Gaussian 09 GINC-KIMIK2070 CBGUSER 000208851 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-521.inp" -scrdir="/scratch/" chk=000208851.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 000208851 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 16 16 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 1 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 8 17 7 8 10 17 33 34 6 8 9 21 7 11 12 13 14 17 22 23 15 24 16 25 18 26 19 27 16 28 29 20 30 20 31 32 1.2032 1.2158 1.4316 1.4428 1.4649 1.3957 1.0104 1.0026 1.5115 1.5444 1.5083 1.119 1.4292 1.3812 1.3883 1.4015 1.4037 1.5348 1.1145 1.1217 1.4094 1.0887 1.4073 1.0843 1.3984 1.0877 1.3962 1.0969 1.3936 1.0882 1.0901 1.3979 1.0885 1.3994 1.0893 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 17 17 33 6 6 6 8 8 9 5 5 7 3 3 6 1 1 3 5 5 13 3 3 3 17 17 22 6 6 15 7 7 16 9 9 18 9 9 19 11 11 16 12 12 15 2 2 4 13 13 20 14 14 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 8 10 10 33 34 34 8 9 21 9 21 21 7 11 11 6 12 12 3 5 5 13 14 14 17 22 23 22 23 23 15 24 24 16 25 25 18 26 26 19 27 27 16 28 28 15 29 29 4 10 10 20 30 30 20 31 31 19 32 32 110.3862 123.3726 121.6095 119.138 123.8022 115.9808 103.4343 112.2994 110.6179 110.7672 108.2626 111.1375 109.8088 130.0368 120.1485 108.8625 129.4399 121.6296 122.4597 130.1014 107.3092 119.8056 120.1193 120.0732 111.7615 109.6915 107.9005 110.5667 109.6053 107.1715 118.5383 120.9691 120.4901 117.3653 122.0066 120.627 119.786 120.4917 119.7217 119.7693 120.3226 119.9079 120.896 119.1644 119.9381 121.4199 118.8234 119.7564 120.0662 125.0838 114.8359 120.2217 119.7677 120.0104 120.2549 119.6568 120.0881 119.8946 120.0785 120.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 7 8 8 8 33 33 34 34 8 8 9 9 21 21 6 6 9 9 21 21 6 6 8 8 21 21 5 5 11 11 5 5 7 7 3 3 6 6 5 5 14 14 5 5 13 13 3 3 22 22 23 23 6 6 24 24 7 7 25 25 9 9 26 26 9 9 27 27 11 11 28 28 13 13 30 30 14 14 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 17 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 6 12 6 12 1 5 1 5 17 22 23 17 22 23 2 10 2 10 7 11 7 11 7 11 1 3 1 3 1 3 13 14 13 14 13 14 3 12 3 12 15 24 15 24 16 25 16 25 18 26 18 26 19 27 19 27 2 4 2 4 2 4 16 28 16 28 15 29 15 29 20 30 20 30 20 31 20 31 12 29 12 29 19 32 19 32 18 32 18 32 4.751 -178.262 160.8624 -22.1506 179.9236 -3.8317 23.3205 -160.4347 -73.0498 49.9483 166.3793 80.4806 -156.5212 -40.0902 -4.7083 176.5902 -172.3387 8.9598 1.3249 -179.5809 -118.1457 60.9485 117.0533 -63.8525 177.3469 1.4899 -62.1351 122.0079 59.9554 -115.9016 -117.8227 61.676 127.085 -53.4164 6.6916 -173.8097 -3.7071 179.0255 177.0949 -0.1725 -179.2945 0.1384 -0.28 179.1529 -176.2384 4.1294 0.4126 -179.2196 179.3552 -0.9183 -0.1437 179.5828 -179.424 0.7605 0.0733 -179.7422 -0.436 178.1906 -122.9354 55.6912 119.1352 -62.2382 0.4842 -179.9522 -178.9515 0.6121 -0.2077 179.9904 179.4299 -0.372 0.0819 179.9114 -179.6467 0.1827 0.0595 -179.841 179.8757 -0.0247 -0.2414 179.5586 -179.8017 -0.0016 0.0502 179.8909 -179.7788 0.0619 -0.1213 -179.9621 179.7787 -0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 10024 LenP2D= 33001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00381 0.00665 0.00771 0.00989 0.01322 0.01445 0.01515 0.01653 0.01742 0.01757 0.02038 0.02063 0.02083 0.02087 0.02090 0.02105 0.02108 0.02112 0.02113 0.02121 0.02136 0.02152 0.02182 0.02200 0.02841 0.03562 0.04929 0.05382 0.05727 0.06519 0.07246 0.09767 0.13340 0.13755 0.15649 0.15980 0.15997 0.15999 0.15999 0.16000 0.16001 0.16002 0.16011 0.16065 0.16163 0.20871 0.21998 0.22001 0.22031 0.22618 0.22717 0.23322 0.23722 0.24472 0.24663 0.24848 0.25131 0.25384 0.25792 0.27728 0.28453 0.30175 0.31222 0.31435 0.31761 0.32143 0.34048 0.34795 0.34891 0.34976 0.34990 0.35014 0.35039 0.35097 0.35458 0.35799 0.37072 0.37913 0.39630 0.41534 0.41694 0.41783 0.43452 0.45071 0.45492 0.45794 0.45835 0.45958 0.46085 0.46687 0.46845 0.47536 0.49959 0.83830 0.98856 RFO step: Lambda=-7.22667085D-08. 1 2 0.00091289 0.00000061 0.00000060 0.00000047 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 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 D87 D88 D89 D90 2.37384 2.38301 2.68503 2.66954 2.73700 2.61490 1.92758 1.92558 2.88416 2.93353 2.89514 2.09139 2.68298 2.64828 2.65668 2.67385 2.68261 2.93525 2.09110 2.09336 2.68442 2.07032 2.67938 2.06926 2.67237 2.07368 2.66608 2.07450 2.67308 2.06944 2.07070 2.66993 2.07104 2.67524 2.07092 2.07104 1.94679 2.19935 2.12606 2.06797 2.13679 2.07712 1.79395 1.98915 1.94329 1.95549 1.88396 1.89461 1.90496 2.28453 2.09334 1.90525 2.24734 2.13050 2.16884 2.24179 1.87256 2.10061 2.09822 2.08420 1.94490 1.93995 1.86112 1.93443 1.88757 1.89288 2.07653 2.10319 2.10338 2.05104 2.12846 2.10359 2.10284 2.08821 2.09210 2.09459 2.09577 2.09276 2.10132 2.09189 2.08993 2.11359 2.08153 2.08805 2.14516 2.14516 1.99260 2.09419 2.09247 2.09651 2.10212 2.08743 2.09363 2.08841 2.09720 2.09756 0.00734 3.13365 2.99151 -0.16537 -3.11920 0.02327 0.17218 -2.96853 -1.24859 0.91852 2.97841 1.72055 -2.39553 -0.33564 -0.04343 3.07386 -3.12947 -0.01218 0.04683 -3.12442 -2.07320 1.03873 2.05972 -1.11153 3.10076 -0.04177 -1.03963 2.10103 1.04548 -2.09705 -2.00990 1.11269 2.24544 -0.91515 0.16660 -2.99399 -0.03557 3.12008 3.13189 0.00436 -3.12050 0.00708 -0.01123 3.11634 -3.12120 0.03546 0.00336 -3.12318 3.11606 -0.03357 -0.00669 3.12687 -3.11910 0.03502 0.00368 -3.12539 -0.28651 2.87938 -2.45673 0.70916 1.75366 -1.36363 0.01056 -3.14045 -3.11701 0.01516 -0.00406 -3.13813 3.12270 -0.01137 0.00352 3.13907 -3.13002 0.00552 0.00250 -3.13525 3.13159 -0.00617 -0.00286 3.13119 -3.13505 -0.00100 0.00268 3.13763 -3.13285 0.00210 -0.00569 -3.14064 3.13205 -0.00290 -0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00008 0.00003 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00008 0.00000 -0.00009 0.00000 -0.00012 -0.00006 -0.00005 -0.00005 -0.00005 -0.00018 0.00010 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00003 -0.00008 -0.00002 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00011 -0.00016 0.00000 -0.00003 0.00005 -0.00004 0.00026 -0.00027 0.00009 -0.00015 0.00008 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00010 -0.00012 0.00003 -0.00011 0.00000 0.00000 0.00001 0.00001 0.00010 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00009 0.00008 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00014 0.00018 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00046 -0.00042 0.00000 -0.00008 0.00041 0.00033 -0.00049 -0.00057 -0.00044 -0.00098 -0.00105 -0.00093 0.00018 0.00029 -0.00023 -0.00012 -0.00012 -0.00013 -0.00035 -0.00036 -0.00044 -0.00045 0.00004 0.00012 0.00038 0.00046 0.00043 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0.00012 0.00008 -0.00017 -0.00002 -0.00014 0.00002 -0.00002 0.00007 -0.00006 0.00003 0.00010 0.00002 0.00014 0.00005 -0.00002 0.00001 0.00008 -0.00008 0.00008 -0.00014 -0.00007 -0.00007 0.00004 -0.00003 -0.00035 0.00014 0.00002 -0.00002 -0.00004 -0.00009 0.00002 0.00005 0.00001 0.00005 -0.00011 -0.00003 -0.00010 -0.00005 -0.00006 -0.00005 -0.00008 0.00000 -0.00004 -0.00003 -0.00002 -0.00008 -0.00003 -0.00007 -0.00003 -0.00003 0.00000 0.00009 -0.00010 0.00000 0.00008 -0.00004 -0.00005 0.00032 -0.00045 0.00017 -0.00031 0.00027 0.00006 0.00000 -0.00006 -0.00006 0.00003 0.00003 0.00001 -0.00009 0.00008 0.00014 -0.00015 0.00001 -0.00007 0.00001 -0.00011 0.00014 -0.00008 0.00011 0.00000 -0.00009 0.00008 -0.00001 -0.00009 0.00011 -0.00004 0.00001 0.00002 0.00002 -0.00009 0.00007 0.00004 0.00005 -0.00009 -0.00001 0.00009 -0.00008 -0.00008 -0.00016 0.00024 0.00003 0.00003 -0.00005 -0.00005 0.00006 -0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00002 -0.00015 -0.00009 -0.00019 -0.00028 -0.00010 -0.00019 -0.00023 -0.00009 -0.00002 -0.00034 -0.00020 -0.00013 0.00013 0.00004 -0.00091 -0.00099 -0.00049 -0.00029 -0.00084 -0.00064 -0.00108 -0.00088 0.00037 0.00046 0.00081 0.00090 0.00104 0.00113 -0.00025 -0.00027 -0.00051 -0.00054 -0.00040 -0.00043 0.00035 0.00029 0.00017 0.00012 -0.00038 -0.00020 -0.00016 0.00002 -0.00013 -0.00022 -0.00006 -0.00015 0.00010 0.00009 0.00013 0.00012 -0.00001 -0.00013 -0.00003 -0.00015 -0.00156 -0.00147 -0.00162 -0.00154 -0.00178 -0.00170 0.00016 0.00009 -0.00002 -0.00008 0.00006 -0.00009 0.00014 -0.00001 -0.00010 -0.00006 -0.00010 -0.00006 -0.00008 -0.00010 0.00004 0.00002 -0.00011 0.00004 -0.00004 0.00011 -0.00001 0.00009 -0.00005 0.00005 0.00010 0.00000 0.00012 0.00003 2.37383 2.38302 2.68510 2.66947 2.73708 2.61476 1.92751 1.92551 2.88420 2.93349 2.89479 2.09153 2.68299 2.64826 2.65664 2.67376 2.68263 2.93529 2.09112 2.09341 2.68431 2.07028 2.67928 2.06920 2.67231 2.07362 2.66600 2.07449 2.67304 2.06942 2.07067 2.66985 2.07100 2.67517 2.07088 2.07101 1.94679 2.19944 2.12595 2.06797 2.13687 2.07709 1.79390 1.98948 1.94284 1.95566 1.88365 1.89488 1.90502 2.28453 2.09328 1.90519 2.24737 2.13053 2.16885 2.24170 1.87264 2.10075 2.09807 2.08421 1.94483 1.93997 1.86101 1.93457 1.88748 1.89299 2.07654 2.10310 2.10346 2.05102 2.12836 2.10370 2.10281 2.08823 2.09213 2.09461 2.09567 2.09284 2.10136 2.09194 2.08984 2.11358 2.08161 2.08797 2.14508 2.14500 1.99284 2.09421 2.09250 2.09645 2.10206 2.08750 2.09362 2.08845 2.09716 2.09756 0.00730 3.13367 2.99136 -0.16546 -3.11939 0.02300 0.17208 -2.96872 -1.24881 0.91843 2.97839 1.72021 -2.39573 -0.33577 -0.04330 3.07390 -3.13038 -0.01318 0.04634 -3.12471 -2.07404 1.03810 2.05864 -1.11240 3.10113 -0.04131 -1.03882 2.10193 1.04651 -2.09592 -2.01015 1.11242 2.24493 -0.91569 0.16620 -2.99442 -0.03522 3.12038 3.13206 0.00448 -3.12088 0.00688 -0.01139 3.11636 -3.12133 0.03524 0.00330 -3.12333 3.11615 -0.03348 -0.00657 3.12699 -3.11910 0.03489 0.00364 -3.12554 -0.28807 2.87791 -2.45835 0.70762 1.75188 -1.36533 0.01072 -3.14036 -3.11703 0.01508 -0.00400 -3.13823 3.12284 -0.01138 0.00342 3.13900 -3.13012 0.00547 0.00242 -3.13535 3.13163 -0.00615 -0.00297 3.13123 -3.13509 -0.00089 0.00267 3.13771 -3.13290 0.00214 -0.00559 -3.14063 3.13217 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.005087 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286719e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 8 17 7 8 10 17 33 34 6 8 9 21 7 11 12 13 14 17 22 23 15 24 16 25 18 26 19 27 16 28 29 20 30 20 31 32 1.2562 1.261 1.4209 1.4127 1.4484 1.3837 1.02 1.019 1.5262 1.5524 1.532 1.1067 1.4198 1.4014 1.4059 1.4149 1.4196 1.5533 1.1066 1.1078 1.4205 1.0956 1.4179 1.095 1.4142 1.0973 1.4108 1.0978 1.4145 1.0951 1.0958 1.4129 1.0959 1.4157 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 8 17 17 33 6 6 6 8 8 9 5 5 7 3 3 6 1 1 3 5 5 13 3 3 3 17 17 22 6 6 15 7 7 16 9 9 18 9 9 19 11 11 16 12 12 15 2 2 4 13 13 20 14 14 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 8 10 10 33 34 34 8 9 21 9 21 21 7 11 11 6 12 12 3 5 5 13 14 14 17 22 23 22 23 23 15 24 24 16 25 25 18 26 26 19 27 27 16 28 28 15 29 29 4 10 10 20 30 30 20 31 31 19 32 32 111.5428 126.0137 121.8141 118.4858 122.4288 119.0104 102.7858 113.9701 111.3422 112.0413 107.9431 108.5534 109.1461 130.8938 119.9393 109.1628 128.763 122.0684 124.2652 128.4449 107.2898 120.3563 120.2189 119.4159 111.4347 111.1512 106.6342 110.8347 108.1496 108.4543 118.9765 120.5038 120.5148 117.5158 121.9516 120.5269 120.4841 119.6456 119.8687 120.0109 120.0786 119.9066 120.3971 119.8567 119.7441 121.0996 119.2626 119.6364 122.9085 122.9085 114.1676 119.9882 119.8899 120.121 120.4423 119.601 119.9563 119.657 120.1605 120.1813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 10 7 7 10 10 7 7 7 8 8 8 33 33 34 34 8 8 9 9 21 21 6 6 9 9 21 21 6 6 8 8 21 21 5 5 11 11 5 5 7 7 3 3 6 6 5 5 14 14 5 5 13 13 3 3 22 22 23 23 6 6 24 24 7 7 25 25 9 9 26 26 9 9 27 27 11 11 28 28 13 13 30 30 14 14 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 10 10 17 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 6 12 6 12 1 5 1 5 17 22 23 17 22 23 2 10 2 10 7 11 7 11 7 11 1 3 1 3 1 3 13 14 13 14 13 14 3 12 3 12 15 24 15 24 16 25 16 25 18 26 18 26 19 27 19 27 2 4 2 4 2 4 16 28 16 28 15 29 15 29 20 30 20 30 20 31 20 31 12 29 12 29 19 32 19 32 18 32 18 0.4206 179.5447 171.4008 -9.4751 -178.7172 1.3335 9.8652 -170.0841 -71.5387 52.6274 170.6505 98.5802 -137.2537 -19.2306 -2.4886 176.1191 -179.3057 -0.6979 2.683 -179.0161 -118.7857 59.5151 118.0132 -63.6859 177.6605 -2.393 -59.5662 120.3803 59.9013 -120.1522 -115.159 63.7525 128.6543 -52.4341 9.5455 -171.5429 -2.0383 178.7677 179.4439 0.2499 -178.7912 0.4057 -0.6436 178.5533 -178.8314 2.0314 0.1923 -178.9449 178.5368 -1.9234 -0.3834 179.1563 -178.7112 2.0066 0.2106 -179.0716 -16.4159 164.9764 -140.7603 40.6319 100.4773 -78.1304 0.6052 -179.9345 -178.5917 0.8687 -0.2324 -179.8018 178.9177 -0.6517 0.2018 179.8552 -179.3369 0.3165 0.1434 -179.6368 179.4269 -0.3533 -0.1641 179.4037 -179.6251 -0.0572 0.1537 179.7728 -179.4989 0.1202 -0.3263 -179.9453 179.4531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.758998 0.000000 2.322272 2.800727 0.000000 4.658372 2.264159 3.741391 0.000000 2.495390 4.061340 2.406865 5.735393 0.000000 3.583813 3.964791 2.327012 5.636295 1.511482 0.000000 3.500023 3.219293 1.431575 4.506380 2.406519 1.429207 0.000000 1.203214 3.314377 1.442826 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85923 0.97365 0.82365 1.29805 1.08288 1.03755 0.41322 0.23039 0.31261 1.13242 0.85926 0.96943 0.84126 1.10437 1.15943 1.15376 0.27834 0.39855 0.31942 1.15923 0.83092 0.82127 0.74767 0.97739 0.97806 1.11487 0.09205 0.15142 0.35501 1.15913 0.83128 0.82636 0.72417 1.03583 1.08249 1.02963 0.28015 0.38293 0.27295 1.17419 0.81390 0.71429 0.73635 0.89970 0.87055 0.91196 0.11707 0.10024 0.20528 1.17431 0.81387 0.75153 0.38871 0.88626 0.90383 0.82835 -0.14904 -0.02144 0.10654 1.17436 0.81385 0.76518 0.32735 0.94501 0.81924 0.82235 -0.05981 0.01162 0.09318 1.17455 0.81388 0.79219 0.26949 0.85225 0.86452 0.77066 0.13159 0.08742 0.13970 1.17436 0.81390 0.75555 0.37147 0.90639 0.81514 0.88004 -0.21588 0.09497 -0.16505 1.17425 0.81423 0.72956 0.68915 0.86169 0.88713 0.91477 0.15987 0.17706 0.14901 1.17434 0.81401 0.75095 0.54997 0.94118 0.89326 0.80259 0.20682 0.09568 0.18188 1.17428 0.81408 0.74703 0.51219 0.92829 0.89391 0.83399 0.16889 0.08327 0.20227 1.17436 0.81402 0.75198 0.54676 0.92333 0.81219 0.89730 0.08665 0.24494 0.21636 1.17434 0.81390 0.75171 0.57500 0.96700 0.79238 0.87564 0.19726 0.16641 0.07451 1.17436 0.81415 0.75246 0.51362 0.90818 0.90718 0.81295 -0.01761 0.17456 0.20848 1.17439 0.81412 0.75502 0.52895 0.92513 0.88819 0.80426 0.04333 0.07798 0.21472 1.17456 0.81415 0.79851 0.20919 0.81683 0.79274 0.87805 0.03553 0.10585 0.10759 1.17438 0.81412 0.75493 0.51181 0.94085 0.79996 0.88274 0.15061 0.17022 0.03163 1.17438 0.81409 0.75553 0.52207 0.92289 0.80222 0.89776 -0.03818 0.22333 0.17805 1.17439 0.81414 0.75505 0.52410 0.93285 0.80285 0.88568 0.06827 0.20222 0.09424 0.50239 0.22884 0.50563 0.23955 0.49732 0.21964 0.51809 0.23094 0.52024 0.24026 0.52113 0.24497 0.50840 0.18976 0.51918 0.25160 0.51867 0.25532 0.52025 0.25296 0.51917 0.25013 0.51998 0.25062 0.49200 0.17183 0.50191 0.18447 -4.1773 -0.1345 -0.5441 4.2147 -84.6968 -108.5236 -119.4111 -14.7431 0.7580 -6.2105 19.5137 -4.3131 -15.2006 -14.7431 0.7580 -6.2105 -54.4404 27.3311 -13.2975 -44.5484 66.1033 -2.6912 10.5047 5.2440 -38.4451 -14.1952 -3169.1793 -2062.7960 -887.6750 -243.5877 40.8714 -207.9146 13.8273 40.3554 -63.8979 -799.9461 -735.0270 -505.9015 -48.5171 64.8951 -27.5136 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.911155 0.000000 2.360477 2.803604 0.000000 4.904942 2.324011 3.703606 0.000000 2.532336 4.279188 2.389337 5.878304 0.000000 3.639321 4.156406 2.314940 5.657287 1.526231 0.000000 3.542051 3.309375 1.420855 4.418243 2.401359 1.419772 0.000000 1.256183 3.463001 1.412662 4.694442 1.552355 2.405796 2.342755 0.000000 3.166637 4.490804 3.501612 6.469811 1.532043 2.564452 3.521576 2.557729 0.000000 2.896403 2.476124 1.448360 2.467242 3.776560 3.711802 2.556676 2.500112 4.734669 0.000000 5.007380 5.172307 3.636062 6.717228 2.663419 1.401411 2.442486 3.793367 3.313335 4.959377 0.000000 4.855993 3.745741 2.548831 4.466049 3.747567 2.472173 1.405853 3.709456 4.769248 3.159116 2.865700 0.000000 4.096210 5.871729 4.799369 7.855952 2.557395 3.619954 4.776104 3.709843 1.414940 6.058374 4.051636 6.000130 0.000000 3.599728 3.711730 3.716534 5.918636 2.559605 3.186493 3.785358 3.070285 1.419575 4.687347 3.904957 4.868461 2.447508 0.000000 6.013348 5.465796 4.203117 6.756085 3.909298 2.431197 2.798236 4.758906 4.609780 5.297804 1.420536 2.466407 5.432565 4.958296 0.000000 5.945783 4.851625 3.781518 5.758582 4.320276 2.815225 2.414240 4.720071 5.196328 4.560722 2.460140 1.417866 6.254622 5.356910 1.414533 0.000000 3.774441 1.261036 2.480854 1.383745 4.524877 4.367825 3.238752 3.416250 5.091981 1.553266 5.486311 3.576096 6.483723 4.595143 5.696929 4.884132 0.000000 5.144264 6.515390 5.943108 8.647429 3.860352 4.810904 5.923265 4.883463 2.456025 7.107920 5.102510 7.080092 1.414159 2.829629 6.403001 7.267948 7.304846 0.000000 4.751787 4.660334 5.103769 6.931684 3.855841 4.489573 5.153810 4.411058 2.451340 5.977878 4.983931 6.147606 2.820189 1.410828 6.003964 6.509493 5.691683 2.445346 0.000000 5.422557 6.007819 6.071779 8.245028 4.369980 5.167264 6.082327 5.170357 2.838146 7.076784 5.502042 7.145475 2.448132 2.453261 6.655131 7.381006 6.969364 1.412869 1.415674 0.000000 2.861768 5.311829 3.115332 6.742124 1.106718 2.187159 3.145576 2.166374 2.156614 4.469761 3.052700 4.430251 2.611732 3.450312 4.352428 4.897310 5.430954 4.022787 4.605669 4.838850 0.000000 3.777199 3.288410 2.116326 2.645490 4.475256 4.158678 2.853930 3.323537 5.603905 1.106564 5.269694 3.052654 6.906217 5.651821 5.380516 4.449555 2.204489 8.029392 6.975646 8.062391 5.052304 0.000000 2.424170 3.050967 2.059962 2.868912 4.043618 4.352014 3.408731 2.542142 4.940427 1.107758 5.694364 4.194895 6.162378 4.964226 6.203426 5.576704 2.170649 7.195016 6.194600 7.212086 4.598394 1.796570 0.000000 5.477744 5.987691 4.487931 7.682212 2.964117 2.173217 3.440155 4.357133 3.282786 5.875910 1.095564 3.961105 3.637777 4.032019 2.190576 3.454231 6.402807 4.591542 4.907090 5.150390 3.125440 6.260590 6.515599 0.000000 5.235629 3.666396 2.880709 3.825328 4.590251 3.471156 2.191981 4.231202 5.618687 2.960782 3.960568 1.095003 6.915371 5.586538 3.457847 2.187832 3.238227 7.976866 6.854221 7.952809 5.289044 2.580536 4.040476 5.055863 0.000000 4.331825 6.612654 5.113732 8.443945 2.756952 3.833039 5.067130 3.977513 2.177665 6.430580 4.183680 6.297033 1.097343 3.441759 5.600001 6.498915 7.075759 2.179371 3.917482 3.441483 2.349132 7.183315 6.485761 3.658539 7.245125 0.000000 3.464484 2.637087 3.130749 4.888980 2.766517 3.080456 3.262667 2.854322 2.186866 3.899839 3.933549 4.224258 3.444349 1.097776 4.759476 4.874921 3.592752 3.927344 2.177142 3.446147 3.819977 4.863584 4.290665 4.335850 4.797961 4.351363 0.000000 7.050994 6.442584 5.297097 7.749776 4.829775 3.424598 3.893285 5.802146 5.389259 6.382548 2.183130 3.453110 6.041543 5.736366 1.095102 2.176513 6.728383 6.905619 6.639102 7.176179 5.179548 6.428219 7.297525 2.522045 4.355028 6.161794 5.624351 0.000000 6.950326 5.505965 4.703384 6.165043 5.414354 3.910935 3.409938 5.747063 6.262490 5.282822 3.449446 2.174842 7.313687 6.338758 2.175899 1.095766 5.484720 8.282155 7.433916 8.337270 5.978996 5.016179 6.342200 4.355364 2.509746 7.563131 5.797031 2.499693 0.000000 5.995612 7.605811 6.922623 9.718416 4.734600 5.698115 6.885587 5.805195 3.446602 8.114508 5.875396 8.041091 2.178446 3.925558 7.188318 8.153447 8.374280 1.095946 3.440598 2.179767 4.702183 9.018330 8.156300 5.221306 8.971073 2.506805 5.023259 7.598712 9.160673 0.000000 5.391130 4.583723 5.609825 6.852601 4.730403 5.213819 5.682610 5.091085 3.442191 6.292054 5.694155 6.539902 3.916046 2.172281 6.550271 6.924032 5.734382 3.438977 1.095881 2.180470 5.574647 7.298141 6.537858 5.711041 7.136050 5.013313 2.499490 7.166545 7.762964 4.347489 0.000000 6.417598 6.821976 7.118378 9.074994 5.465914 6.227889 7.127502 6.231635 3.934090 8.065979 6.484196 8.142604 3.442389 3.445568 7.583633 8.331150 7.849164 2.180191 2.182941 1.095947 5.913907 9.070475 8.183373 6.077342 8.932355 4.347933 4.349662 8.030989 9.248072 2.513475 2.513868 0.000000 5.650345 2.560848 4.536166 1.020030 6.568313 6.334370 5.153848 5.459995 6.984695 3.409992 7.323751 5.128180 8.365126 6.250168 7.314092 6.319957 2.074025 9.028159 7.110586 8.475294 7.498535 3.646696 3.783311 8.265468 4.485787 9.044132 5.184707 8.258981 6.653232 10.110856 6.872982 9.220338 0.000000 5.191347 3.243650 4.017315 1.018974 6.329772 6.104281 4.792606 5.054019 7.089980 2.625891 7.186239 4.774913 8.458842 6.688362 7.182079 6.106560 2.113123 9.344088 7.774396 9.044398 7.087520 2.452700 2.881807 8.183731 4.014756 8.951695 5.701650 8.183268 6.459117 10.395498 7.767434 9.912827 1.756960 0.000000 0.4702002 0.2768700 0.2187057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9952 LenP2D= 32688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.559996327976 -876.434058848959 0.125937479017 -876.828276902086 -0.394218053127 -876.862844061387 -0.034567159301 -876.937633305646 -0.074789244259 -876.943888197330 -0.006254891684 -876.944224618561 -0.000336421231 -876.944294651504 -0.000070032943 -876.944297831761 -0.000003180258 -876.944269846893 0.000027984868 -876.944269925483 -0.000000078589 -876.944270228693 -0.000000303210 -876.944270422022 -0.000000193329 -876.944270442873 -0.000000020852 -876.944270443571 -0.000000000698 -876.944270443717 -0.000000000146 -876.944270443745 -0.000000000028 -876.944270444 17 8.734424403014e+02 -5.033576878548e+03 1.788630002804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64347415e+00 -5.29088075e-02 -2.14066722e-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 8 8 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 1 0.013497319 0.066325104 0.035968489 0.054214296 -0.013044638 -0.036883476 0.003247691 -0.000594632 -0.014143954 0.004710246 -0.004266233 0.005046718 -0.004160073 -0.004431529 0.008110041 -0.013224156 0.010282436 0.005723835 0.014431718 0.009806054 0.012655363 -0.027341205 -0.062662642 -0.027485334 0.002051427 -0.002711214 0.008596010 -0.000774855 -0.005081479 0.020568208 0.005101167 -0.006086048 -0.001992808 -0.005120495 0.000795994 -0.000960169 0.001666301 -0.001244480 0.002426314 -0.010844924 0.001301781 -0.005017276 0.008318222 -0.009919596 -0.002992153 -0.011114867 -0.002992318 -0.004896085 -0.052768351 0.019089237 0.021009297 0.010269707 -0.001419957 0.002810764 -0.002909449 0.004120866 -0.007510727 0.007836488 0.003653922 -0.005678520 -0.000631476 0.004837791 -0.006567485 0.004484878 0.003205736 -0.000788143 0.001363863 -0.005690894 -0.007183767 0.004452495 -0.001023101 0.000219750 -0.007074217 0.001709959 -0.000842229 0.000143892 -0.002841835 0.005492389 0.000299825 0.000276042 0.000378367 0.000536593 -0.004485298 -0.002143368 -0.002283856 -0.002537915 -0.002028651 0.005105250 -0.000442009 0.001275436 -0.000879740 0.002173341 -0.003735295 0.004251347 0.002008910 -0.002960153 0.004199924 0.001751274 -0.008956358 -0.011054983 0.000137373 0.012484971 0.066325104 0.014930788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.958452382079 -876.958478967046 -0.000026584967 -876.958477777954 0.000001189092 -876.958479204576 -0.000001426622 -876.958479216192 -0.000000011616 -876.958479222631 -0.000000006439 -876.958479222985 -0.000000000354 -876.958479223058 -0.000000000073 -876.958479223093 -0.000000000035 -876.958479223 9 8.726366321731e+02 -4.991278108344e+03 1.767918610509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750844 -18.744808 -14.050985 -14.040841 -10.023107 -10.004917 -9.962041 -9.951610 -9.926589 -9.916443 -9.913974 -9.912997 -9.911104 -9.909672 -9.904956 -9.899550 -9.899248 -9.898116 -9.896351 -9.892079 -0.967713 -0.957872 -0.890135 -0.846558 -0.785440 -0.769618 -0.737196 -0.696561 -0.676626 -0.665686 -0.658367 -0.632178 -0.574905 -0.561248 -0.545851 -0.538703 -0.523682 -0.516131 -0.503567 -0.471178 -0.457684 -0.451891 -0.445267 -0.423704 -0.411910 -0.405817 -0.400073 -0.390580 -0.388208 -0.384676 -0.366082 -0.361833 -0.358123 -0.354157 -0.342051 -0.333137 -0.330233 -0.324953 -0.314015 -0.305914 -0.294372 -0.289495 -0.268340 -0.247418 -0.229929 -0.222621 -0.220783 -0.216604 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0.937146 0.939241 0.949442 0.963627 0.982988 0.994890 1.011344 1.022140 1.039964 1.042896 1.083441 1.109356 1.125076 1.143000 1.151816 1.165449 1.194371 1.207001 1.228420 1.280922 1.298865 1.312212 1.340175 1.403822 1.428840 1.467416 1.510342 1.558431 1.694743 1.748754 22.277404 22.386046 22.396151 22.485732 22.532615 22.566380 22.569645 22.572395 22.590127 22.656325 22.677663 22.678486 22.699749 22.718212 22.782684 22.798450 31.431013 31.538700 41.543502 41.574020 29.117325 29.117014 22.043981 22.046030 15.959005 15.956217 15.956409 15.953611 15.954654 15.952932 15.955413 15.954715 15.956318 15.954828 15.956219 15.955194 15.955430 15.956225 15.955744 15.953973 2.388955 2.500092 2.140373 2.128385 1.535929 1.507708 1.496865 1.614140 1.624534 1.606927 1.745941 1.664260 1.635591 1.589775 1.610758 1.438413 1.523827 1.447922 1.418696 1.191440 1.387712 1.120006 1.335376 1.295303 1.347241 1.551569 1.450306 1.441741 1.285177 1.530039 1.380015 1.840664 1.462048 1.947998 1.597142 1.406810 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2.541259 2.708321 2.519184 2.606861 2.638273 2.714786 2.830999 2.811825 3.076089 2.930675 2.930659 2.810938 2.858117 2.978057 2.882941 2.948833 2.985583 2.986114 2.862267 2.818369 2.843891 2.910619 2.770281 2.685787 2.917267 2.668711 2.799452 2.702606 2.640838 2.989751 2.909526 2.864132 2.858157 3.292689 2.843097 2.956895 2.922330 3.220777 3.930854 5.077174 5.206906 57.410421 57.406006 57.404914 57.401768 57.407095 57.402329 57.404985 57.395564 57.405322 57.397980 57.407609 57.397940 57.397546 57.385858 57.382784 57.386155 80.073723 80.073019 105.845173 105.841877 8.726366321731D+02 PT4109.700S 2017-11-12T23:53:12.000+01:00 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 O O 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 H -0.163651 -0.216232 -0.227889 -0.624922 -0.543527 0.317092 0.287666 0.103749 0.569108 -0.556714 -0.410666 -0.358187 -0.467893 -0.388138 -0.248324 -0.226089 0.267016 -0.231243 -0.252141 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31.53870 41.54350 41.57402 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75084 -18.74481 -14.05098 -14.04084 -10.02311 -10.00492 -9.96204 -9.95161 -9.92659 -9.91644 -9.91397 -9.91300 -9.91110 -9.90967 -9.90496 -9.89955 -9.89925 -9.89812 -9.89635 -9.89208 -0.96771 -0.95787 -0.89013 -0.84656 -0.78544 -0.76962 -0.73720 -0.69656 -0.67663 -0.66569 -0.65837 -0.63218 -0.57491 -0.56125 -0.54585 -0.53870 -0.52368 -0.51613 -0.50357 -0.47118 -0.45768 -0.45189 -0.44527 -0.42370 -0.41191 -0.40582 -0.40007 -0.39058 -0.38821 -0.38468 -0.36608 -0.36183 -0.35812 -0.35416 -0.34205 -0.33314 -0.33023 -0.32495 -0.31401 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5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85916 0.97599 0.85054 1.28509 1.05587 1.03683 0.42901 0.25522 0.33430 1.13252 0.85918 0.97400 0.85875 1.12110 1.10396 1.15196 0.31482 0.39739 0.33162 1.15916 0.83099 0.82088 0.71834 0.98775 0.99323 1.11624 0.08318 0.14699 0.34411 1.15913 0.83129 0.82573 0.72687 0.99068 1.12636 1.02337 0.21128 0.45402 0.26748 1.17422 0.81390 0.71405 0.74243 0.89273 0.86310 0.91280 0.10039 0.10542 0.20601 1.17432 0.81390 0.74980 0.41112 0.88263 0.90103 0.82489 -0.14075 -0.03032 0.10976 1.17436 0.81387 0.76472 0.33107 0.94744 0.81341 0.82731 -0.07014 -0.00026 0.11335 1.17458 0.81395 0.78995 0.27858 0.84688 0.85803 0.76322 0.13927 0.08235 0.14538 1.17441 0.81394 0.75495 0.39290 0.89403 0.81199 0.87075 -0.21081 0.08887 -0.15467 1.17422 0.81424 0.73046 0.67883 0.86171 0.89700 0.91680 0.15647 0.17464 0.14111 1.17437 0.81403 0.75075 0.56583 0.93392 0.88793 0.79519 0.19744 0.09552 0.18566 1.17431 0.81410 0.74678 0.52606 0.91853 0.89282 0.82479 0.16479 0.07875 0.20190 1.17439 0.81405 0.75133 0.56322 0.91533 0.80821 0.89056 0.07543 0.24993 0.21342 1.17438 0.81396 0.75143 0.58592 0.95478 0.79217 0.86855 0.18173 0.17486 0.08408 1.17439 0.81418 0.75264 0.52592 0.89688 0.90526 0.80644 -0.00976 0.17023 0.21073 1.17442 0.81414 0.75506 0.54188 0.91596 0.88506 0.79814 0.05259 0.06845 0.21717 1.17461 0.81419 0.79617 0.22423 0.82254 0.76168 0.87448 0.02055 0.13705 0.10957 1.17441 0.81415 0.75472 0.52347 0.93374 0.79644 0.87474 0.14094 0.17464 0.03959 1.17442 0.81413 0.75567 0.53042 0.91361 0.79984 0.89060 -0.04114 0.22362 0.17514 1.17442 0.81417 0.75506 0.53614 0.92695 0.79769 0.87707 0.07444 0.19859 0.09355 0.50691 0.22617 0.51037 0.24760 0.49980 0.20641 0.51480 0.23864 0.51533 0.24741 0.51677 0.25689 0.50997 0.20854 0.51562 0.25727 0.51581 0.26009 0.51648 0.25977 0.51585 0.25737 0.51613 0.25778 0.48602 0.17189 0.49257 0.18694 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 O O 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 H -0.214532 -0.245290 -0.200860 -0.616213 -0.525054 0.303621 0.284873 0.107814 0.563635 -0.545476 -0.400646 -0.342822 -0.455875 -0.381867 -0.246908 -0.222879 0.264910 -0.226853 -0.236305 -0.248076 0.266919 0.242027 0.293795 0.246564 0.237267 0.226340 0.281497 0.227108 0.224099 0.223752 0.226772 0.226088 0.342083 0.320493 0.00000 -1.87485419e+00 -4.82884008e-01 -1.63519374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7654 -1.2274 -0.4156 4.9384 -78.2572 -113.1151 -119.9155 -13.9636 0.2579 -5.8042 25.5054 -9.3525 -16.1529 -13.9636 0.2579 -5.8042 -90.0237 -2.2558 -8.2220 -35.2943 70.0124 -8.3688 7.3221 -0.1402 -34.0028 -16.3814 -3266.5555 -2057.7031 -886.3049 -295.9774 49.7484 -125.3196 15.3692 14.2608 -79.7333 -878.3937 -774.2127 -504.2368 -75.9156 51.9413 -20.1950 0 -876.9584792 7.431E-9 2.912E-5 18.9626412,-6.9533791,-12.0092621,-10.3815785,0.1917647,-4.3153171 C01 [X(C16H14N2O2)] -1.8748542 -0.482884 -0.1635194 @ 0.000011243 -0.000026827 -0.000019464 -0.000025936 -0.000003144 0.000025864 0.000053468 0.000027160 0.000006041 0.000032743 0.000007881 0.000004411 0.000118807 0.000101700 -0.000126927 0.000005766 -0.000022261 0.000028393 -0.000046869 -0.000056624 -0.000020655 -0.000043918 -0.000002690 0.000029192 -0.000015169 -0.000048631 0.000085533 -0.000013886 0.000002169 0.000012873 -0.000026775 -0.000016106 -0.000030982 0.000007000 -0.000022553 -0.000014109 -0.000010468 0.000002810 -0.000012902 0.000027008 0.000021386 -0.000027628 0.000007439 0.000022597 0.000025997 -0.000000758 0.000027759 0.000003286 -0.000019174 0.000035386 -0.000027745 -0.000016361 0.000006553 -0.000015292 -0.000012683 -0.000005981 0.000005938 -0.000011738 -0.000012022 0.000020216 -0.000034533 -0.000028087 0.000037661 -0.000000700 -0.000007323 -0.000000258 0.000015612 0.000010513 0.000007208 -0.000008798 0.000010475 0.000002983 0.000016370 0.000005550 0.000012454 -0.000002549 0.000002371 -0.000018221 -0.000001438 -0.000009683 0.000004006 -0.000014023 0.000007058 -0.000000589 0.000009259 -0.000002842 0.000004345 -0.000007462 0.000001745 -0.000009458 0.000007670 -0.000008730 0.000006432 -0.000005091 -0.000008329 0.000004523 -0.000002456 -0.000009714 0.000026725 0.000008399 -0.000001566 -0.000029852 252.18339999999984 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000208851 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1253.inp" -scrdir="/scratch/" chk=000208851-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 000208851 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 16 16 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 1 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 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 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 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 (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| 0.000152 0.000032 0.028600 0.007102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.090503e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.7643857242 228 536 228 70 70 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 34 34 34 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.911155 0.000000 2.360477 2.803604 0.000000 4.904941 2.324011 3.703606 0.000000 2.532336 4.279187 2.389337 5.878305 0.000000 3.639321 4.156406 2.314940 5.657287 1.526232 0.000000 3.542050 3.309374 1.420855 4.418243 2.401360 1.419772 0.000000 1.256183 3.463001 1.412661 4.694442 1.552355 2.405796 2.342755 0.000000 3.166637 4.490804 3.501613 6.469812 1.532043 2.564453 3.521576 2.557730 0.000000 2.896403 2.476124 1.448360 2.467242 3.776560 3.711802 2.556675 2.500112 4.734669 0.000000 5.007380 5.172308 3.636062 6.717228 2.663420 1.401411 2.442486 3.793367 3.313335 4.959378 0.000000 4.855992 3.745741 2.548831 4.466048 3.747567 2.472173 1.405853 3.709456 4.769248 3.159116 2.865701 0.000000 4.096210 5.871729 4.799369 7.855952 2.557394 3.619955 4.776104 3.709844 1.414939 6.058374 4.051636 6.000130 0.000000 3.599728 3.711731 3.716534 5.918637 2.559605 3.186493 3.785359 3.070286 1.419575 4.687348 3.904957 4.868461 2.447507 0.000000 6.013348 5.465797 4.203118 6.756085 3.909298 2.431197 2.798237 4.758907 4.609780 5.297804 1.420536 2.466407 5.432566 4.958297 0.000000 5.945783 4.851626 3.781518 5.758581 4.320277 2.815225 2.414241 4.720071 5.196329 4.560723 2.460141 1.417867 6.254622 5.356911 1.414533 0.000000 3.774440 1.261036 2.480853 1.383746 4.524877 4.367824 3.238751 3.416250 5.091981 1.553266 5.486311 3.576095 6.483722 4.595143 5.696929 4.884132 0.000000 5.144265 6.515390 5.943107 8.647429 3.860352 4.810904 5.923265 4.883464 2.456025 7.107921 5.102510 7.080092 1.414159 2.829628 6.403001 7.267948 7.304846 0.000000 4.751787 4.660334 5.103768 6.931684 3.855840 4.489573 5.153809 4.411059 2.451340 5.977878 4.983930 6.147606 2.820189 1.410828 6.003964 6.509493 5.691682 2.445346 0.000000 5.422557 6.007819 6.071779 8.245029 4.369979 5.167265 6.082327 5.170357 2.838146 7.076784 5.502042 7.145475 2.448132 2.453260 6.655131 7.381006 6.969364 1.412869 1.415674 0.000000 2.861768 5.311829 3.115332 6.742124 1.106718 2.187159 3.145576 2.166374 2.156613 4.469761 3.052700 4.430251 2.611732 3.450311 4.352429 4.897311 5.430953 4.022786 4.605669 4.838850 0.000000 3.777199 3.288410 2.116326 2.645490 4.475257 4.158678 2.853930 3.323537 5.603905 1.106564 5.269693 3.052653 6.906217 5.651821 5.380516 4.449555 2.204489 8.029391 6.975646 8.062391 5.052303 0.000000 2.424170 3.050967 2.059963 2.868912 4.043618 4.352014 3.408731 2.542142 4.940428 1.107758 5.694364 4.194894 6.162378 4.964226 6.203427 5.576704 2.170649 7.195017 6.194600 7.212087 4.598394 1.796570 0.000000 5.477744 5.987692 4.487931 7.682213 2.964118 2.173217 3.440156 4.357134 3.282786 5.875911 1.095564 3.961106 3.637778 4.032019 2.190576 3.454232 6.402808 4.591542 4.907090 5.150389 3.125441 6.260591 6.515600 0.000000 5.235628 3.666396 2.880709 3.825328 4.590251 3.471156 2.191981 4.231202 5.618687 2.960782 3.960568 1.095003 6.915372 5.586538 3.457847 2.187832 3.238227 7.976866 6.854221 7.952809 5.289044 2.580536 4.040476 5.055863 0.000000 4.331825 6.612654 5.113731 8.443945 2.756951 3.833039 5.067130 3.977513 2.177665 6.430580 4.183679 6.297033 1.097343 3.441759 5.600001 6.498915 7.075758 2.179371 3.917482 3.441483 2.349131 7.183314 6.485762 3.658539 7.245124 0.000000 3.464483 2.637086 3.130748 4.888979 2.766517 3.080457 3.262667 2.854322 2.186866 3.899839 3.933549 4.224258 3.444349 1.097777 4.759477 4.874921 3.592751 3.927345 2.177142 3.446148 3.819977 4.863583 4.290664 4.335851 4.797961 4.351363 0.000000 7.050994 6.442584 5.297097 7.749776 4.829775 3.424598 3.893286 5.802146 5.389259 6.382548 2.183131 3.453110 6.041544 5.736366 1.095102 2.176513 6.728383 6.905619 6.639102 7.176179 5.179549 6.428218 7.297526 2.522045 4.355028 6.161794 5.624351 0.000000 6.950326 5.505965 4.703384 6.165043 5.414354 3.910934 3.409938 5.747063 6.262490 5.282823 3.449445 2.174842 7.313687 6.338758 2.175899 1.095766 5.484719 8.282155 7.433915 8.337269 5.978995 5.016178 6.342200 4.355363 2.509746 7.563131 5.797031 2.499692 0.000000 5.995612 7.605811 6.922623 9.718416 4.734600 5.698116 6.885587 5.805196 3.446601 8.114508 5.875396 8.041091 2.178446 3.925558 7.188319 8.153448 8.374279 1.095946 3.440598 2.179766 4.702183 9.018330 8.156300 5.221306 8.971073 2.506805 5.023259 7.598712 9.160673 0.000000 5.391130 4.583723 5.609825 6.852602 4.730403 5.213820 5.682610 5.091086 3.442192 6.292054 5.694156 6.539902 3.916046 2.172281 6.550271 6.924032 5.734382 3.438977 1.095882 2.180471 5.574647 7.298141 6.537858 5.711041 7.136050 5.013314 2.499491 7.166545 7.762964 4.347489 0.000000 6.417598 6.821976 7.118378 9.074995 5.465913 6.227890 7.127502 6.231635 3.934090 8.065980 6.484196 8.142604 3.442389 3.445568 7.583633 8.331151 7.849164 2.180191 2.182941 1.095947 5.913907 9.070476 8.183374 6.077342 8.932355 4.347934 4.349662 8.030990 9.248072 2.513475 2.513868 0.000000 5.650344 2.560848 4.536166 1.020030 6.568313 6.334370 5.153848 5.459995 6.984695 3.409992 7.323751 5.128180 8.365125 6.250169 7.314092 6.319957 2.074025 9.028159 7.110586 8.475293 7.498535 3.646696 3.783310 8.265469 4.485787 9.044131 5.184706 8.258981 6.653232 10.110856 6.872981 9.220338 0.000000 5.191347 3.243650 4.017315 1.018974 6.329772 6.104281 4.792606 5.054019 7.089980 2.625891 7.186240 4.774912 8.458842 6.688363 7.182080 6.106561 2.113124 9.344088 7.774396 9.044398 7.087521 2.452701 2.881806 8.183732 4.014756 8.951695 5.701649 8.183268 6.459118 10.395498 7.767434 9.912827 1.756960 0.000000 C16H14N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:20,18,19,15,16,13,14,11,12,10,9,6,7,17,5,8,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s3s5;s5;s3;s6;s7;s9;s9;s11;s12s15;s2s4s10;s13;s14;s18s19;s5;s10;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4702002 0.2768700 0.2187057 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= 11026 NPrTT= 57078 LenC2= 9952 LenP2D= 32688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.96D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -876.578709805033 -876.344284936602 0.234424868431 -876.836693974815 -0.492409038213 -876.895812347325 -0.059118372510 -876.949692599593 -0.053880252268 -876.957541301623 -0.007848702030 -876.958279319703 -0.000738018080 -876.958362703815 -0.000083384112 -876.958380305247 -0.000017601432 -876.958465906952 -0.000085601705 -876.958465626361 0.000000280591 -876.958466265845 -0.000000639484 -876.958466359141 -0.000000093296 -876.958466394737 -0.000000035596 -876.958466399756 -0.000000005019 -876.958466399792 -0.000000000036 -876.958466399797 -0.000000000005 -876.958466399824 -0.000000000027 -876.958466400 18 8.726367779053e+02 -4.991278403453e+03 1.767918773424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789165. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.27D+02 8.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.18D+02 1.69D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.80D-01 5.66D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.30D-04 1.12D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.53D-08 3.05D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.57D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.50D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.675 2.967 176.780 -5.865 -6.915 142.176 432.040 -0.476 325.767 -19.928 -26.873 285.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2820.500S 2017-11-13T00:05:07.000+01:00 -18.75085 -18.74481 -14.05098 -14.04084 -10.02311 -10.00492 -9.96204 -9.95161 -9.92659 -9.91644 -9.91397 -9.91300 -9.91110 -9.90967 -9.90495 -9.89955 -9.89924 -9.89811 -9.89635 -9.89208 -0.96771 -0.95787 -0.89013 -0.84656 -0.78544 -0.76962 -0.73719 -0.69656 -0.67663 -0.66568 -0.65837 -0.63218 -0.57490 -0.56125 -0.54585 -0.53870 -0.52368 -0.51613 -0.50357 -0.47118 -0.45768 -0.45189 -0.44527 -0.42370 -0.41191 -0.40582 -0.40007 -0.39058 -0.38821 -0.38467 -0.36608 -0.36183 -0.35812 -0.35416 -0.34205 -0.33314 -0.33023 -0.32495 -0.31401 -0.30591 -0.29437 -0.28949 -0.26834 -0.24742 -0.22993 -0.22262 -0.22078 -0.21660 -0.20564 -0.19093 -0.05099 -0.04233 -0.03797 -0.03231 -0.02945 -0.00925 0.03191 0.07775 0.08808 0.09132 0.09630 0.10350 0.10617 0.11321 0.12069 0.12651 0.13174 0.13606 0.14096 0.14296 0.14562 0.15700 0.16258 0.16936 0.17428 0.18093 0.18494 0.20994 0.21324 0.21739 0.23078 0.23289 0.23739 0.24388 0.25146 0.25334 0.26549 0.28054 0.28707 0.28792 0.28998 0.29704 0.31286 0.31770 0.32568 0.32876 0.34020 0.34845 0.34910 0.35624 0.36045 0.36328 0.36622 0.36871 0.37984 0.38178 0.38636 0.38895 0.39659 0.40670 0.41262 0.41352 0.41436 0.42030 0.42789 0.43570 0.44202 0.45370 0.45458 0.46649 0.47158 0.47948 0.49211 0.49535 0.50360 0.51294 0.51748 0.51918 0.53290 0.54767 0.56333 0.57633 0.59864 0.61868 0.62039 0.62502 0.63529 0.64050 0.64444 0.66892 0.68523 0.69886 0.70283 0.72025 0.72765 0.74161 0.77389 0.78500 0.79612 0.80858 0.83250 0.83810 0.87294 0.89250 0.89839 0.90297 0.91983 0.92497 0.93716 0.93924 0.94945 0.96364 0.98300 0.99490 1.01135 1.02214 1.03997 1.04290 1.08345 1.10936 1.12508 1.14301 1.15182 1.16546 1.19437 1.20700 1.22841 1.28093 1.29887 1.31222 1.34019 1.40382 1.42884 1.46741 1.51034 1.55843 1.69473 1.74874 22.27741 22.38605 22.39615 22.48574 22.53262 22.56638 22.56965 22.57240 22.59013 22.65633 22.67767 22.67849 22.69975 22.71822 22.78269 22.79845 31.43101 31.53871 41.54350 41.57402 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 O O 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 H -0.214517 -0.245261 -0.200740 -0.616224 -0.525034 0.303717 0.284685 0.107747 0.563722 -0.545422 -0.400705 -0.342754 -0.455863 -0.381933 -0.246903 -0.222893 0.264867 -0.226874 -0.236275 -0.248087 0.266910 0.242009 0.293787 0.246562 0.237263 0.226327 0.281495 0.227107 0.224106 0.223755 0.226757 0.226093 0.342081 0.320497 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 O O N N C C C C C C C C C C C C C C C C -0.214517 -0.245261 -0.200740 0.046354 -0.258123 0.303717 0.284685 0.107747 0.563722 -0.009626 -0.154143 -0.105491 -0.229536 -0.100438 -0.019795 0.001213 0.264867 -0.003119 -0.009518 -0.021995 0.00000 1.86184585e+00 5.35006905e-01 -1.49404028e-01 2.33674541e+02 2.96712764e+00 1.76779579e+02 -5.86474638e+00 -6.91515812e+00 1.42176494e+02 -8.2244 -5.4343 -0.0004 0.0001 0.0006 6.7306 28.2707 34.1009 42.8134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1565 34.0285 42.7974 55.1790 68.1068 69.6791 124.3813 161.3459 213.0533 234.2302 252.1829 279.3546 294.1589 346.0924 391.2934 404.6389 433.3087 458.7595 474.8857 491.8771 502.2930 526.8654 537.9023 565.4381 604.2228 619.2195 624.5886 641.2835 670.5336 704.6524 708.7303 732.0727 757.3947 769.2968 789.1580 817.9443 834.3966 857.8387 861.7836 872.0377 896.0955 932.5451 939.2892 976.1366 981.3787 989.4805 1002.5437 1010.5493 1027.0023 1031.7548 1057.0948 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