 -0.002418127 -0.000273717 0.002920821 -0.003225887 0.046513175 -0.018186833 0.000058120 -0.001605157 -0.010689359 -0.007877384 0.007532001 0.009649637 0.013947884 -0.001030691 -0.008878946 -0.005753686 -0.006395986 0.007049755 0.007464151 -0.026370304 0.001004447 -0.001250889 -0.002314236 0.002451801 -0.000149819 -0.016649476 0.011992115 0.001397767 -0.013348434 0.009674271 0.003838851 -0.003568301 0.001763208 -0.014689289 0.005570381 -0.003006554 0.013545192 0.020270469 0.006774872 -0.003334115 0.009254768 0.006546168 0.002855737 -0.001767139 0.004547828 -0.008892043 0.007249886 0.005716556 0.005802330 0.006329003 0.012774180 -0.000775436 -0.004790390 -0.008441370 0.004997036 -0.004015958 -0.001959146 -0.004901234 -0.004156090 0.003255641 0.000360575 0.004491359 -0.002702792 -0.002106746 0.004830766 0.001041373 0.002984465 -0.004430045 -0.005600805 -0.000195812 -0.002318688 0.005728818 0.000920344 -0.003945751 -0.004765115 -0.001869186 -0.001659999 -0.004706855 0.004036440 0.004011138 0.006966932 -0.000940350 -0.000950244 0.002608562 -0.005886777 0.003315524 0.002433135 0.005055022 0.002836954 0.006131502 -0.000908413 -0.003330292 -0.010480013 0.002858087 0.046513175 0.010499276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.03492580211 -1351.03500349509 -0.000077692983 -1351.03500338942 0.000000105669 -1351.03516947401 -0.000166084594 -1351.03516801045 0.000001463565 -1351.03517007693 -0.000002066477 -1351.03517009209 -0.000000015160 -1351.03517011582 -0.000000023732 -1351.03517011630 -0.000000000482 -1351.03517011641 -0.000000000110 -1351.03517011638 0.000000000029 -1351.03517012 11 1.345285020904e+03 -6.740784149848e+03 2.256967672126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V -88.088604 -18.825666 -18.783570 -14.042192 -14.010945 -10.055415 -10.003998 -9.958224 -9.957807 -9.946517 -9.941378 -9.937757 -9.935298 -9.923653 -9.913427 -9.912797 -9.910120 -9.909219 -9.908866 -9.908822 -9.907895 -9.905967 -9.901640 -7.689989 -5.713423 -5.707988 -5.699185 -1.032533 -0.950806 -0.911119 -0.856669 -0.788526 -0.777936 -0.761139 -0.728680 -0.708220 -0.681936 -0.678016 -0.675056 -0.638479 -0.626521 -0.589226 -0.579537 -0.554545 -0.549072 -0.541865 -0.523311 -0.497043 -0.489202 -0.485882 -0.464240 -0.454497 -0.433940 -0.424490 -0.421072 -0.419241 -0.403885 -0.402402 -0.396523 -0.387732 -0.387007 -0.380746 -0.377055 -0.376094 -0.363637 -0.358240 -0.348074 -0.344974 -0.332043 -0.312690 -0.310313 -0.309631 -0.303534 -0.291463 -0.283051 -0.274623 -0.257573 -0.255279 -0.242527 -0.231625 -0.226755 -0.221276 -0.201774 -0.175404 -0.108873 -0.066910 -0.045828 -0.040178 -0.035571 -0.022894 -0.017610 0.024928 0.026522 0.035960 0.086767 0.091126 0.095606 0.097056 0.106156 0.108427 0.116590 0.119870 0.125653 0.132437 0.139604 0.142851 0.149210 0.151515 0.153282 0.156946 0.160612 0.170189 0.176501 0.189727 0.199503 0.214943 0.217080 0.221290 0.231967 0.240084 0.244176 0.251616 0.262984 0.264397 0.265846 0.271573 0.277519 0.279894 0.284488 0.288474 0.296919 0.304983 0.311975 0.318172 0.320034 0.322665 0.329324 0.337914 0.344073 0.349497 0.351844 0.353307 0.360516 0.361957 0.365450 0.368367 0.377820 0.382341 0.383911 0.386261 0.389785 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74104 1.22734 0.97801 1.00722 1.07798 0.85568 1.78927 1.79783 1.80843 0.21196 0.21097 0.20937 0.58747 0.69259 0.82728 0.31348 0.57740 0.85799 1.13234 0.85940 0.95183 0.89299 1.05895 1.15213 1.23926 0.29440 0.37592 0.47718 1.13250 0.85921 0.96743 0.87708 1.20863 1.09505 1.07919 0.39794 0.28973 0.40825 1.15909 0.83111 0.81876 0.77268 0.98070 1.02943 1.12231 0.13748 0.18905 0.41520 1.15969 0.83036 0.88188 0.74630 1.15052 0.90886 0.88759 0.30735 -0.05540 0.26600 1.17439 0.81409 0.76413 0.32876 0.81152 0.92956 0.83006 -0.08165 -0.13186 0.12965 1.17442 0.81403 0.74105 0.62755 0.82755 0.91393 0.83057 0.03330 0.06364 0.21826 1.17438 0.81398 0.76921 0.31736 0.89551 0.85114 0.80408 0.08914 0.02396 0.15949 1.17434 0.81408 0.74781 0.56297 0.92023 0.89314 0.81205 0.14484 0.13276 0.24507 1.17435 0.81402 0.75326 0.54633 0.90657 0.93003 0.78799 0.00030 0.19840 0.21304 1.17440 0.81407 0.75374 0.53211 0.90870 0.91523 0.78744 -0.02459 0.18756 0.19349 1.17439 0.81401 0.75298 0.53827 0.91888 0.90280 0.78804 -0.01870 0.07572 0.22747 1.17422 0.81402 0.74401 0.44957 0.89765 0.89029 0.85917 -0.07625 -0.03285 0.21675 1.17447 0.81402 0.74707 0.61010 0.87184 0.81545 0.87219 0.08315 0.07615 0.10387 1.17444 0.81401 0.76157 0.54623 0.95532 0.89575 0.74251 0.16527 -0.00340 0.17809 1.17434 0.81420 0.75022 0.51641 0.91004 0.91632 0.80645 0.00288 0.09949 0.21253 1.17439 0.81409 0.75399 0.52030 0.90700 0.85624 0.84904 0.18280 0.04056 0.09351 1.17439 0.81412 0.75349 0.53366 0.87278 0.86068 0.87860 0.04038 0.14042 0.20712 1.17447 0.81413 0.77474 0.49105 0.91171 0.89782 0.75929 0.15190 0.13608 0.20198 1.17461 0.81384 0.80271 0.23986 0.78584 0.89513 0.76559 0.06152 0.13884 0.16730 1.17443 0.81415 0.75682 0.52014 0.87513 0.85504 0.87011 0.03496 0.13841 0.18842 1.17443 0.81417 0.75730 0.51373 0.89224 0.84839 0.85952 0.17043 0.07804 0.10043 1.17441 0.81420 0.75524 0.52413 0.88091 0.86767 0.85569 0.09847 0.18096 0.08952 0.47039 0.15643 0.51446 0.24677 0.50490 0.17694 0.51377 0.23361 0.51351 0.22462 0.51080 0.20603 0.51257 0.24966 0.51329 0.22166 0.51415 0.23806 0.51605 0.23959 0.51563 0.25582 0.51569 0.25576 0.51562 0.25482 0.47053 0.13940 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 37 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.228680 -0.434406 -0.315016 -0.455801 -0.083147 0.431347 -0.244299 0.101760 -0.447304 -0.324291 -0.242149 -0.173852 0.063423 -0.168304 -0.229788 -0.202869 -0.191928 -0.275642 -0.313150 0.154757 -0.227608 -0.208681 -0.241204 0.373177 0.238768 0.318160 0.252617 0.261866 0.283177 0.237775 0.265056 0.247792 0.244357 0.228544 0.228553 0.229560 0.390074 0.00000 -1.29385231e+00 7.71746060e-01 -3.28523240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2886 1.9616 -0.8350 3.9192 -113.0235 -130.9809 -141.0397 5.9124 3.7489 3.3510 15.3245 -2.6329 -12.6917 5.9124 3.7489 3.3510 -185.1598 46.0408 -24.4694 -62.0019 57.2997 -6.3802 -25.5945 14.2372 -8.5895 -30.2701 -12645.2924 -1887.7895 -612.9922 632.7417 270.2468 25.8905 3.6405 -193.0030 -51.0819 -2443.9124 -2452.3817 -426.6532 47.6169 -137.4893 83.9649 0 -1351.0351701 8.369E-9 3.167E-5 11.3934165,-1.957468,-9.4359485,4.3957618,2.7872305,2.4913645 C01 [X(C18H14N2O2S1)] -1.2938523 0.7717461 -0.3285232 @ -0.000004735 -0.000020928 -0.000008566 -0.000124199 0.000038970 -0.000035189 -0.000043972 0.000042909 -0.000041362 0.000070533 0.000038119 0.000073821 -0.000034852 0.000042820 0.000044996 0.000019856 0.000011916 -0.000022217 -0.000011674 0.000029165 0.000003774 0.000038397 -0.000014854 -0.000074782 -0.000023793 -0.000012540 -0.000024042 0.000011760 0.000009428 0.000014528 0.000006293 -0.000015304 -0.000004593 0.000047018 -0.000031151 -0.000010072 -0.000060530 -0.000013183 -0.000033562 0.000015910 0.000017671 0.000004847 0.000001569 0.000008719 -0.000015048 -0.000005649 -0.000004683 0.000025102 -0.000015492 -0.000019911 0.000013372 -0.000015729 -0.000025529 0.000009789 0.000004528 0.000010999 -0.000006409 0.000158018 -0.000047776 0.000090193 -0.000007127 0.000005918 -0.000003972 0.000018066 0.000004965 0.000000131 0.000006006 -0.000004636 0.000017050 -0.000057209 -0.000059363 -0.000037567 -0.000001554 0.000005973 -0.000008833 -0.000004999 -0.000017752 0.000001096 0.000001608 0.000003152 -0.000016447 0.000004149 -0.000001535 -0.000006388 -0.000003875 0.000007326 0.000005794 0.000000213 0.000007576 0.000000058 -0.000010816 0.000003107 0.000007370 -0.000002934 -0.000007157 -0.000000430 0.000000012 -0.000004549 0.000024816 0.000003426 0.000010728 0.000008218 0.000003226 -0.000005046 0.000007295 0.000004269 0.000001526 0.000009534 0.000014282 0.000004911 -0.000012305 308.2697999999998 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000059183 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2697999999998 0 1 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12046.inp" -scrdir="/scratch/" chk=000059183-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 000059183 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000146 0.000044 0.082720 0.028334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.477551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.4962855774 266 620 266 84 84 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 37 37 37 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 0 308.2697999999998 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.297594 0.000000 8.268107 2.314556 0.000000 6.094575 4.284795 2.695535 0.000000 7.108661 4.868777 4.349233 2.381561 0.000000 4.681805 5.685981 3.902045 1.418291 2.998725 0.000000 1.841466 8.484397 6.514055 4.258386 5.369596 2.843366 0.000000 7.145157 3.762389 2.975063 1.379054 1.376972 2.549183 5.317284 0.000000 4.121908 6.279964 4.160046 2.410219 4.398424 1.424163 2.444288 3.752675 0.000000 4.169109 6.732932 5.190255 2.520667 2.939766 1.423447 2.456283 3.148924 2.453871 0.000000 2.802040 7.687173 5.549672 3.717169 5.403376 2.461412 1.415046 4.988936 1.407253 2.834691 0.000000 2.858039 8.057711 6.352068 3.783309 4.300672 2.450653 1.414287 4.549492 2.814903 1.409115 2.443841 0.000000 8.496827 2.403747 2.440385 2.449374 2.465742 3.826012 6.659424 1.456347 4.820115 4.591421 6.161750 5.982082 0.000000 1.846327 11.112650 9.228737 6.865372 7.455233 5.481276 2.893640 7.732932 5.220058 4.664447 4.066041 3.324047 9.140744 0.000000 9.598790 2.758665 3.698091 3.724359 2.834914 5.009829 7.777652 2.466178 6.132760 5.522768 7.426876 6.931392 1.418131 10.105691 0.000000 9.554869 4.163999 4.884693 4.193705 2.450862 5.241331 7.797842 2.814655 6.540622 5.386762 7.701276 6.750638 2.448427 9.874140 1.405435 0.000000 2.869482 10.696670 8.911388 6.572607 7.049750 5.293316 3.211936 7.352891 5.167876 4.500878 4.234678 3.399334 8.723406 1.414880 9.635049 9.384804 0.000000 2.789543 12.421262 10.568993 8.149375 8.562549 6.763033 4.144224 8.954180 6.547417 5.832411 5.361578 4.461122 10.386349 1.415855 11.291332 10.960901 2.454980 0.000000 8.358530 4.992399 5.085316 3.610534 1.354765 4.351849 6.664162 2.350323 5.744253 4.211420 6.755382 5.513737 2.777615 8.586697 2.415009 1.417369 8.127734 9.623128 0.000000 8.902130 1.398028 1.272474 2.896519 3.806069 4.290547 7.086772 2.547240 4.906124 5.373104 6.312200 6.677187 1.466570 9.723596 2.505486 3.792550 9.340286 11.031818 4.244054 0.000000 4.172356 11.669415 10.011649 7.651174 7.842297 6.455868 4.587313 8.287871 6.465300 5.565878 5.617642 4.568419 9.641388 2.443575 10.434740 10.061478 1.413100 2.825878 8.785874 10.349378 0.000000 4.119512 13.268085 11.510614 9.042937 9.230936 7.708397 5.283721 9.739238 7.612151 6.692970 6.507836 5.410330 11.170370 2.446973 11.984079 11.550487 2.830373 1.413493 10.190969 11.898360 2.444439 0.000000 4.673738 12.926319 11.263540 8.826996 8.907824 7.580289 5.469551 9.443250 7.582688 6.582508 6.621207 5.459397 10.834821 2.830193 11.592143 11.135738 2.455975 2.453059 9.807452 11.591901 1.415111 1.414141 0.000000 6.550440 3.765194 1.809902 1.037612 3.268963 2.092566 4.758102 2.019784 2.521318 3.411406 3.927173 4.542602 2.514160 7.463822 3.922560 4.690586 7.189547 8.787440 4.369580 2.385028 8.318654 9.732558 9.529151 0.000000 4.968848 5.818221 3.556641 2.609755 4.900091 2.186790 3.435385 3.979209 1.096956 3.449338 2.168722 3.911849 4.762544 6.150514 6.156186 6.785979 6.073661 7.488500 6.193117 4.517871 7.364599 8.566241 8.518311 2.259865 0.000000 5.041052 6.641781 5.438192 2.772020 2.226217 2.171598 3.449673 2.888937 3.437499 1.090214 3.924823 2.183790 4.328067 5.306478 5.015177 4.640241 5.051980 6.362468 3.348573 5.363135 5.928688 7.084856 6.897134 3.789154 4.344670 0.000000 2.912280 8.288513 6.048569 4.582198 6.436518 3.451763 2.179228 5.913304 2.172393 3.929261 1.094662 3.437313 6.984401 4.334030 8.304967 8.677513 4.611035 5.566879 7.791150 6.955273 5.998135 6.756895 6.945773 4.602310 2.494620 5.019367 0.000000 3.003128 8.894633 7.320384 4.679770 4.737455 3.439940 2.176559 5.248700 3.909940 2.167044 3.436363 1.095091 6.704001 3.010414 7.508498 7.136711 3.163357 3.908593 5.802529 7.539218 4.135083 4.738423 4.837132 5.519733 5.006878 2.511343 4.342844 0.000000 10.596963 2.364853 3.973056 4.606455 3.928046 5.956854 8.765897 3.454905 6.983357 6.568825 8.322638 7.977499 2.163565 11.146180 1.093298 2.183887 10.660742 12.351693 3.423316 2.700758 11.461824 13.051967 12.642404 4.620461 6.879875 6.099706 9.145643 8.584838 0.000000 10.521053 4.821244 5.851765 5.285276 3.425365 6.304842 8.794876 3.906300 7.622066 6.357505 8.759961 7.687819 3.449969 10.759540 2.187399 1.092656 10.244350 11.795800 2.186488 4.689534 10.836214 12.318946 11.871547 5.772508 7.878573 5.532359 9.749481 7.985558 2.548994 0.000000 3.025174 9.744230 7.951152 5.711740 6.351523 4.495457 2.796505 6.530991 4.351868 3.887309 3.576309 3.005948 7.851167 2.181297 8.808146 8.656963 1.094835 3.447218 7.472518 8.401455 2.180605 3.925186 3.447957 6.275490 5.204042 4.509952 4.014074 3.087532 9.803903 9.553120 0.000000 2.886401 12.860168 10.967805 8.579583 9.054064 7.175500 4.462633 9.419751 6.892248 6.273584 5.648828 4.870467 10.850715 2.180616 11.778828 11.466517 3.446313 1.095500 10.129870 11.465557 3.921267 2.181684 3.446314 9.191648 7.811595 6.832019 5.774436 4.330869 12.837214 12.309930 4.350712 0.000000 8.514384 6.068746 6.153959 4.455726 2.075218 4.956278 6.937950 3.318137 6.378969 4.507264 7.238056 5.662323 3.873775 8.566490 3.419139 2.188184 8.104694 9.488192 1.096738 5.339946 8.633307 9.951056 9.555048 5.308715 6.957259 3.494541 8.310728 5.743123 4.350237 2.530097 7.562979 10.002507 0.000000 5.040031 11.545773 9.997617 7.725963 7.819009 6.657381 5.175672 8.272581 6.752681 5.834012 6.072428 5.049167 9.558009 3.433702 10.288417 9.904614 2.171421 3.921741 8.685093 10.277150 1.095879 3.439761 2.181727 8.383356 7.597566 6.108985 6.491126 4.697538 11.283958 10.639654 2.501787 5.017117 8.529674 0.000000 4.960947 14.288166 12.541660 10.048312 10.160236 8.708392 6.244380 10.719525 8.619307 7.652598 7.487321 6.355851 12.160808 3.437156 12.943975 12.459610 3.926115 2.172900 11.079962 12.917378 3.440367 1.095762 2.181658 10.753459 9.578987 8.001158 7.703847 5.616233 14.020398 13.196902 5.020927 2.504619 10.780222 4.349971 0.000000 5.768868 13.719615 12.135865 9.700908 9.634335 8.506170 6.522860 10.238034 8.572747 7.480810 7.661757 6.430659 11.608555 3.925621 12.293219 11.769669 3.447906 3.445967 10.447170 12.411856 2.182424 2.181813 1.095430 10.424303 9.502190 7.704786 7.996402 5.765061 13.336609 12.447141 4.352215 4.352073 10.124151 2.516413 2.517176 0.000000 10.608442 0.994449 2.358011 4.778368 5.698198 6.122108 8.833491 4.493621 6.512640 7.288450 7.906434 8.552043 3.249021 11.515583 3.748194 5.153494 11.125459 12.850084 5.932255 1.956830 12.145501 13.741585 13.421753 4.078289 5.897864 7.318717 8.392342 9.453084 3.330747 5.812784 10.147376 13.268200 7.018107 12.034397 14.773757 14.240994 0.000000 C18H14N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:23,21,22,16,17,18,15,9,10,11,12,19,6,14,7,13,8,20,5,4,2,3,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:37SOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s1;s4s5;s6;s6;s7s9;s7s10;s8;s1;s13;s15;s14;s14;s5s16;s2s3s13;s17;s18;s21s22;s4;s9;s10;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5762225 0.0882740 0.0805283 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= 14535 NPrTT= 74444 LenC2= 11525 LenP2D= 35961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.10D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1350.65778761218 -1350.66046178813 -0.002674175951 -1350.93119868396 -0.270736895830 -1350.81868468889 0.112513995073 -1351.02389998721 -0.205215298319 -1351.03282119201 -0.008921204801 -1351.03463184056 -0.001810648556 -1351.03488417715 -0.000252336581 -1351.03492307294 -0.000038895793 -1351.03507949701 -0.000156424069 -1351.03507790212 0.000001594889 -1351.03508010199 -0.000002199873 -1351.03508006499 0.000000036999 -1351.03508014883 -0.000000083839 -1351.03508015465 -0.000000005813 -1351.03508015499 -0.000000000344 -1351.03508015503 -0.000000000039 -1351.03508015505 -0.000000000026 -1351.03508016 18 1.345285502995e+03 -6.740784934341e+03 2.256968065613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061488. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.26D+03 1.96D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.88D+02 2.36D+00. 111 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.13D+00 1.37D-01. 111 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 7.70D-04 2.39D-03. 96 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.63D-07 4.15D-05. 23 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.24D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.87D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.375 -1.671 242.089 21.587 -4.459 131.601 746.451 3.787 534.309 75.028 -18.716 246.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3295.600S 2017-05-27T20:41:51.000+02:00 -88.08858 -18.82567 -18.78357 -14.04219 -14.01095 -10.05542 -10.00400 -9.95823 -9.95780 -9.94652 -9.94138 -9.93775 -9.93529 -9.92366 -9.91342 -9.91279 -9.91011 -9.90921 -9.90886 -9.90882 -9.90789 -9.90596 -9.90163 -7.68997 -5.71341 -5.70797 -5.69916 -1.03253 -0.95081 -0.91112 -0.85667 -0.78851 -0.77792 -0.76114 -0.72868 -0.70822 -0.68193 -0.67802 -0.67506 -0.63848 -0.62652 -0.58922 -0.57954 -0.55454 -0.54907 -0.54187 -0.52331 -0.49704 -0.48920 -0.48588 -0.46421 -0.45450 -0.43394 -0.42449 -0.42107 -0.41924 -0.40389 -0.40240 -0.39652 -0.38773 -0.38701 -0.38075 -0.37706 -0.37611 -0.36364 -0.35824 -0.34807 -0.34497 -0.33205 -0.31269 -0.31031 -0.30963 -0.30353 -0.29146 -0.28304 -0.27462 -0.25757 -0.25528 -0.24252 -0.23162 -0.22676 -0.22128 -0.20177 -0.17540 -0.10888 -0.06691 -0.04582 -0.04018 -0.03557 -0.02289 -0.01761 0.02494 0.02652 0.03597 0.08677 0.09112 0.09561 0.09706 0.10616 0.10843 0.11659 0.11988 0.12565 0.13244 0.13960 0.14285 0.14921 0.15152 0.15328 0.15695 0.16061 0.17019 0.17650 0.18973 0.19950 0.21496 0.21710 0.22130 0.23190 0.24010 0.24417 0.25161 0.26299 0.26439 0.26585 0.27157 0.27750 0.27986 0.28447 0.28847 0.29691 0.30498 0.31200 0.31817 0.32005 0.32265 0.32932 0.33793 0.34408 0.34951 0.35183 0.35332 0.36053 0.36195 0.36545 0.36838 0.37785 0.38234 0.38392 0.38628 0.38980 0.39348 0.39423 0.39730 0.40052 0.40736 0.41103 0.41842 0.42073 0.42563 0.43178 0.43307 0.44243 0.45018 0.45429 0.46069 0.46599 0.48717 0.49531 0.50450 0.52801 0.53173 0.54031 0.54931 0.55703 0.57079 0.58408 0.58735 0.59420 0.60156 0.61249 0.61312 0.61666 0.62066 0.63853 0.65262 0.65499 0.66466 0.66905 0.67994 0.68435 0.71295 0.73129 0.74701 0.77081 0.77680 0.78095 0.79063 0.80615 0.82217 0.85963 0.86755 0.86970 0.89735 0.90393 0.91487 0.92162 0.92926 0.94281 0.94913 0.97417 0.98151 0.99625 1.00731 1.02406 1.03022 1.03463 1.04561 1.06917 1.08685 1.09089 1.11806 1.14249 1.15608 1.16641 1.18639 1.24149 1.25488 1.29063 1.29388 1.32853 1.34949 1.37221 1.43507 1.47627 1.48994 1.55302 1.62262 1.71365 5.14331 5.16395 5.27588 7.49907 22.25964 22.29106 22.33780 22.45036 22.53376 22.53676 22.54858 22.55451 22.57434 22.58582 22.62985 22.63633 22.65038 22.66358 22.70649 22.71714 22.77036 22.78014 31.50526 31.55764 41.45166 41.52910 191.76425 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 37 S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.228600 -0.434403 -0.314995 -0.455830 -0.083044 0.431544 -0.244146 0.101640 -0.447344 -0.324356 -0.242199 -0.173934 0.063470 -0.168106 -0.229815 -0.202836 -0.192060 -0.275654 -0.313176 0.154715 -0.227614 -0.208646 -0.241194 0.373174 0.238781 0.318129 0.252609 0.261857 0.283181 0.237769 0.265039 0.247793 0.244357 0.228543 0.228527 0.229541 0.390079 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 21 22 23 S O O N N C C C C C C C C C C C C C C C C C C 0.228600 -0.044324 -0.314995 -0.082656 -0.083044 0.431544 -0.244146 0.101640 -0.208563 -0.006227 0.010411 0.087924 0.063470 -0.168106 0.053366 0.034933 0.072979 -0.027860 -0.068819 0.154715 0.000930 0.019881 -0.011653 0.00000 1.30889755e+00 7.39220321e-01 3.43566406e-01 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718.5949 747.0961 758.4178 768.0317 808.0495 811.6373 822.9570 843.6778 858.4459 884.2701 904.1878 911.4560 952.0284 956.7876 972.7128 984.0699 986.0619 990.8950 995.4902 996.9286 997.5779 1016.2441 1054.4835 1063.5374 1076.1825 1080.6117 1094.0969 1114.9887 1165.0119 1170.9436 1185.2188 1186.7779 1203.8784 1246.7279 1296.5372 1305.8596 1319.9391 1347.1337 1354.8288 1361.9677 1375.3631 1410.1911 1421.9473 1426.8941 1443.4658 1459.8039 1479.1277 1506.6248 1560.5587 1573.4827 1585.0977 1589.5475 1598.2027 1609.7819 1647.8623 3123.3316 3125.8127 3126.4245 3133.3515 3146.3392 3148.6405 3154.9820 3157.4142 3167.2917 3167.3194 3187.1276 3195.1486 3259.6641 3534.0244 6.6378 4.7429 4.8584 5.4954 4.6834 7.5362 9.1354 5.3093 5.8296 7.2324 5.8220 7.5848 5.4273 5.8527 6.1818 5.5765 6.2362 5.4304 3.7108 3.0657 6.1640 3.9469 9.2036 3.6531 4.5397 4.0229 3.0343 1.1976 5.7422 5.9099 6.5178 7.0788 6.7684 6.4525 2.2870 6.5131 3.6716 1.5006 6.8860 2.5476 1.5308 5.6095 1.5500 1.2563 1.3629 1.2197 5.8001 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