Gaussian 09 GINC-KIMIK2070 CBGUSER 000287114 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 318.23149999999976 0 1 AuxInfo=1/0/N:22,23,19,20,17,18,15,16,14,10,11,13,12,21,24,25,4,8,9,5,6,7,3,2,1/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.2,21.2,22.2,23.2,24.2/rA:38NN2N2N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;;;;;;s1;;s1s4s11;s3s11;;s10;s10;s14s15;s14s16;s11;s13;s5s6s14;s19;s20s22;s5s7s8;s6s7s9;s15;s16;s17;s18;s19;s20;s22;s23;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14223.inp" -scrdir="/scratch/" chk=000287114.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287114 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 15 16 16 17 18 19 19 20 20 22 22 23 2 10 12 3 13 12 34 21 24 21 25 24 25 24 35 36 25 37 38 15 16 12 13 19 20 17 18 21 17 26 18 27 28 29 22 30 23 31 23 32 33 1.3641 1.4603 1.4556 1.2448 1.4328 1.2912 1.0142 1.3717 1.3916 1.3718 1.3916 1.3854 1.3856 1.3764 1.0082 1.0079 1.3762 1.0079 1.0082 1.4031 1.4049 1.4889 1.4138 1.4056 1.406 1.407 1.407 1.4809 1.3946 1.0906 1.3942 1.0901 1.0952 1.0952 1.3927 1.0903 1.3911 1.0919 1.4057 1.0903 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 2 2 10 1 2 12 21 21 24 24 24 35 25 25 37 1 1 15 12 12 13 1 1 4 3 3 11 17 17 18 10 10 17 10 10 18 14 14 15 14 14 16 11 11 22 13 13 23 5 5 6 19 19 23 20 20 22 5 5 7 6 6 7 1 1 1 2 3 4 5 6 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 24 24 24 25 25 25 10 12 12 3 13 34 24 25 25 35 36 36 37 38 38 15 16 16 13 19 19 4 11 11 11 20 20 18 21 21 17 26 26 18 27 27 15 28 28 16 29 29 22 30 30 23 31 31 6 14 14 23 32 32 22 33 33 7 8 8 7 9 9 115.406 122.305 122.2711 123.8358 122.038 119.991 116.2303 116.2352 114.369 119.767 119.8886 118.5988 119.9241 119.8046 118.6359 119.9727 118.7979 121.2148 119.6094 121.6744 118.7163 117.6996 113.3139 128.9852 118.8916 119.7762 121.3322 119.6537 120.191 120.1554 119.0744 120.7313 120.1784 119.1417 120.6945 120.1621 120.5005 119.8291 119.6704 120.4125 119.8519 119.7356 120.0278 120.2795 119.6927 118.8379 119.5673 121.5947 123.7755 118.1326 118.0919 120.6245 119.8892 119.4863 120.4613 119.9468 119.592 124.6906 117.5753 117.716 124.68 117.5838 117.7193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 12 2 2 12 12 2 2 10 10 1 2 2 34 34 24 24 21 21 25 25 21 21 25 25 24 24 35 35 36 36 37 37 38 38 1 1 16 16 1 1 15 15 13 13 19 19 12 12 19 19 12 12 13 13 3 3 11 11 18 18 21 21 17 17 21 21 17 17 18 18 10 10 26 26 10 10 27 27 11 11 30 30 13 13 31 31 19 19 32 32 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 2 2 10 10 10 10 12 12 12 12 3 13 13 12 12 21 21 24 24 21 21 25 25 24 24 25 25 24 24 24 24 25 25 25 25 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 3 3 15 16 15 16 4 11 4 11 13 11 20 1 11 6 14 7 8 5 14 7 9 5 8 6 9 5 7 5 7 6 7 6 7 17 26 17 26 18 27 18 27 1 4 1 4 3 20 3 20 22 30 22 30 23 31 23 31 15 28 15 28 16 29 16 29 5 6 5 6 14 28 14 28 14 29 14 29 23 32 23 32 22 33 22 33 20 33 20 33 -179.3779 -0.8843 -129.8724 48.7581 51.6336 -129.736 -178.6859 0.9387 -0.2953 179.3293 0.2926 0.1407 -179.8493 179.0701 -0.4863 -0.5711 179.3851 1.3298 -177.0804 -0.6553 179.3884 1.3178 -177.1443 -0.7427 177.6654 -0.6475 177.8126 -8.3237 173.1529 -173.0674 8.4092 -173.2582 8.1705 -8.0295 173.3992 179.0993 -2.3481 0.5027 179.0552 -178.7476 0.7846 -0.1348 179.3974 -0.5101 179.0623 179.5228 -0.9048 0.0108 -179.9993 179.9789 -0.0313 179.9838 -0.031 0.0164 -179.9984 -179.9802 0.0255 0.0301 -179.9643 0.2935 -179.7726 -179.721 0.213 0.0818 -179.9634 -179.9038 0.0511 -6.357 173.6018 173.6285 -6.4127 -0.5787 179.4873 -179.1394 0.9265 -0.1593 179.8857 -179.6941 0.351 -0.001 179.9994 -179.9864 0.0141 -0.0141 179.9897 179.9801 -0.0161 -0.0002 179.9961 179.9994 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 11894 LenP2D= 37520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.36D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00566 0.01031 0.01307 0.01575 0.01593 0.01665 0.01699 0.01769 0.01812 0.01838 0.01865 0.01869 0.01972 0.02002 0.02005 0.02007 0.02011 0.02032 0.02054 0.02062 0.02065 0.02066 0.02091 0.02095 0.02102 0.02107 0.02109 0.02115 0.02121 0.02150 0.02244 0.02793 0.02847 0.04294 0.14773 0.15508 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16019 0.16052 0.16222 0.18790 0.21997 0.22009 0.22411 0.23006 0.24044 0.24333 0.24822 0.24990 0.25000 0.25000 0.25000 0.25000 0.25008 0.25027 0.25197 0.26420 0.26804 0.27984 0.33214 0.34220 0.34228 0.34577 0.34602 0.34633 0.34688 0.34776 0.34804 0.34847 0.35750 0.37868 0.39817 0.40224 0.41218 0.41343 0.41637 0.43912 0.44055 0.44322 0.44628 0.44850 0.45315 0.45540 0.45746 0.46123 0.46274 0.46296 0.46325 0.46410 0.46952 0.47485 0.47903 0.49691 0.49784 0.49958 0.50355 0.51521 0.56115 0.59269 0.70881 RFO step: Lambda=-1.38001096D-07. 1 2 0.00125023 0.00000079 0.00000037 0.00000020 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 R40 R41 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 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.71329 2.73644 2.71565 2.46168 2.68902 2.48095 1.95859 2.59100 2.60143 2.59102 2.60160 2.59172 2.59166 2.59040 1.92098 1.92097 2.59029 1.92099 1.92101 2.67986 2.68349 2.81545 2.69100 2.67989 2.68092 2.68013 2.68196 2.80531 2.65816 2.05869 2.65479 2.06416 2.06644 2.06641 2.66043 2.07107 2.65445 2.06770 2.68556 2.06924 2.06871 1.94427 2.17408 2.16392 2.10233 2.10312 1.96711 2.00732 2.00748 1.98644 2.07537 2.08254 2.12527 2.08265 2.07548 2.12505 2.12417 2.06555 2.09273 2.08440 2.13135 2.06743 2.07815 1.97241 2.23256 2.12973 2.03980 2.11365 2.07551 2.10449 2.10318 2.08707 2.09209 2.10360 2.09421 2.08418 2.10476 2.11188 2.06596 2.10534 2.10496 2.06764 2.11057 2.10396 2.09920 2.08002 2.08811 2.06104 2.13403 2.17419 2.05465 2.05433 2.10236 2.08875 2.09207 2.09084 2.09780 2.09454 2.19559 2.04013 2.04747 2.19535 2.04013 2.04770 -3.10535 -0.00828 -2.52965 0.57080 0.65616 -2.52658 -3.10639 0.02433 -0.01479 3.11593 -0.00966 0.00902 -3.13010 3.10643 -0.02248 0.00105 3.13981 -0.00033 3.14112 -0.00071 -3.13947 -0.00040 -3.14138 -0.00061 3.14112 0.00101 -3.14120 -0.00183 3.13964 -3.14089 0.00057 -3.13997 0.00218 -0.00246 3.13969 3.10055 -0.07232 0.00074 3.11105 -3.10328 0.02898 -0.00207 3.13019 -0.02370 3.10584 3.12200 -0.03163 0.00897 -3.13520 -3.13658 0.00243 3.13343 -0.01092 -0.00409 3.13475 3.13999 -0.00177 0.00084 -3.14091 -0.00124 3.13992 3.13804 -0.00399 -0.00011 3.13651 -3.13939 -0.00277 -0.00285 3.13611 3.13639 -0.00783 0.00092 -3.14022 -3.10918 0.03286 0.00176 -3.13474 -3.13040 0.01629 0.00251 3.14127 -3.13636 0.00240 -0.00249 3.14033 3.13927 -0.00109 0.00084 3.14120 -3.13791 0.00245 -0.00001 0.00000 -0.00001 0.00010 -0.00008 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00074 0.00123 0.00127 0.00040 0.00043 -0.00148 -0.00155 -0.00054 -0.00061 0.00040 -0.00056 -0.00062 0.00003 0.00011 -0.00100 0.00116 0.00036 0.00079 0.00081 -0.00134 0.00004 -0.00078 0.00037 -0.00006 -0.00059 0.00024 -0.00058 -0.00019 0.00005 0.00044 0.00089 0.00014 0.00003 -0.00072 0.00013 0.00011 0.00009 0.00008 -0.00008 0.00005 -0.00004 0.00008 0.00133 0.00124 0.00125 0.00117 -0.00038 -0.00032 -0.00031 -0.00025 0.00026 0.00032 0.00018 0.00025 0.00018 0.00014 0.00012 0.00009 0.00016 0.00007 0.00013 0.00004 -0.00011 -0.00001 -0.00008 0.00003 -0.00149 0.00051 -0.00153 0.00048 -0.00015 -0.00006 -0.00014 -0.00004 0.00005 -0.00005 -0.00008 -0.00018 0.00000 0.00001 -0.00006 -0.00005 0.00007 0.00004 0.00011 0.00008 -0.00014 -0.00011 -0.00015 -0.00012 2.71358 2.73641 2.71558 2.46181 2.68894 2.48099 1.95856 2.59099 2.60145 2.59101 2.60162 2.59172 2.59166 2.59042 1.92098 1.92098 2.59031 1.92099 1.92100 2.67986 2.68349 2.81539 2.69101 2.67988 2.68096 2.68013 2.68196 2.80531 2.65815 2.05868 2.65478 2.06416 2.06645 2.06641 2.66041 2.07106 2.65442 2.06770 2.68556 2.06924 2.06870 1.94425 2.17404 2.16402 2.10226 2.10314 1.96710 2.00732 2.00748 1.98644 2.07535 2.08253 2.12530 2.08264 2.07545 2.12508 2.12416 2.06554 2.09275 2.08442 2.13134 2.06742 2.07813 1.97249 2.23251 2.12975 2.03979 2.11363 2.07553 2.10448 2.10317 2.08705 2.09206 2.10364 2.09421 2.08419 2.10475 2.11188 2.06593 2.10538 2.10495 2.06763 2.11059 2.10399 2.09919 2.08000 2.08813 2.06100 2.13405 2.17419 2.05466 2.05433 2.10236 2.08872 2.09210 2.09083 2.09779 2.09456 2.19558 2.04014 2.04746 2.19535 2.04014 2.04769 -3.10546 -0.00754 -2.52842 0.57206 0.65656 -2.52615 -3.10787 0.02278 -0.01533 3.11532 -0.00925 0.00846 -3.13072 3.10646 -0.02237 0.00005 3.14096 0.00003 -3.14127 0.00010 -3.14081 -0.00036 3.14102 -0.00024 3.14106 0.00042 -3.14096 -0.00241 3.13945 -3.14085 0.00101 -3.13908 0.00232 -0.00243 3.13897 3.10068 -0.07220 0.00083 3.11113 -3.10336 0.02903 -0.00211 3.13028 -0.02238 3.10709 3.12325 -0.03046 0.00859 -3.13552 -3.13689 0.00218 3.13369 -0.01059 -0.00390 3.13500 3.14016 -0.00162 0.00096 -3.14082 -0.00108 3.13999 3.13817 -0.00395 -0.00022 3.13650 -3.13947 -0.00275 -0.00434 3.13662 3.13487 -0.00735 0.00077 -3.14028 -3.10932 0.03282 0.00181 -3.13480 -3.13047 0.01611 0.00252 3.14128 -3.13642 0.00235 -0.00241 3.14038 3.13938 -0.00101 0.00070 3.14110 -3.13806 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.006382 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.167858e-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 R40 R41 1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 15 16 16 17 18 19 19 20 20 22 22 23 2 10 12 3 13 12 34 21 24 21 25 24 25 24 35 36 25 37 38 15 16 12 13 19 20 17 18 21 17 26 18 27 28 29 22 30 23 31 23 32 33 1.4358 1.4481 1.4371 1.3027 1.423 1.3129 1.0364 1.3711 1.3766 1.3711 1.3767 1.3715 1.3714 1.3708 1.0165 1.0165 1.3707 1.0165 1.0166 1.4181 1.42 1.4899 1.424 1.4181 1.4187 1.4183 1.4192 1.4845 1.4066 1.0894 1.4049 1.0923 1.0935 1.0935 1.4078 1.096 1.4047 1.0942 1.4211 1.095 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A62 A63 2 2 10 1 2 12 21 21 24 24 24 35 25 25 37 1 1 15 12 12 13 1 1 4 3 3 11 17 17 18 10 10 17 10 10 18 14 14 15 14 14 16 11 11 22 13 13 23 5 5 6 19 19 23 20 20 22 5 5 7 6 6 7 1 1 1 2 3 4 5 6 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 24 24 24 25 25 25 10 12 12 3 13 34 24 25 25 35 36 36 37 38 38 15 16 16 13 19 19 4 11 11 11 20 20 18 21 21 17 26 26 18 27 27 15 28 28 16 29 29 22 30 30 23 31 31 6 14 14 23 32 32 22 33 33 7 8 8 7 9 9 111.3984 124.5657 123.9835 120.4548 120.4996 112.7071 115.0109 115.0199 113.8147 118.9102 119.3206 121.7691 119.3273 118.916 121.7563 121.7059 118.3475 119.9047 119.427 122.1175 118.4551 119.0695 113.0109 127.9162 122.0244 116.8721 121.1033 118.9181 120.5782 120.5036 119.5801 119.8681 120.5273 119.9896 119.4145 120.5937 121.0021 118.3708 120.6272 120.6054 118.4671 120.9268 120.5483 120.2754 119.1761 119.6399 118.0891 122.271 124.5721 117.7231 117.7047 120.4566 119.6765 119.8667 119.7964 120.1953 120.0083 125.7978 116.891 117.3112 125.7845 116.8911 117.3244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 12 2 2 12 12 2 2 10 10 1 2 2 34 34 24 24 21 21 25 25 21 21 25 25 24 24 35 35 36 36 37 37 38 38 1 1 16 16 1 1 15 15 13 13 19 19 12 12 19 19 12 12 13 13 3 3 11 11 18 18 21 21 17 17 21 21 17 17 18 18 10 10 26 26 10 10 27 27 11 11 30 30 13 13 31 31 19 19 32 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 2 2 10 10 10 10 12 12 12 12 3 13 13 12 12 21 21 24 24 21 21 25 25 24 24 25 25 24 24 24 24 25 25 25 25 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 3 3 15 16 15 16 4 11 4 11 13 11 20 1 11 6 14 7 8 5 14 7 9 5 8 6 9 5 7 5 7 6 7 6 7 17 26 17 26 18 27 18 27 1 4 1 4 3 20 3 20 22 30 22 30 23 31 23 31 15 28 15 28 16 29 16 29 5 6 5 6 14 28 14 28 14 29 14 29 23 32 23 32 22 33 22 33 20 33 20 -177.9234 -0.4743 -144.938 32.7043 37.5953 -144.7624 -177.983 1.3941 -0.8476 178.5296 -0.5533 0.5166 -179.3415 177.9852 -1.2881 0.0599 179.8977 -0.0191 -180.0271 -0.0408 -179.8786 -0.0229 180.012 -0.0351 179.9729 0.0576 -179.9774 -0.1047 179.8881 -179.9599 0.0329 -179.9069 0.125 -0.1409 179.891 177.6487 -4.1435 0.0424 178.2502 -177.8048 1.6607 -0.1187 179.3468 -1.3582 177.9518 178.8777 -1.8124 0.5142 -179.6336 -179.713 0.1392 179.5322 -0.6256 -0.2342 179.6081 179.9079 -0.1012 0.0484 -179.9607 -0.0708 179.9039 179.7967 -0.2285 -0.0064 179.7087 -179.8741 -0.1589 -0.1633 179.6859 179.7022 -0.4487 0.0526 -179.9215 -178.1431 1.8827 0.1006 -179.6075 -179.3585 0.9334 0.144 179.9816 -179.7 0.1376 -0.1425 179.9279 179.867 -0.0626 0.0481 179.9778 -179.7892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.23149999999976 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0.90448 0.32634 0.12457 0.27297 1.15969 0.83037 0.87849 0.74495 0.95116 1.06141 0.93023 0.02697 0.22677 0.32055 1.15969 0.83037 0.87849 0.74460 0.93933 1.07665 0.92673 0.00618 0.25566 0.31351 1.15970 0.83044 0.88062 0.72919 1.11237 0.89333 0.93385 0.30981 -0.02605 0.30028 1.15907 0.83133 0.82585 0.71729 0.99761 0.98080 1.17948 0.17164 0.20396 0.50449 1.15907 0.83133 0.82576 0.71713 0.99444 0.98493 1.17887 0.17196 0.20371 0.50472 1.17438 0.81401 0.76793 0.30427 0.77921 0.95478 0.83988 -0.14107 -0.18977 0.12874 1.17428 0.81379 0.75051 0.45904 0.90587 0.90071 0.82597 -0.03886 -0.13215 0.12742 1.17441 0.81402 0.77174 0.25628 0.88797 0.84893 0.80640 0.18140 0.06929 0.15585 1.17435 0.81380 0.76483 0.40538 0.91516 0.86561 0.81455 -0.03967 0.07426 0.17744 1.17433 0.81381 0.75672 0.45938 0.89925 0.91522 0.80739 -0.08980 -0.21365 0.14671 1.17435 0.81398 0.75485 0.53489 0.93723 0.91355 0.77958 0.04339 0.16187 0.22747 1.17434 0.81399 0.75261 0.54644 0.93522 0.91262 0.78585 0.10088 0.15195 0.22525 1.17436 0.81395 0.75291 0.56687 0.93069 0.92113 0.77217 0.04815 0.16299 0.21081 1.17436 0.81396 0.75304 0.56241 0.93259 0.91803 0.77255 0.05429 0.15778 0.21765 1.17435 0.81401 0.75315 0.53272 0.92683 0.90426 0.79913 0.03250 0.16057 0.21263 1.17437 0.81403 0.75692 0.53410 0.91614 0.91491 0.79380 0.05060 0.16231 0.20246 1.17447 0.81392 0.78391 0.35322 0.93718 0.84522 0.75028 -0.06120 0.15758 0.21831 1.17439 0.81410 0.75643 0.53138 0.93598 0.89382 0.78967 0.07086 0.09552 0.19306 1.17440 0.81413 0.75844 0.51459 0.95176 0.88161 0.78380 0.13545 0.01240 0.17331 1.17448 0.81430 0.78498 0.23487 0.87732 0.85737 0.77399 0.21473 0.06882 0.17830 1.17448 0.81430 0.78497 0.23512 0.87660 0.85843 0.77364 0.20378 0.08368 0.17433 0.51354 0.22148 0.51371 0.22673 0.51031 0.21565 0.51021 0.21457 0.51743 0.25798 0.51092 0.22289 0.51719 0.24338 0.51648 0.24198 0.50819 0.24743 0.49276 0.17691 0.49358 0.17710 0.49354 0.17693 0.49266 0.17649 0.7415 -2.4067 -1.2729 2.8217 -79.2106 -125.5435 -148.9572 -10.5190 -4.0297 -6.6505 38.6932 -7.6397 -31.0535 -10.5190 -4.0297 -6.6505 20.1484 -16.0005 -34.8465 -99.4055 -35.3610 -34.7697 5.8822 -1.9672 -26.3240 37.6977 -12850.3296 -1224.9406 -413.8923 -174.3128 -65.9433 -46.5381 -64.3883 -113.3598 7.2728 -2236.6502 -3083.4988 -305.1600 -65.1120 -87.2645 -27.3761 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 0 318.23149999999976 AuxInfo=1/0/N:22,23,19,20,17,18,15,16,14,10,11,13,12,21,24,25,4,8,9,5,6,7,3,2,1/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.2,21.2,22.2,23.2,24.2/rA:38NN2N2N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;;;;;;s1;;s1s4s11;s3s11;;s10;s10;s14s15;s14s16;s11;s13;s5s6s14;s19;s20s22;s5s7s8;s6s7s9;s15;s16;s17;s18;s19;s20;s22;s23;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435810 0.000000 2.377923 1.302665 0.000000 2.371097 3.711598 4.218425 0.000000 6.527929 7.316839 8.606449 6.878492 0.000000 6.512560 6.917697 8.201250 7.509247 2.427621 0.000000 8.530142 9.106035 10.407218 9.133863 2.446367 2.446273 0.000000 8.787192 9.622351 10.903440 8.882012 2.341178 4.104445 2.342042 0.000000 8.765127 9.034930 10.283369 9.818037 4.104625 2.341207 2.342132 4.681963 0.000000 1.448060 2.382347 3.604470 2.884884 5.105113 5.106403 7.083324 7.391006 7.392700 0.000000 2.441055 2.840531 2.490324 2.519379 8.742142 8.907859 10.859220 10.910056 11.165561 3.823195 0.000000 1.437062 2.543223 2.912037 1.312861 7.295004 7.587418 9.448531 9.445304 9.879617 2.547222 1.489871 0.000000 2.752670 2.367140 1.422968 3.762488 9.272131 9.130890 11.241277 11.521435 11.301709 4.187869 1.424018 2.516405 0.000000 4.284253 4.955829 6.254183 5.135408 2.444875 2.444645 4.246094 4.785871 4.785677 2.837232 6.629735 5.254319 7.005614 0.000000 2.503285 3.642299 4.791808 2.874406 4.250459 4.903327 6.492140 6.399468 7.244228 1.418118 4.525335 3.094676 5.170812 2.458697 0.000000 2.462955 2.745825 4.012884 4.173624 4.898029 4.247232 6.487996 7.238915 6.397117 1.420044 4.841974 3.738116 4.912537 2.453170 2.456739 0.000000 3.779273 4.750215 5.986964 4.147511 2.843843 3.743543 5.115572 5.022391 6.054325 2.441124 5.915302 4.474458 6.505485 1.418261 1.406636 2.820475 0.000000 3.754835 4.108989 5.388277 5.130328 3.744021 2.842378 5.114685 6.054514 5.020359 2.446319 6.160101 4.940054 6.303763 1.419234 2.829295 1.404856 2.443839 0.000000 3.773644 4.254617 3.763681 3.055280 9.777119 10.123346 11.974076 11.853945 12.401789 5.070045 1.418136 2.545081 2.441998 7.797606 5.568369 6.162714 6.956270 7.438120 0.000000 4.169701 3.623463 2.421246 4.985485 10.683465 10.487874 12.632295 12.932197 12.619548 5.599542 2.475422 3.828525 1.418681 8.405982 6.578159 6.254680 7.918347 7.653330 2.832766 0.000000 5.768669 6.392751 7.694848 6.497319 1.371098 1.371107 2.761587 3.565665 3.565763 4.321737 8.106357 6.713095 8.485363 1.484509 3.816709 3.812046 2.521378 2.521279 9.250358 9.881748 0.000000 4.891310 5.052418 4.234339 4.459750 11.112913 11.351729 13.277592 13.217683 13.603434 6.274407 2.454103 3.831745 2.812473 9.065054 6.882270 7.266883 8.280406 8.600851 1.407838 2.444726 10.534618 0.000000 5.054234 4.803544 3.714775 5.264276 11.527134 11.519856 13.583308 13.718585 13.706724 6.500149 2.848984 4.338435 2.440661 9.337290 7.319253 7.309885 8.706564 8.698578 2.455590 1.404676 10.821756 1.421138 0.000000 7.871688 8.603354 9.901076 8.232268 1.376617 2.733716 1.371478 1.370781 3.555034 6.437324 10.109085 8.662560 10.614465 3.681185 5.626107 6.103240 4.219527 4.838730 11.146956 12.023088 2.317542 12.484256 12.888856 0.000000 7.859756 8.284984 9.570064 8.738649 2.733953 1.376707 1.371446 3.554979 1.370725 6.438429 10.245252 8.897311 10.498033 3.681203 6.108338 5.622923 4.839002 4.218196 11.435923 11.859058 2.317741 12.686163 12.882816 2.297991 0.000000 2.737920 4.019166 4.989841 2.341158 4.891921 5.872058 7.254036 6.851068 8.202691 2.176380 4.237067 2.840972 5.095824 3.446393 1.089413 3.442976 2.173066 3.918404 5.079885 6.450902 4.692732 6.424956 7.018556 6.256428 7.009383 0.000000 2.663903 2.433372 3.554149 4.659854 5.872271 4.895057 7.256411 8.203091 6.855468 2.175602 4.810297 3.978490 4.609188 3.445795 3.442392 1.092306 3.912695 2.174568 6.171971 5.840858 4.693911 7.128961 6.991294 7.010287 6.259849 4.340130 0.000000 4.675477 5.724595 6.922653 4.644389 2.467584 4.069945 4.904064 4.335883 6.245267 3.438467 6.630724 5.178288 7.338854 2.163592 2.177532 3.913815 1.093515 3.427211 7.548916 8.739217 2.711531 8.903957 9.437645 3.791674 4.928906 2.517284 5.006066 0.000000 4.639870 4.768317 5.990993 6.136395 4.071212 2.467255 4.903826 6.245970 4.334300 3.444475 7.012188 5.877222 7.020280 2.165509 3.922611 2.179082 3.427703 1.093496 8.319380 8.311007 2.712657 9.423842 9.423568 4.929319 3.791043 5.011671 2.522824 4.317683 0.000000 4.182464 4.948784 4.668011 2.785750 9.651265 10.214765 11.914380 11.617994 12.512743 5.296389 2.186181 2.780741 3.442577 7.851387 5.550293 6.489905 6.889035 7.662360 1.095962 3.928553 9.252872 2.165061 3.442328 11.008679 11.480058 4.918880 6.648600 7.355356 8.599264 0.000000 4.750031 3.896279 2.594920 5.906811 11.167806 10.783337 13.001789 13.447049 12.827434 6.113349 3.449443 4.677487 2.161400 8.834912 7.197410 6.581542 8.479229 7.966151 3.926271 1.094178 10.284569 3.452855 2.193533 12.477772 12.153514 7.181665 6.030556 9.353996 8.519791 5.022186 0.000000 5.878980 6.128610 5.329233 5.137206 11.931601 12.281636 14.141823 13.974750 14.547836 7.220633 3.442885 4.712277 3.907467 9.966250 7.724050 8.261088 9.112865 9.569530 2.169676 3.435372 11.419980 1.094996 2.183693 13.301373 13.599765 7.176558 8.161885 9.666166 10.414962 2.484256 4.362246 0.000000 6.116841 5.762647 4.591923 6.341879 12.606472 12.554033 14.645056 14.803013 14.716735 7.564470 3.943663 5.433143 3.436270 10.400085 8.403750 8.326498 9.789270 9.723081 3.444808 2.172164 11.884125 2.184984 1.094712 13.966131 13.921461 8.099896 7.946857 10.522910 10.412934 4.340475 2.539557 2.513923 0.000000 3.271981 4.501501 4.783030 1.036442 7.738380 8.476681 10.021845 9.643956 10.774800 3.917505 2.637724 1.961717 4.036354 6.115643 3.850581 5.187365 5.075702 6.147089 2.648046 5.061967 7.438628 4.025523 5.057070 9.074922 9.679375 3.182384 5.617038 5.460264 7.143177 2.050194 6.077124 4.521108 6.083267 0.000000 8.567039 9.499198 10.750738 8.451128 2.507722 4.675732 3.263901 1.016540 5.574091 7.229554 10.566195 9.102606 11.265826 4.854144 6.100542 7.275132 4.795784 6.218543 11.429647 12.669415 3.866324 12.803495 13.379076 2.063902 4.359169 6.402098 8.298171 3.943325 6.576340 11.128484 13.242840 13.512401 14.464304 9.151682 0.000000 9.768346 10.570270 11.858239 9.886746 3.267328 4.692251 2.519844 1.016536 4.786325 8.360154 11.913193 10.448263 12.506873 5.692234 7.401959 8.136787 6.016680 6.899743 12.863867 13.917635 4.380965 14.227815 14.720015 2.068118 3.874718 7.867219 9.067167 5.351503 6.986136 12.625627 14.414251 14.986340 15.803782 10.644299 1.776178 0.000000 9.748593 10.039443 11.291759 10.734233 4.692602 3.267417 2.520145 4.786553 1.016544 8.361722 12.147288 10.841891 12.305157 5.692172 8.142027 7.399517 6.899928 6.014779 13.369620 13.628161 4.381176 14.586341 14.709037 3.875022 2.068144 9.066448 7.871615 6.985878 5.349960 13.452239 13.839053 15.521297 15.723188 11.677107 5.756091 4.672538 0.000000 8.535980 8.672450 9.877762 9.768070 4.675917 2.507820 3.263999 5.574099 1.016554 7.231918 10.925939 9.714025 10.956492 4.853874 7.280768 6.099061 6.217884 4.793376 12.200493 12.229619 3.866448 13.345857 13.362410 4.359206 2.063922 8.298648 6.407219 6.575232 3.941247 12.387054 12.371617 14.317523 14.343122 10.742691 6.415509 5.755877 1.776087 0.000000 0.8342715 0.0748305 0.0696584 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 11859 LenP2D= 37432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 253 253 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1108.37429836385 -1107.79868739996 0.575610963885 -1108.31324894084 -0.514561540881 -1108.72520141461 -0.411952473771 -1108.75066739807 -0.025465983454 -1108.79761945011 -0.046952052046 -1108.80241313018 -0.004793680072 -1108.80296915220 -0.000556022019 -1108.80305110274 -0.000081950535 -1108.80305930611 -0.000008203371 -1108.80304457747 0.000014728642 -1108.80305142429 -0.000006846827 -1108.80304586546 0.000005558831 -1108.80305329084 -0.000007425373 -1108.80305353511 -0.000000244276 -1108.80305354245 -0.000000007342 -1108.80305354268 -0.000000000229 -1108.80305354278 -0.000000000100 -1108.80305354276 0.000000000023 -1108.80305354 19 1.104134940895e+03 -6.389420197871e+03 2.273307590068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91730112e-01 -9.46871057e-01 -5.00781470e-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 38 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001542674 -0.034093589 -0.016610483 -0.070213022 0.021711728 0.009609149 0.077394662 0.021104252 0.010395716 -0.022528362 -0.002720326 -0.001230153 -0.009315297 -0.006435870 0.001961850 -0.009710767 0.005536517 -0.002631886 0.005464619 0.000214454 0.000223909 0.004812890 0.006872661 -0.005868192 0.004962844 -0.006502911 0.006039595 0.019701873 0.002248206 0.000512443 -0.005801705 -0.002103869 -0.001053373 0.000144054 0.006194055 0.004004957 -0.016743917 0.000542204 0.000596725 -0.011751177 -0.000211605 -0.000814159 0.004587512 -0.005813265 0.001486667 0.005640427 0.004156021 -0.000143767 -0.003192325 -0.010416489 0.004008209 -0.005353596 0.010037775 -0.003552674 -0.004564097 -0.007043130 -0.003855780 -0.002412121 0.009630178 0.005137462 -0.014873825 -0.000533198 -0.000722231 0.008233339 -0.007013207 -0.003764050 0.012135248 0.002250921 0.001273333 0.008190000 0.013894410 -0.000742162 0.009298337 -0.013113831 0.001431486 0.001336134 0.000563206 -0.000134741 0.002994512 0.000945644 -0.000044802 -0.001948138 0.002543060 -0.000886469 -0.001842516 -0.002530906 0.000989020 -0.000925835 -0.003308283 -0.001679123 -0.001510440 0.001646452 0.000865047 0.002043889 -0.002291609 -0.001164278 0.002492916 0.000694492 0.000375341 0.013667798 -0.006629608 -0.004052209 0.008083135 -0.004373613 0.002626181 -0.009093501 0.003582116 -0.000457107 -0.008775789 -0.004314391 -0.000134887 0.007829566 0.005081349 -0.001994562 0.077394662 0.012466601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1108.81788508573 -1108.81791186511 -0.000026779379 -1108.81791095566 0.000000909443 -1108.81791211162 -0.000001155955 -1108.81791215860 -0.000000046979 -1108.81791217625 -0.000000017648 -1108.81791217719 -0.000000000947 -1108.81791217737 -0.000000000172 -1108.81791217738 -0.000000000015 -1108.81791218 9 1.103663827623e+03 -6.376490008757e+03 2.267123773855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V -14.090334 -14.087814 -14.048562 -14.018703 -14.018671 -13.991993 -13.988362 -13.988298 -13.985696 -10.007345 -10.007324 -10.002387 -9.974802 -9.965876 -9.952313 -9.952071 -9.939539 -9.937973 -9.936370 -9.933767 -9.910846 -9.903316 -9.901059 -9.899867 -9.898924 -0.996942 -0.941431 -0.887107 -0.872856 -0.844735 -0.836045 -0.799889 -0.797312 -0.779074 -0.769967 -0.728942 -0.716398 -0.689838 -0.674522 -0.638588 -0.629810 -0.600993 -0.597882 -0.573762 -0.552687 -0.548440 -0.530059 -0.519756 -0.508128 -0.496393 -0.476658 -0.467637 -0.457798 -0.445886 -0.438211 -0.426955 -0.425443 -0.423027 -0.415550 -0.409638 -0.405563 -0.390679 -0.382886 -0.368707 -0.358517 -0.353496 -0.344000 -0.343050 -0.333179 -0.332910 -0.326876 -0.304064 -0.303514 -0.297265 -0.295024 -0.274419 -0.252071 -0.233296 -0.228458 -0.218254 -0.216790 -0.214285 -0.207570 -0.206867 -0.205165 -0.197017 -0.111521 -0.091300 -0.072924 -0.037864 -0.036242 -0.023886 -0.009617 0.012345 0.044399 0.067326 0.071350 0.075089 0.088075 0.091449 0.102542 0.108208 0.109984 0.114708 0.117476 0.123036 0.128860 0.144259 0.150343 0.157941 0.162106 0.165737 0.171499 0.176047 0.184835 0.195656 0.196547 0.203719 0.212034 0.216332 0.220542 0.231373 0.235869 0.240409 0.245911 0.247499 0.251833 0.263142 0.267046 0.272583 0.280177 0.283516 0.290858 0.294803 0.297191 0.310965 0.313665 0.321090 0.326401 0.330020 0.334428 0.337484 0.338117 0.349409 0.351919 0.354761 0.361836 0.362392 0.364872 0.367670 0.371155 0.377267 0.379167 0.387260 0.389262 0.392561 0.398803 0.399391 0.409044 0.413009 0.419785 0.427570 0.435370 0.437946 0.440225 0.445950 0.449243 0.455766 0.460107 0.467844 0.472242 0.481207 0.486982 0.500807 0.506956 0.516412 0.529381 0.539003 0.545176 0.557263 0.561296 0.564142 0.569509 0.577420 0.588375 0.592873 0.599663 0.611253 0.618925 0.631551 0.636134 0.644792 0.646290 0.653099 0.665284 0.674518 0.688466 0.710850 0.717938 0.720657 0.728117 0.736202 0.762768 0.768567 0.800468 0.805431 0.826251 0.852596 0.864745 0.868141 0.878168 0.890677 0.896639 0.914017 0.925451 0.927040 0.928723 0.933114 0.942654 0.953057 0.966195 0.981538 0.985575 0.997326 1.024472 1.046740 1.070845 1.085002 1.089175 1.104088 1.117946 1.147041 1.166184 1.183902 1.185836 1.198028 1.254073 1.266622 1.282129 1.297111 1.315572 1.349671 1.394392 1.398817 1.411616 1.443549 1.453916 1.472668 1.514608 1.529729 1.554776 22.259497 22.327412 22.444328 22.459321 22.494551 22.521456 22.547749 22.587693 22.591308 22.604976 22.652589 22.664674 22.696544 22.741141 22.754035 22.795655 31.374789 31.449382 31.458324 31.476931 31.515465 31.535743 31.537750 31.570541 31.594219 22.047173 22.045259 22.044677 22.045734 22.045734 22.045808 22.044919 22.045263 22.046958 15.957525 15.957760 15.956339 15.955204 15.952702 15.956290 15.952551 15.954477 15.955690 15.955821 15.954341 15.953159 15.953875 15.953740 15.953930 15.953857 2.015217 1.804656 2.017075 1.947672 1.949455 1.806973 1.741058 2.026287 2.138151 1.633253 1.779091 1.668237 1.723518 1.619364 1.830349 1.674983 1.822566 1.788408 1.603740 1.669746 1.486978 1.385750 1.517300 1.653676 1.422677 1.361124 1.534040 1.535558 1.614474 1.449721 1.454563 1.333199 1.787493 1.576908 1.332960 1.160998 1.465441 1.335984 1.198035 1.238761 1.393536 1.387980 1.380050 1.363829 1.160481 1.586918 1.703058 1.651186 1.469787 1.649820 1.330170 1.244656 1.564337 1.477522 1.607914 1.754126 2.083807 1.922419 1.765939 1.909213 1.630941 1.872432 1.553197 1.710866 1.735317 1.732504 1.735189 1.765011 1.897115 1.989043 1.455712 1.352408 2.128413 2.088280 1.535719 1.987603 1.689974 1.314578 1.194252 1.267229 1.484652 1.896827 1.685221 2.101129 1.357969 2.005206 1.338573 1.613409 1.693715 1.394612 1.653001 1.813726 1.535880 1.609551 1.357060 1.788600 1.426384 1.686816 1.410616 1.247615 1.437370 1.991048 1.615008 1.421260 1.493671 1.532260 1.616800 1.456384 1.421529 1.732068 1.396722 2.121844 1.951400 1.422650 1.982802 1.977363 1.714733 1.705422 1.590302 1.540017 1.695606 1.693692 1.780575 1.880436 1.664626 1.645104 2.027444 1.807076 1.716375 1.809593 1.977515 2.084951 1.884110 1.996259 2.162811 1.817020 2.358477 2.321800 2.172199 2.097067 2.227833 2.378436 2.027544 2.104497 1.978440 2.136766 2.006816 1.742498 2.072186 1.952507 3.543034 1.883551 1.989918 2.008088 2.465030 2.986040 2.570424 2.427245 2.214887 2.066611 2.352370 3.425287 2.063835 2.227132 2.044870 2.301364 2.853345 2.199705 2.406809 2.406328 2.536259 2.693074 2.050641 2.147235 2.410777 2.101903 2.301978 2.294489 2.438158 2.863918 2.263214 2.442882 2.507544 2.560848 2.479020 2.396638 2.811817 2.762327 2.762726 2.880652 2.851354 3.161474 2.766652 2.730658 2.874059 2.858085 2.874926 2.877140 2.639238 2.706072 2.672068 3.070719 2.811341 2.681452 2.885645 2.636839 2.995805 2.970435 2.949004 2.888007 2.491228 2.588272 2.802565 3.079705 3.197481 3.630914 3.515902 3.954482 3.159489 3.369273 3.187837 3.635298 3.975977 3.356582 4.174061 4.134910 57.412014 57.409077 57.398159 57.397863 57.410015 57.412157 57.402831 57.407422 57.405626 57.399921 57.399216 57.394012 57.393801 57.400011 57.382704 57.382638 80.093346 80.071316 80.074008 80.068581 80.075657 80.057575 80.069258 80.057887 80.069719 1.103663827623D+03 PT5008.300S 2018-04-15T18:44:07.000+02:00 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 38 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.358294 -0.018333 -0.104216 -0.312730 -0.130590 -0.131205 -0.123546 -0.571533 -0.571909 0.567637 0.213417 0.033711 0.034308 0.330650 -0.341163 -0.399165 -0.354039 -0.356665 -0.310146 -0.319634 0.027101 -0.255225 -0.199890 0.020842 0.020662 0.264979 0.259559 0.274037 0.275222 0.224582 0.266187 0.239427 0.241547 0.244380 0.330334 0.329322 0.329529 0.330852 0.00000 -13.99199 -13.98836 -13.98830 -13.98570 -10.00735 -10.00732 -10.00239 -9.97480 -9.96588 -9.95231 -9.95207 -9.93954 -9.93797 -9.93637 -9.93377 -9.91085 -9.90332 -9.90106 -9.89987 -9.89892 -0.99694 -0.94143 -0.88711 -0.87286 -0.84473 -0.83604 -0.79989 -0.79731 -0.77907 -0.76997 -0.72894 -0.71640 -0.68984 -0.67452 -0.63859 -0.62981 -0.60099 -0.59788 -0.57376 -0.55269 -0.54844 -0.53006 -0.51976 -0.50813 -0.49639 -0.47666 -0.46764 -0.45780 -0.44589 -0.43821 -0.42695 -0.42544 -0.42303 -0.41555 -0.40964 -0.40556 -0.39068 -0.38289 -0.36871 -0.35852 -0.35350 -0.34400 -0.34305 -0.33318 -0.33291 -0.32688 -0.30406 -0.30351 -0.29727 -0.29502 -0.27442 -0.25207 -0.23330 -0.22846 -0.21825 -0.21679 -0.21429 -0.20757 -0.20687 -0.20517 -0.19702 -0.11152 -0.09130 -0.07292 -0.03786 -0.03624 -0.02389 -0.00962 0.01234 0.04440 0.06733 0.07135 0.07509 0.08807 0.09145 0.10254 0.10821 0.10998 0.11471 0.11748 0.12304 0.12886 0.14426 0.15034 0.15794 0.16211 0.16574 0.17150 0.17605 0.18484 0.19566 0.19655 0.20372 0.21203 0.21633 0.22054 0.23137 0.23587 0.24041 0.24591 0.24750 0.25183 0.26314 0.26705 0.27258 0.28018 0.28352 0.29086 0.29480 0.29719 0.31096 0.31366 0.32109 0.32640 0.33002 0.33443 0.33748 0.33812 0.34941 0.35192 0.35476 0.36184 0.36239 0.36487 0.36767 0.37116 0.37727 0.37917 0.38726 0.38926 0.39256 0.39880 0.39939 0.40904 0.41301 0.41979 0.42757 0.43537 0.43795 0.44022 0.44595 0.44924 0.45577 0.46011 0.46784 0.47224 0.48121 0.48698 0.50081 0.50696 0.51641 0.52938 0.53900 0.54518 0.55726 0.56130 0.56414 0.56951 0.57742 0.58837 0.59287 0.59966 0.61125 0.61892 0.63155 0.63613 0.64479 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.15934 0.83081 0.83399 0.78327 0.97694 0.94613 1.09753 0.18345 0.13424 0.38716 1.16040 0.82953 0.94380 0.85284 1.01097 0.87974 0.83891 0.09407 0.16113 0.25212 1.15999 0.82992 0.91000 0.80998 0.86475 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0.22890 1.17436 0.81401 0.75152 0.56180 0.93115 0.92069 0.77022 0.06676 0.14692 0.23240 1.17438 0.81396 0.75251 0.58025 0.92741 0.93452 0.75019 0.04981 0.15813 0.22621 1.17438 0.81397 0.75250 0.57462 0.92887 0.93261 0.75091 0.05535 0.15380 0.22557 1.17437 0.81404 0.75213 0.54788 0.91776 0.91894 0.77873 0.01361 0.14634 0.22565 1.17440 0.81403 0.75782 0.54730 0.90967 0.93290 0.76509 0.04166 0.15489 0.21116 1.17447 0.81392 0.78322 0.35496 0.93748 0.84936 0.74708 -0.06428 0.16252 0.21269 1.17442 0.81412 0.75684 0.54437 0.93079 0.90581 0.76342 0.07716 0.07338 0.21206 1.17442 0.81415 0.75800 0.52734 0.94722 0.89180 0.76285 0.12994 -0.00340 0.20569 1.17444 0.81427 0.78599 0.21848 0.88590 0.86551 0.77642 0.21120 0.06666 0.18010 1.17444 0.81427 0.78599 0.21877 0.88524 0.86631 0.77625 0.20502 0.07480 0.17818 0.50952 0.20399 0.51174 0.22200 0.51087 0.21509 0.51077 0.21370 0.51499 0.26664 0.50980 0.22512 0.51467 0.24732 0.51426 0.24459 0.50456 0.25925 0.48785 0.17890 0.48852 0.17966 0.48851 0.17963 0.48781 0.17876 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 38 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.332857 -0.023505 -0.105284 -0.332556 -0.125258 -0.126240 -0.116943 -0.582235 -0.582223 0.476875 0.219763 0.054986 0.032584 0.320602 -0.320971 -0.369824 -0.367361 -0.362571 -0.289456 -0.308930 0.028572 -0.252370 -0.208014 0.021024 0.020720 0.286490 0.266261 0.274035 0.275526 0.218376 0.265079 0.238008 0.241150 0.236191 0.333254 0.331819 0.331860 0.333424 0.00000 5.50586064e-01 -7.55500741e-01 -2.88811951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3995 -1.9203 -0.7341 2.4869 -75.6331 -127.1446 -149.6149 -9.7906 -2.8516 -6.4248 41.8311 -9.6804 -32.1507 -9.7906 -2.8516 -6.4248 48.7873 -9.9884 -27.1086 -86.1712 -35.8635 -23.9475 -0.8353 2.8015 -18.6790 40.3155 -12784.5903 -1346.4507 -306.2299 -144.6599 -62.0819 -59.3969 -67.8878 -73.0870 0.0789 -2287.7223 -3095.2277 -315.6692 -109.9150 -66.5701 -5.1318 0 -1108.8179122 9.436E-9 3.672E-5 31.1003949,-7.1971482,-23.9032467,-7.2790424,-2.1200804,-4.7766588 C01 [X(C16H13N9)] 0.5505861 -0.7555007 -0.288812 @ -0.000027883 -0.000023292 -0.000039748 -0.000104192 -0.000030604 0.000002382 0.000143572 -0.000048827 -0.000010251 0.000052965 -0.000064177 -0.000010193 0.000030184 -0.000000249 -0.000048139 0.000027811 -0.000014595 -0.000029709 -0.000013055 0.000006351 0.000033736 -0.000001764 -0.000002139 -0.000000409 -0.000002676 0.000009160 0.000029397 -0.000049068 0.000012264 -0.000008161 -0.000026584 -0.000051630 -0.000021077 0.000061447 0.000099311 0.000031589 -0.000081125 0.000083343 0.000032208 0.000018443 -0.000006146 -0.000043452 0.000015078 -0.000006504 0.000025916 0.000026222 -0.000002232 0.000009742 -0.000001865 0.000008535 -0.000017924 -0.000005113 -0.000021502 -0.000011312 0.000021922 0.000008371 0.000000721 0.000085891 -0.000041675 -0.000017057 -0.000013485 0.000041077 0.000179327 -0.000020637 -0.000010415 -0.000001845 -0.000041953 0.000032360 0.000007776 -0.000012504 -0.000010609 -0.000029943 -0.000008379 -0.000016560 -0.000089454 -0.000005158 0.000010712 0.000000147 -0.000004611 -0.000000575 -0.000004075 -0.000000380 -0.000001641 0.000002222 0.000002952 0.000005092 -0.000000834 0.000000539 0.000008344 -0.000002568 -0.000008749 0.000002862 -0.000000755 -0.000006565 0.000000814 -0.000000872 -0.000002336 -0.000001824 0.000003177 -0.000045624 0.000024898 0.000018220 -0.000006392 0.000006749 0.000002067 0.000004422 -0.000001420 0.000012355 0.000004926 0.000004332 0.000000056 -0.000006273 -0.000007960 -0.000003261 318.23149999999976 AuxInfo=1/0/N:22,23,19,20,17,18,15,16,14,10,11,13,12,21,24,25,4,8,9,5,6,7,3,2,1/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.2,21.2,22.2,23.2,24.2/rA:38NN2N2N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;;;;;;s1;;s1s4s11;s3s11;;s10;s10;s14s15;s14s16;s11;s13;s5s6s14;s19;s20s22;s5s7s8;s6s7s9;s15;s16;s17;s18;s19;s20;s22;s23;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000287114 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H13N9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.23149999999976 0 1 AuxInfo=1/0/N:22,23,19,20,17,18,15,16,14,10,11,13,12,21,24,25,4,8,9,5,6,7,3,2,1/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.2,21.2,22.2,23.2,24.2/rA:38NN2N2N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;;;;;;s1;;s1s4s11;s3s11;;s10;s10;s14s15;s14s16;s11;s13;s5s6s14;s19;s20s22;s5s7s8;s6s7s9;s15;s16;s17;s18;s19;s20;s22;s23;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14909.inp" -scrdir="/scratch/" chk=000287114-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287114 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000037 0.018037 0.004355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.852485e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.8844188586 276 652 276 86 86 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 38 38 38 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 0 318.23149999999976 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1.404855 2.443838 0.000000 3.773644 4.254618 3.763682 3.055280 9.777120 10.123347 11.974077 11.853945 12.401790 5.070045 1.418136 2.545081 2.441998 7.797606 5.568369 6.162715 6.956270 7.438120 0.000000 4.169700 3.623463 2.421246 4.985485 10.683466 10.487875 12.632296 12.932198 12.619549 5.599542 2.475422 3.828525 1.418681 8.405983 6.578159 6.254680 7.918347 7.653330 2.832766 0.000000 5.768669 6.392751 7.694848 6.497318 1.371098 1.371108 2.761588 3.565665 3.565764 4.321736 8.106356 6.713095 8.485362 1.484508 3.816709 3.812045 2.521378 2.521279 9.250358 9.881748 0.000000 4.891309 5.052418 4.234340 4.459750 11.112913 11.351729 13.277592 13.217683 13.603435 6.274407 2.454103 3.831744 2.812474 9.065054 6.882270 7.266884 8.280406 8.600851 1.407837 2.444727 10.534618 0.000000 5.054234 4.803544 3.714776 5.264276 11.527134 11.519857 13.583308 13.718585 13.706724 6.500149 2.848985 4.338435 2.440662 9.337291 7.319253 7.309886 8.706564 8.698578 2.455590 1.404676 10.821756 1.421138 0.000000 7.871688 8.603354 9.901076 8.232268 1.376617 2.733716 1.371479 1.370781 3.555034 6.437323 10.109085 8.662560 10.614464 3.681184 5.626107 6.103240 4.219527 4.838730 11.146956 12.023088 2.317542 12.484256 12.888856 0.000000 7.859757 8.284985 9.570065 8.738650 2.733953 1.376707 1.371445 3.554980 1.370725 6.438429 10.245253 8.897312 10.498033 3.681203 6.108338 5.622923 4.839003 4.218197 11.435924 11.859059 2.317742 12.686164 12.882816 2.297991 0.000000 2.737920 4.019166 4.989842 2.341158 4.891921 5.872058 7.254036 6.851068 8.202691 2.176380 4.237067 2.840973 5.095823 3.446393 1.089413 3.442976 2.173066 3.918404 5.079885 6.450902 4.692732 6.424957 7.018557 6.256427 7.009383 0.000000 2.663903 2.433373 3.554150 4.659854 5.872272 4.895058 7.256411 8.203091 6.855468 2.175602 4.810297 3.978490 4.609187 3.445795 3.442392 1.092306 3.912695 2.174568 6.171971 5.840858 4.693911 7.128961 6.991294 7.010287 6.259850 4.340130 0.000000 4.675477 5.724595 6.922653 4.644389 2.467584 4.069945 4.904064 4.335883 6.245267 3.438466 6.630724 5.178289 7.338854 2.163592 2.177532 3.913815 1.093515 3.427210 7.548917 8.739217 2.711531 8.903957 9.437645 3.791674 4.928906 2.517284 5.006066 0.000000 4.639871 4.768318 5.990993 6.136395 4.071212 2.467255 4.903825 6.245970 4.334300 3.444475 7.012188 5.877222 7.020280 2.165508 3.922611 2.179081 3.427703 1.093497 8.319381 8.311007 2.712657 9.423842 9.423569 4.929318 3.791043 5.011671 2.522825 4.317682 0.000000 4.182464 4.948784 4.668011 2.785750 9.651265 10.214765 11.914380 11.617994 12.512743 5.296389 2.186180 2.780740 3.442577 7.851386 5.550292 6.489905 6.889034 7.662359 1.095962 3.928553 9.252872 2.165061 3.442328 11.008678 11.480058 4.918880 6.648599 7.355356 8.599263 0.000000 4.750030 3.896279 2.594920 5.906811 11.167805 10.783337 13.001789 13.447049 12.827435 6.113350 3.449443 4.677487 2.161400 8.834912 7.197410 6.581542 8.479229 7.966151 3.926270 1.094178 10.284568 3.452856 2.193534 12.477772 12.153515 7.181665 6.030556 9.353995 8.519791 5.022185 0.000000 5.878979 6.128610 5.329233 5.137206 11.931601 12.281636 14.141823 13.974750 14.547836 7.220634 3.442885 4.712276 3.907467 9.966250 7.724050 8.261088 9.112865 9.569530 2.169676 3.435372 11.419979 1.094996 2.183694 13.301373 13.599766 7.176558 8.161885 9.666166 10.414962 2.484256 4.362246 0.000000 6.116841 5.762648 4.591923 6.341879 12.606472 12.554033 14.645056 14.803014 14.716735 7.564470 3.943663 5.433143 3.436270 10.400085 8.403750 8.326498 9.789271 9.723080 3.444808 2.172164 11.884124 2.184984 1.094712 13.966131 13.921461 8.099896 7.946857 10.522910 10.412935 4.340476 2.539557 2.513924 0.000000 3.271981 4.501501 4.783030 1.036442 7.738380 8.476682 10.021845 9.643956 10.774800 3.917505 2.637723 1.961717 4.036354 6.115643 3.850581 5.187366 5.075702 6.147089 2.648046 5.061967 7.438627 4.025523 5.057071 9.074922 9.679375 3.182384 5.617037 5.460263 7.143177 2.050194 6.077124 4.521108 6.083268 0.000000 8.567040 9.499198 10.750739 8.451128 2.507723 4.675732 3.263901 1.016540 5.574091 7.229554 10.566195 9.102607 11.265826 4.854144 6.100542 7.275132 4.795784 6.218543 11.429648 12.669416 3.866325 12.803495 13.379077 2.063902 4.359169 6.402098 8.298171 3.943325 6.576339 11.128484 13.242840 13.512401 14.464304 9.151682 0.000000 9.768346 10.570270 11.858239 9.886746 3.267328 4.692251 2.519844 1.016535 4.786325 8.360154 11.913192 10.448263 12.506873 5.692233 7.401959 8.136787 6.016680 6.899743 12.863867 13.917635 4.380965 14.227815 14.720015 2.068118 3.874718 7.867218 9.067167 5.351503 6.986136 12.625626 14.414250 14.986340 15.803782 10.644299 1.776178 0.000000 9.748594 10.039444 11.291759 10.734233 4.692602 3.267417 2.520144 4.786553 1.016544 8.361722 12.147288 10.841892 12.305157 5.692172 8.142027 7.399516 6.899927 6.014780 13.369620 13.628161 4.381176 14.586341 14.709037 3.875021 2.068143 9.066447 7.871616 6.985878 5.349960 13.452239 13.839053 15.521297 15.723188 11.677106 5.756091 4.672537 0.000000 8.535980 8.672450 9.877762 9.768070 4.675917 2.507820 3.263999 5.574100 1.016555 7.231918 10.925939 9.714025 10.956491 4.853874 7.280769 6.099060 6.217884 4.793376 12.200493 12.229619 3.866448 13.345857 13.362410 4.359206 2.063922 8.298647 6.407219 6.575232 3.941246 12.387053 12.371617 14.317523 14.343122 10.742690 6.415509 5.755877 1.776088 0.000000 C16H13N9 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 0 318.23149999999976 AuxInfo=1/0/N:22,23,19,20,17,18,15,16,14,10,11,13,12,21,24,25,4,8,9,5,6,7,3,2,1/E:(5,6)(7,8)(15,16)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.2,21.2,22.2,23.2,24.2/rA:38NN2N2N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;;;;;;;s1;;s1s4s11;s3s11;;s10;s10;s14s15;s14s16;s11;s13;s5s6s14;s19;s20s22;s5s7s8;s6s7s9;s15;s16;s17;s18;s19;s20;s22;s23;s4;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8342714 0.0748305 0.0696584 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= 15576 NPrTT= 81567 LenC2= 11859 LenP2D= 37432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 253 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1108.38596887638 -1107.76786883432 0.618100042069 -1108.37244619393 -0.604577359616 -1108.71542500755 -0.342978813615 -1108.74610723423 -0.030682226684 -1108.81087288464 -0.064765650410 -1108.81653755172 -0.005664667078 -1108.81761928603 -0.001081734313 -1108.81775505792 -0.000135771883 -1108.81776785264 -0.000012794725 -1108.81790283945 -0.000134986807 -1108.81790661976 -0.000003780315 -1108.81790356319 0.000003056574 -1108.81791162119 -0.000008058003 -1108.81791225019 -0.000000629001 -1108.81791228571 -0.000000035521 -1108.81791228710 -0.000000001384 -1108.81791228719 -0.000000000096 -1108.81791228717 0.000000000019 -1108.81791229 19 1.103663819024e+03 -6.376489798513e+03 2.267123648342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.44D+03 2.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.56D+02 3.49D+00. 114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.46D+00 1.06D-01. 114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.15D-03 2.92D-03. 103 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.04D-07 4.73D-05. 25 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.43D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 5.55D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 587 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.421 -3.701 243.551 -1.184 1.900 106.369 862.433 -35.185 603.269 -12.539 17.786 186.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4774.800S 2018-04-15T19:04:21.000+02:00 -14.09033 -14.08781 -14.04856 -14.01870 -14.01867 -13.99199 -13.98836 -13.98830 -13.98570 -10.00735 -10.00732 -10.00239 -9.97480 -9.96588 -9.95231 -9.95207 -9.93954 -9.93797 -9.93637 -9.93377 -9.91085 -9.90332 -9.90106 -9.89987 -9.89892 -0.99694 -0.94143 -0.88711 -0.87286 -0.84473 -0.83604 -0.79989 -0.79731 -0.77907 -0.76997 -0.72894 -0.71640 -0.68984 -0.67452 -0.63859 -0.62981 -0.60099 -0.59788 -0.57376 -0.55269 -0.54844 -0.53006 -0.51976 -0.50813 -0.49639 -0.47666 -0.46764 -0.45780 -0.44589 -0.43821 -0.42696 -0.42544 -0.42303 -0.41555 -0.40964 -0.40556 -0.39068 -0.38289 -0.36871 -0.35852 -0.35350 -0.34400 -0.34305 -0.33318 -0.33291 -0.32688 -0.30406 -0.30351 -0.29727 -0.29502 -0.27442 -0.25207 -0.23330 -0.22846 -0.21825 -0.21679 -0.21429 -0.20757 -0.20687 -0.20517 -0.19702 -0.11152 -0.09130 -0.07292 -0.03786 -0.03624 -0.02389 -0.00962 0.01234 0.04440 0.06733 0.07135 0.07509 0.08807 0.09145 0.10254 0.10821 0.10998 0.11471 0.11748 0.12304 0.12886 0.14426 0.15034 0.15794 0.16211 0.16574 0.17150 0.17605 0.18484 0.19566 0.19655 0.20372 0.21203 0.21633 0.22054 0.23137 0.23587 0.24041 0.24591 0.24750 0.25183 0.26314 0.26705 0.27258 0.28018 0.28352 0.29086 0.29480 0.29719 0.31097 0.31366 0.32109 0.32640 0.33002 0.33443 0.33748 0.33812 0.34941 0.35192 0.35476 0.36184 0.36239 0.36487 0.36767 0.37115 0.37727 0.37917 0.38726 0.38926 0.39256 0.39880 0.39939 0.40904 0.41301 0.41979 0.42757 0.43537 0.43795 0.44022 0.44595 0.44924 0.45577 0.46011 0.46784 0.47224 0.48121 0.48698 0.50081 0.50696 0.51641 0.52938 0.53900 0.54518 0.55726 0.56130 0.56414 0.56951 0.57742 0.58838 0.59287 0.59966 0.61125 0.61892 0.63155 0.63613 0.64479 0.64629 0.65310 0.66528 0.67452 0.68847 0.71085 0.71794 0.72066 0.72811 0.73620 0.76277 0.76857 0.80047 0.80544 0.82625 0.85260 0.86475 0.86814 0.87817 0.89068 0.89664 0.91402 0.92545 0.92704 0.92872 0.93311 0.94265 0.95305 0.96620 0.98154 0.98557 0.99732 1.02447 1.04674 1.07084 1.08500 1.08917 1.10409 1.11794 1.14703 1.16619 1.18390 1.18583 1.19803 1.25407 1.26662 1.28213 1.29711 1.31557 1.34967 1.39439 1.39882 1.41162 1.44355 1.45391 1.47267 1.51461 1.52973 1.55478 22.25950 22.32741 22.44433 22.45932 22.49455 22.52146 22.54775 22.58769 22.59131 22.60498 22.65259 22.66467 22.69654 22.74114 22.75403 22.79565 31.37479 31.44938 31.45832 31.47693 31.51546 31.53574 31.53775 31.57054 31.59422 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 38 N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.332873 -0.023504 -0.105286 -0.332561 -0.125256 -0.126235 -0.116940 -0.582234 -0.582225 0.476876 0.219746 0.055002 0.032595 0.320604 -0.320969 -0.369821 -0.367351 -0.362577 -0.289448 -0.308927 0.028561 -0.252374 -0.208016 0.021025 0.020719 0.286489 0.266259 0.274030 0.275529 0.218376 0.265077 0.238010 0.241151 0.236191 0.333254 0.331819 0.331860 0.333425 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 24 25 N N N N N N N N N C C C C C C C C C C C C C C C C -0.332873 -0.023504 -0.105286 -0.096369 -0.125256 -0.126235 -0.116940 0.082838 0.083060 0.476876 0.219746 0.055002 0.032595 0.320604 -0.034481 -0.103562 -0.093322 -0.087048 -0.071073 -0.043850 0.028561 -0.014363 0.033135 0.021025 0.020719 0.00000 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