Gaussian 09 GINC-KIMIK2035 CBGUSER 000282388 EM64L-G09RevD.01 24-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 258.21269999999987 0 1 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26526.inp" -scrdir="/scratch/" chk=000282388.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282388 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 6 7 5 7 10 18 5 9 8 11 22 23 13 10 14 12 24 12 15 16 25 26 27 28 17 29 19 30 20 31 18 32 33 21 34 21 35 36 1.4085 1.472 1.423 1.4018 1.3529 1.3855 1.3359 1.427 1.423 1.4283 1.5126 1.1178 1.117 1.4763 1.4256 1.4214 1.3665 1.087 1.4482 1.4018 1.4021 1.0924 1.1058 1.1002 1.102 1.3772 1.0929 1.3981 1.0882 1.3972 1.091 1.4272 1.0868 1.0971 1.3983 1.0891 1.3989 1.0897 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 4 4 6 5 10 1 1 5 2 2 4 1 1 1 11 11 22 1 1 2 5 5 10 4 4 12 3 3 8 6 6 15 9 9 10 7 7 7 26 26 27 8 8 17 11 11 19 11 11 20 14 14 18 3 3 17 15 15 21 16 16 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 7 7 7 18 5 9 9 4 8 8 11 22 23 22 23 23 2 13 13 10 14 14 12 24 24 8 12 12 15 16 16 10 25 25 26 27 28 27 28 28 17 29 29 19 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 126.0364 106.752 126.9909 106.259 118.3674 105.6522 132.1184 122.2239 110.1454 129.7986 120.0561 112.1099 109.377 108.5303 109.4997 111.126 106.0015 111.164 122.7427 126.0899 117.0269 124.0993 118.8738 117.9838 120.0717 121.9445 121.2392 117.5563 121.2046 119.6674 120.3861 119.9382 121.5045 121.5243 116.9712 110.498 111.9099 111.8774 106.8899 107.1373 108.2828 119.1452 118.6857 122.1691 119.8878 120.4766 119.6352 119.9116 120.1058 119.9794 118.93 121.5246 119.5454 123.4444 116.581 119.9746 120.1891 119.834 119.9768 120.1846 119.8029 120.0125 119.888 120.0757 120.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 6 6 7 7 4 4 4 7 7 7 4 4 6 6 7 7 5 5 18 18 10 10 1 1 9 9 1 1 5 5 2 2 4 4 1 1 22 22 23 23 1 1 1 2 2 2 5 5 14 14 5 5 10 10 4 4 24 24 3 3 8 8 6 6 16 16 6 6 15 15 8 8 29 29 11 11 30 30 11 11 31 31 14 14 32 32 15 15 34 34 16 16 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 7 7 10 10 18 18 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 9 5 9 11 22 23 11 22 23 2 13 2 13 4 8 1 13 8 12 17 33 2 8 2 8 12 24 12 24 10 14 10 14 15 16 15 16 15 16 26 27 28 26 27 28 3 12 3 12 17 29 17 29 10 25 10 25 9 25 9 25 19 30 19 30 20 31 20 31 18 32 18 32 21 34 21 34 21 35 21 35 3 33 3 33 20 36 20 36 19 36 19 36 -176.4259 4.4371 -1.5321 179.3309 100.2962 -21.3596 -136.5785 -73.5786 164.7656 49.5467 1.7127 -178.9188 176.5429 -4.0886 0.1183 -179.871 -1.1256 179.5316 -0.0536 179.951 0.0131 -179.985 0.9127 -179.0968 -179.844 0.1465 178.9965 -1.0194 -0.0212 179.9629 179.8127 -0.1531 -0.1757 179.8585 128.0511 -52.9963 -110.3635 68.5892 6.4015 -174.6458 172.4474 -68.5612 53.1655 -8.2814 110.7101 -127.5632 -179.9024 0.0929 0.0652 -179.9395 179.9297 -0.0596 -0.0354 179.9753 -0.0658 179.9464 179.9505 -0.0374 -179.9752 0.0132 0.0294 -179.9822 178.7315 -1.0587 -0.2259 179.9839 -178.9446 1.7084 0.0052 -179.3418 -0.0031 179.9982 179.9857 -0.013 0.254 -179.8262 -179.954 -0.0343 0.1884 -179.7413 179.5363 -0.3934 0.0154 -179.9865 -179.9859 0.0122 -0.061 179.8619 -179.9806 -0.0577 -0.1609 179.9162 179.7687 -0.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10740 LenP2D= 34916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00747 0.01013 0.01179 0.01436 0.01494 0.01637 0.01681 0.01709 0.01731 0.01763 0.01928 0.01958 0.01974 0.02033 0.02055 0.02068 0.02087 0.02096 0.02106 0.02110 0.02111 0.02113 0.02116 0.02149 0.02207 0.02254 0.03111 0.04357 0.04770 0.06370 0.07241 0.07653 0.10629 0.13296 0.14663 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16027 0.16035 0.16086 0.16289 0.21975 0.22017 0.22117 0.22280 0.22452 0.23445 0.23964 0.24513 0.24526 0.24675 0.24964 0.24996 0.25000 0.25069 0.25696 0.31699 0.31830 0.32495 0.33208 0.33485 0.33631 0.33899 0.34068 0.34485 0.34538 0.34771 0.34873 0.34924 0.34969 0.35105 0.35181 0.35292 0.35471 0.35748 0.37763 0.38408 0.39255 0.40142 0.41104 0.41530 0.41686 0.41967 0.42320 0.42821 0.44607 0.45301 0.45782 0.46147 0.46993 0.48007 0.49427 0.51169 0.54260 0.55969 RFO step: Lambda=-4.62567747D-06. 1 2 3 0.00228913 0.00000595 0.00000000 0.00000515 0.00000444 0.00000444 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 D92 D93 D94 2.65741 2.77845 2.66151 2.66270 2.55060 2.62541 2.55133 2.68804 2.68977 2.70400 2.89267 2.09094 2.08957 2.82927 2.74354 2.69606 2.63808 2.06967 2.72473 2.67614 2.67788 2.06716 2.07875 2.09196 2.08904 2.64297 2.06809 2.67127 2.07380 2.66900 2.07061 2.70266 2.06823 2.07296 2.67060 2.07028 2.67280 2.07020 2.06995 2.20613 1.86791 2.20882 1.83683 2.05436 1.83669 2.30276 2.14373 1.92910 2.25588 2.09821 1.99447 1.87147 1.90121 1.91898 1.91601 1.85623 1.95422 2.14615 2.18280 2.04629 2.17141 2.06549 2.04964 2.12989 2.10364 2.12853 2.05215 2.10250 2.08916 2.11350 2.08001 2.12598 2.11740 2.03980 1.89039 1.95462 1.95171 1.88853 1.89909 1.87794 2.07658 2.07816 2.12845 2.10411 2.09028 2.08879 2.09945 2.09174 2.09197 2.07892 2.11535 2.08892 2.16250 2.02286 2.09783 2.09517 2.09204 2.09594 2.09997 2.08960 2.09362 2.08763 2.09780 2.09775 -3.12112 0.01699 -0.00572 3.13238 1.76545 -0.36597 -2.36802 -1.34497 2.80681 0.80476 0.00749 -3.14010 3.12283 -0.02475 0.00200 -3.13708 -0.00581 -3.14126 -0.00086 -3.14034 0.00021 -3.14113 0.00242 -3.14142 -3.13609 0.00326 3.14081 -0.00722 -0.00479 3.13037 3.13940 -0.00374 0.00052 3.14057 2.55759 -0.61870 -1.62039 1.48651 0.41589 -2.76040 3.09749 -1.10447 1.00497 -0.05089 2.03034 -2.14341 3.14117 -0.00260 0.00103 3.14044 -3.14055 0.00151 -0.00052 3.14154 0.00259 3.14063 -3.13267 0.00537 3.14055 0.00236 0.00105 -3.13715 3.09837 -0.04573 -0.00919 3.12989 -3.10176 0.04804 0.00531 -3.12807 -0.00009 -3.14111 3.14102 0.00001 0.00584 3.13968 -3.13325 0.00059 0.00192 -3.13880 3.13530 -0.00542 0.00027 -3.14159 3.14129 -0.00056 0.00147 3.13730 -3.13235 0.00348 -0.00533 -3.14116 3.13539 -0.00044 -0.00029 -0.00014 0.00048 -0.00039 -0.00035 0.00014 -0.00023 0.00004 0.00020 0.00002 -0.00025 -0.00013 -0.00015 -0.00009 -0.00024 0.00033 0.00012 0.00020 0.00009 0.00021 0.00006 0.00001 0.00007 0.00011 0.00010 0.00007 0.00005 -0.00006 0.00019 0.00022 0.00013 0.00043 0.00012 0.00000 0.00036 0.00010 0.00010 0.00010 0.00010 0.00018 -0.00009 -0.00009 0.00016 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00003 0.00009 -0.00001 -0.00010 0.00004 -0.00011 -0.00027 0.00038 0.00009 -0.00019 0.00010 -0.00003 -0.00016 0.00020 0.00005 -0.00012 0.00006 -0.00009 0.00005 0.00004 -0.00006 0.00021 -0.00015 0.00004 0.00003 0.00005 -0.00002 -0.00006 -0.00005 -0.00010 -0.00006 0.00016 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00013 0.00014 -0.00001 0.00013 0.00008 -0.00021 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00008 0.00002 -0.00003 0.00001 -0.00003 0.00006 -0.00006 0.00003 -0.00002 0.00000 -0.00010 0.00001 0.00003 -0.00007 -0.00005 -0.00004 -0.00007 -0.00006 -0.00017 -0.00009 0.00014 0.00013 0.00000 0.00002 0.00001 0.00000 0.00014 0.00007 0.00006 -0.00001 -0.00010 -0.00007 0.00000 0.00004 -0.00007 -0.00006 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00055 -0.00013 0.00097 -0.00089 -0.00024 -0.00006 -0.00068 -0.00011 0.00085 0.00044 -0.00100 -0.00013 -0.00005 -0.00082 -0.00080 0.00068 -0.00030 0.00041 0.00047 0.00032 0.00005 0.00000 0.00022 0.00019 0.00024 -0.00012 0.00011 0.00009 0.00022 0.00037 0.00024 0.00112 0.00024 -0.00004 0.00071 0.00017 0.00028 0.00020 0.00014 0.00012 -0.00015 -0.00012 0.00032 0.00010 0.00008 0.00007 -0.00016 0.00012 0.00023 -0.00035 -0.00036 0.00016 0.00139 -0.00065 -0.00021 -0.00032 -0.00044 -0.00084 0.00125 0.00039 -0.00055 0.00016 0.00035 -0.00175 0.00139 0.00007 -0.00030 0.00023 -0.00020 -0.00038 0.00060 -0.00046 0.00109 -0.00063 0.00056 0.00094 0.00049 -0.00071 -0.00118 -0.00022 -0.00006 -0.00040 0.00046 -0.00048 0.00036 0.00012 -0.00016 0.00022 -0.00005 -0.00042 0.00045 -0.00002 0.00015 0.00037 -0.00052 0.00009 -0.00015 0.00006 -0.00020 -0.00009 0.00030 0.00015 -0.00004 -0.00011 0.00109 0.00261 -0.00152 0.00000 -0.00205 -0.00111 -0.00152 0.00106 0.00200 0.00159 -0.00041 -0.00072 -0.00303 -0.00333 -0.00315 -0.00170 0.00217 0.00251 -0.00022 0.00029 0.00021 -0.00002 0.00292 0.00163 0.00158 0.00029 -0.00197 -0.00136 -0.00023 0.00038 -0.00166 -0.00134 -0.00010 0.00023 -0.00130 0.00025 -0.00182 -0.00027 -0.00271 -0.00116 -0.00013 -0.00007 0.00066 -0.00049 -0.00044 0.00030 0.00041 -0.00012 0.00010 -0.00042 -0.00028 -0.00034 0.00004 -0.00002 0.00001 0.00016 -0.00060 -0.00045 -0.00033 -0.00048 0.00017 0.00002 0.00038 0.00113 -0.00114 -0.00039 -0.00075 -0.00161 0.00076 -0.00010 -0.00007 -0.00009 0.00000 -0.00003 0.00092 0.00072 0.00016 -0.00003 -0.00016 -0.00041 0.00070 0.00045 -0.00006 0.00017 -0.00004 0.00020 -0.00030 -0.00040 -0.00011 -0.00020 -0.00007 0.00002 0.00017 0.00027 -0.00022 -0.00052 0.00080 -0.00038 -0.00050 0.00037 -0.00008 0.00023 -0.00011 -0.00030 0.00058 -0.00015 -0.00034 0.00010 -0.00040 0.00027 0.00014 0.00013 0.00002 0.00023 -0.00011 0.00001 0.00011 0.00006 0.00008 0.00008 0.00002 -0.00031 0.00021 0.00026 0.00002 0.00018 0.00004 0.00006 0.00002 0.00007 -0.00025 0.00003 0.00011 0.00053 -0.00012 -0.00044 0.00034 -0.00027 0.00002 -0.00009 0.00007 -0.00005 0.00001 0.00004 0.00050 0.00040 -0.00143 0.00061 -0.00053 0.00045 -0.00019 -0.00046 0.00065 -0.00003 -0.00032 0.00034 -0.00026 -0.00012 0.00038 -0.00004 -0.00006 0.00010 -0.00033 0.00097 -0.00064 0.00007 0.00052 -0.00059 0.00021 -0.00063 0.00005 0.00038 0.00017 -0.00016 -0.00026 -0.00034 0.00060 0.00043 -0.00041 -0.00002 0.00039 -0.00020 -0.00019 -0.00011 0.00046 -0.00035 0.00034 0.00055 -0.00089 0.00000 0.00018 -0.00018 -0.00008 -0.00005 0.00013 -0.00009 -0.00015 0.00024 0.00058 0.00244 -0.00050 0.00136 -0.00229 -0.00369 -0.00372 -0.00102 -0.00241 -0.00244 0.00008 -0.00076 -0.00098 -0.00182 -0.00070 -0.00116 0.00037 0.00124 0.00016 -0.00021 -0.00009 -0.00001 0.00075 0.00116 -0.00090 -0.00048 -0.00177 -0.00146 0.00036 0.00068 0.00076 0.00062 0.00026 0.00012 0.00271 0.00296 0.00403 0.00427 0.00463 0.00487 0.00339 0.00361 0.00301 0.00243 0.00266 0.00205 -0.00034 0.00004 -0.00020 0.00018 0.00032 0.00010 0.00017 -0.00004 -0.00004 0.00028 -0.00035 -0.00002 0.00021 -0.00010 -0.00016 -0.00047 0.00263 0.00195 0.00235 0.00168 -0.00201 -0.00126 -0.00176 -0.00101 -0.00011 -0.00024 0.00011 -0.00002 -0.00137 -0.00052 -0.00069 0.00016 0.00018 0.00043 -0.00057 -0.00032 0.00007 -0.00001 0.00020 0.00012 -0.00023 0.00073 -0.00108 -0.00012 0.00082 -0.00014 0.00058 -0.00039 -0.00077 -0.00065 0.00178 -0.00127 -0.00074 0.00032 -0.00076 0.00012 0.00073 0.00014 -0.00042 -0.00028 -0.00039 -0.00072 -0.00120 0.00095 -0.00015 0.00055 0.00050 0.00055 -0.00005 0.00001 0.00033 0.00024 0.00033 -0.00003 0.00012 -0.00022 0.00043 0.00063 0.00026 0.00129 0.00028 0.00002 0.00073 0.00025 0.00003 0.00023 0.00025 0.00068 -0.00024 -0.00054 0.00067 -0.00017 0.00011 -0.00002 -0.00008 0.00008 0.00023 -0.00031 0.00014 0.00056 -0.00003 -0.00004 -0.00074 0.00013 -0.00062 -0.00130 0.00191 0.00036 -0.00087 0.00051 0.00010 -0.00187 0.00177 0.00003 -0.00037 0.00033 -0.00052 0.00060 -0.00003 -0.00039 0.00161 -0.00121 0.00077 0.00031 0.00054 -0.00033 -0.00101 -0.00037 -0.00032 -0.00074 0.00106 -0.00006 -0.00005 0.00011 0.00023 0.00002 -0.00024 -0.00054 0.00091 -0.00037 0.00048 0.00092 -0.00140 0.00009 0.00003 -0.00012 -0.00028 -0.00014 0.00042 0.00006 -0.00019 0.00013 0.00168 0.00505 -0.00202 0.00136 -0.00435 -0.00480 -0.00523 0.00004 -0.00041 -0.00085 -0.00033 -0.00148 -0.00400 -0.00516 -0.00385 -0.00287 0.00254 0.00374 -0.00006 0.00008 0.00011 -0.00003 0.00367 0.00279 0.00068 -0.00020 -0.00374 -0.00281 0.00013 0.00106 -0.00090 -0.00072 0.00016 0.00034 0.00141 0.00321 0.00221 0.00400 0.00192 0.00371 0.00326 0.00354 0.00367 0.00194 0.00222 0.00235 0.00007 -0.00008 -0.00010 -0.00024 0.00003 -0.00024 0.00022 -0.00006 -0.00004 0.00043 -0.00094 -0.00047 -0.00012 -0.00058 0.00001 -0.00044 0.00299 0.00307 0.00121 0.00130 -0.00277 -0.00288 -0.00100 -0.00110 -0.00017 -0.00033 0.00011 -0.00005 -0.00045 0.00020 -0.00054 0.00012 0.00002 0.00002 0.00013 0.00013 0.00001 0.00016 0.00016 0.00032 -0.00053 0.00034 -0.00119 -0.00032 0.00075 -0.00012 0.00075 -0.00012 2.65665 2.77780 2.66329 2.66143 2.54986 2.62573 2.55057 2.68816 2.69050 2.70414 2.89225 2.09066 2.08918 2.82855 2.74234 2.69701 2.63793 2.07022 2.72522 2.67669 2.67782 2.06717 2.07908 2.09220 2.08937 2.64294 2.06821 2.67106 2.07424 2.66963 2.07086 2.70395 2.06851 2.07298 2.67133 2.07052 2.67283 2.07043 2.07020 2.20681 1.86767 2.20828 1.83750 2.05419 1.83680 2.30274 2.14365 1.92917 2.25611 2.09790 1.99461 1.87204 1.90117 1.91894 1.91527 1.85636 1.95360 2.14485 2.18471 2.04666 2.17054 2.06599 2.04974 2.12802 2.10541 2.12857 2.05178 2.10283 2.08864 2.11410 2.07998 2.12559 2.11901 2.03859 1.89116 1.95493 1.95226 1.88820 1.89808 1.87757 2.07626 2.07742 2.12951 2.10406 2.09023 2.08890 2.09967 2.09176 2.09173 2.07838 2.11626 2.08855 2.16298 2.02378 2.09643 2.09526 2.09208 2.09582 2.09968 2.08946 2.09404 2.08769 2.09761 2.09788 -3.11944 0.02203 -0.00774 3.13374 1.76110 -0.37077 -2.37325 -1.34493 2.80639 0.80391 0.00716 -3.14158 3.11883 -0.02991 -0.00184 -3.13995 -0.00327 -3.13752 -0.00092 -3.14026 0.00032 -3.14116 0.00608 -3.13863 -3.13541 0.00306 3.13707 -0.01003 -0.00466 3.13143 3.13850 -0.00446 0.00069 3.14091 2.55900 -0.61549 -1.61818 1.49051 0.41781 -2.75668 3.10075 -1.10092 1.00864 -0.04895 2.03256 -2.14106 3.14124 -0.00268 0.00093 3.14020 -3.14052 0.00127 -0.00031 3.14148 0.00255 3.14106 -3.13361 0.00490 3.14043 0.00178 0.00106 -3.13759 3.10136 -0.04266 -0.00798 3.13119 -3.10454 0.04516 0.00431 -3.12917 -0.00026 -3.14144 3.14113 -0.00004 0.00539 3.13988 -3.13378 0.00071 0.00194 -3.13878 3.13543 -0.00530 0.00027 -3.14143 3.14146 -0.00025 0.00094 3.13764 -3.13354 0.00316 -0.00458 -3.14128 3.13614 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000113 0.007937 0.002288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.626293e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 6 7 5 7 10 18 5 9 8 11 22 23 13 10 14 12 24 12 15 16 25 26 27 28 17 29 19 30 20 31 18 32 33 21 34 21 35 36 1.4062 1.4703 1.4084 1.409 1.3497 1.3893 1.3501 1.4224 1.4234 1.4309 1.5307 1.1065 1.1058 1.4972 1.4518 1.4267 1.396 1.0952 1.4419 1.4162 1.4171 1.0939 1.1 1.107 1.1055 1.3986 1.0944 1.4136 1.0974 1.4124 1.0957 1.4302 1.0945 1.097 1.4132 1.0955 1.4144 1.0955 1.0954 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A64 A65 4 4 6 5 10 1 1 5 2 2 4 1 1 1 11 11 22 1 1 2 5 5 10 4 4 12 3 3 8 6 6 15 9 9 10 7 7 7 26 26 27 8 8 17 11 11 19 11 11 20 14 14 18 3 3 17 15 15 21 16 16 21 19 19 20 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 6 7 7 7 18 5 9 9 4 8 8 11 22 23 22 23 23 2 13 13 10 14 14 12 24 24 8 12 12 15 16 16 10 25 25 26 27 28 27 28 28 17 29 29 19 30 30 20 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 126.4018 107.0233 126.556 105.2427 117.7062 105.2347 131.9383 122.8267 110.5291 129.2521 120.2186 114.275 107.2276 108.9311 109.9495 109.7791 106.3542 111.9685 122.9652 125.0653 117.244 124.4123 118.3436 117.4359 122.0335 120.5295 121.956 117.5796 120.4644 119.7002 121.0946 119.1758 121.8098 121.318 116.8719 108.3112 111.9916 111.8248 108.2049 108.8097 107.598 118.9791 119.0698 121.9511 120.5568 119.7641 119.6789 120.2894 119.8479 119.861 119.1133 121.2007 119.6861 123.902 115.9012 120.1968 120.0444 119.8653 120.0888 120.3192 119.7251 119.9557 119.6122 120.1951 120.192 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D92 D93 6 6 7 7 4 4 4 7 7 7 4 4 6 6 7 7 5 5 18 18 10 10 1 1 9 9 1 1 5 5 2 2 4 4 1 1 22 22 23 23 1 1 1 2 2 2 5 5 14 14 5 5 10 10 4 4 24 24 3 3 8 8 6 6 16 16 6 6 15 15 8 8 29 29 11 11 30 30 11 11 31 31 14 14 32 32 15 15 34 34 16 16 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 7 7 10 10 18 18 5 5 5 5 9 9 9 9 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 9 5 9 11 22 23 11 22 23 2 13 2 13 4 8 1 13 8 12 17 33 2 8 2 8 12 24 12 24 10 14 10 14 15 16 15 16 15 16 26 27 28 26 27 28 3 12 3 12 17 29 17 29 10 25 10 25 9 25 9 25 19 30 19 30 20 31 20 31 18 32 18 32 21 34 21 34 21 35 21 35 3 33 3 33 20 36 20 36 19 36 19 -178.8269 0.9732 -0.3277 179.4724 101.1526 -20.9684 -135.6774 -77.0608 160.8182 46.1092 0.429 -179.9144 178.9252 -1.4182 0.1148 -179.7417 -0.3331 -179.981 -0.0494 -179.928 0.012 -179.9735 0.1384 -179.9902 -179.6846 0.1868 179.9552 -0.4135 -0.2744 179.3569 179.8745 -0.2142 0.03 179.9413 146.5393 -35.4487 -92.8414 85.1706 23.8289 -158.159 177.4732 -63.2812 57.5807 -2.9159 116.3297 -122.8084 179.9758 -0.1491 0.059 179.9341 -179.9402 0.0865 -0.0299 179.9968 0.1482 179.9448 -179.4889 0.3076 179.9403 0.1351 0.0599 -179.7453 177.5236 -2.6201 -0.5267 179.3296 -177.718 2.7523 0.3043 -179.2254 -0.0051 -179.9721 179.9673 0.0003 0.3346 179.8904 -179.5218 0.034 0.11 -179.8403 179.6396 -0.3107 0.0154 -179.9997 179.9829 -0.0321 0.0843 179.7542 -179.4705 0.1993 -0.3055 -179.9754 179.6446 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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0.19129 0.16934 1.17439 0.81414 0.75634 0.52305 0.91470 0.85026 0.85478 0.07716 0.10757 0.16970 0.50607 0.25836 0.50883 0.25595 0.51862 0.24246 0.51216 0.22837 0.50277 0.22579 0.50870 0.25918 0.50732 0.23771 0.51329 0.20697 0.51993 0.24079 0.51697 0.22640 0.51755 0.25117 0.51719 0.24595 0.51889 0.24737 0.51816 0.24578 0.51851 0.24428 -5.0558 1.0625 -0.5448 5.1949 -110.3449 -121.5725 -118.7752 1.2606 6.3020 -3.4390 6.5527 -4.6750 -1.8777 1.2606 6.3020 -3.4390 -19.7029 3.7937 4.0673 -30.8254 43.4634 59.7837 -10.7285 -8.9548 3.7762 16.9574 -6857.0653 -1411.0254 -714.1574 175.8283 167.4255 133.7341 -41.6872 78.7532 -40.7642 -1570.6332 -1353.2897 -321.5027 -93.7053 19.2152 77.6280 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 0 258.21269999999987 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286404 0.000000 5.580587 5.034034 0.000000 1.406243 2.326905 4.199715 0.000000 2.247695 1.409040 3.752990 1.422447 0.000000 1.470290 3.700895 6.713935 2.567736 3.683451 0.000000 1.408410 1.349717 5.933096 2.262920 2.192517 2.571402 0.000000 3.610531 2.565984 2.484558 2.473787 1.430895 4.983890 3.596442 0.000000 2.584363 3.681664 3.715269 1.423363 2.498891 3.232514 3.668559 2.914505 0.000000 4.191478 3.820451 1.389305 2.812102 2.461142 5.341406 4.600768 1.451818 2.479875 0.000000 2.521001 4.475648 7.507453 3.528213 4.553895 1.530736 3.339855 5.820510 4.091934 6.167716 0.000000 3.776244 4.228404 2.421571 2.409541 2.838036 4.606091 4.605696 2.511848 1.396012 1.441863 5.416279 0.000000 2.553420 2.526899 7.405103 3.702162 3.652370 3.099848 1.497187 5.014238 5.064896 6.088411 3.563837 6.083678 0.000000 4.770896 3.129914 2.865499 3.809258 2.527914 6.211009 4.407662 1.426696 4.339514 2.471835 7.002585 3.797757 5.647613 0.000000 3.756084 5.648737 8.911421 4.883188 5.886470 2.548867 4.399413 7.196538 5.423351 7.567698 1.416152 6.775099 4.199136 8.348312 0.000000 2.973045 4.537488 7.088356 3.582874 4.468054 2.567447 3.693130 5.557143 4.021758 5.836757 1.417072 5.157915 4.139851 6.688889 2.443392 0.000000 6.015193 4.521289 2.454019 4.904337 3.776827 7.413078 5.775896 2.434136 5.122581 2.794092 8.197202 4.235807 7.043383 1.398599 9.575409 7.793926 0.000000 6.306889 5.272870 1.350104 5.013367 4.212256 7.580551 6.379643 2.785657 4.822601 2.344593 8.369587 3.650243 7.774259 2.438832 9.777606 7.922341 1.430184 0.000000 4.929472 6.657044 9.809166 5.963413 6.908791 3.854152 5.479094 8.162670 6.435246 8.509916 2.457464 7.721218 5.197457 9.273131 1.413577 2.825708 10.471224 10.665305 0.000000 4.358639 5.739701 8.186553 4.952124 5.744711 3.863483 4.925282 6.758490 5.306209 7.013184 2.453940 6.348238 5.144529 7.809111 2.819849 1.412376 8.868369 8.992641 2.443977 0.000000 5.175512 6.699412 9.490444 5.995259 6.852218 4.371149 5.702402 7.976219 6.389286 8.271673 2.841109 7.540340 5.610361 9.038048 2.448626 2.451974 10.157695 10.316552 1.413220 1.414383 0.000000 2.085589 4.345893 6.498300 2.663497 3.996581 1.106477 3.407104 5.120522 2.827878 5.186279 2.173296 4.211895 4.127969 6.457016 3.087621 3.051543 7.537396 7.505830 4.341725 4.314515 4.840431 0.000000 2.106974 4.049763 7.487989 3.341182 4.285117 1.105751 2.801930 5.637637 4.107658 6.112742 2.170571 5.453613 2.896812 6.776039 2.654873 3.442628 8.029524 8.291828 4.057836 4.608999 4.858741 1.770870 0.000000 2.946477 4.534907 4.589319 2.208893 3.494719 3.071315 4.248133 4.009703 1.095224 3.472765 3.830405 2.168345 5.498766 5.434542 5.036767 3.872146 6.185980 5.785536 6.023234 5.088716 6.047988 2.355180 3.959084 0.000000 4.728361 5.322211 2.592160 3.420071 3.930844 5.373859 5.657733 3.478766 2.175540 2.168269 6.118030 1.093894 7.119993 4.639202 7.427625 5.818776 4.819869 3.938123 8.318318 6.918994 8.098412 4.812190 6.237168 2.520979 0.000000 3.429324 2.619484 7.653089 4.367472 3.966013 4.167129 2.118135 5.181318 5.782153 6.420431 4.578079 6.644352 1.100025 5.539700 5.196114 4.985604 6.929549 7.834676 6.080062 5.895783 6.395003 5.173967 3.980075 6.348153 7.718533 0.000000 2.920861 3.240499 7.952184 4.147136 4.256586 3.158598 2.169876 5.622935 5.428294 6.623505 3.842543 6.516995 1.107017 6.304180 4.258893 4.722951 7.684891 8.372727 5.387918 5.757267 6.048665 4.101258 2.577734 5.750291 7.516086 1.787857 0.000000 2.881376 3.271676 7.961923 4.125691 4.268185 3.066406 2.166626 5.642572 5.395202 6.627625 3.033675 6.499032 1.105472 6.343745 3.476459 3.548027 7.723852 8.397747 4.290203 4.342733 4.672222 4.170211 2.946877 5.697210 7.491879 1.793403 1.785369 0.000000 4.873004 2.846888 3.959805 4.187450 2.776141 6.343130 4.196024 2.179538 4.997097 3.464439 7.096349 4.685053 5.226149 1.094385 8.370207 6.839590 2.184889 3.448487 9.281244 7.924409 9.086418 6.754768 6.794256 6.079535 5.606820 4.923353 5.910149 5.963078 0.000000 4.065276 5.983968 9.413955 5.284151 6.294519 2.745852 4.663186 7.649341 5.853944 8.049016 2.180091 7.243146 4.297539 8.798751 1.097410 3.439094 10.055486 10.281592 2.176856 3.917227 3.440623 3.216201 2.416548 5.435060 7.900051 5.314004 4.071132 3.703445 8.786375 0.000000 2.674941 3.958564 6.061993 2.888721 3.673887 2.776974 3.402313 4.617823 3.275599 4.850011 2.180426 4.259921 4.193198 5.747401 3.437922 1.095718 6.787812 6.877983 3.921393 2.176342 3.442850 3.155560 3.793106 3.330905 4.951392 4.941301 4.897476 3.820953 5.982214 4.346780 0.000000 6.941586 5.240540 3.423117 5.909310 4.694434 8.370698 6.554175 3.439385 6.204364 3.887221 9.134269 5.328476 7.715664 2.177121 10.493909 8.714144 1.094461 2.189446 11.367937 9.745759 11.032424 8.554877 8.942045 7.273608 5.882107 7.466207 8.370514 8.418855 2.544725 10.970753 7.716818 0.000000 7.383475 6.360112 2.078457 6.068042 5.308100 8.630137 7.476527 3.882488 5.763897 3.322777 9.404892 4.499281 8.867291 3.434719 10.816552 8.915173 2.197030 1.096964 11.680634 9.943698 11.288365 8.504497 9.353661 6.665859 4.579516 8.905981 9.462466 9.488539 4.364671 11.333063 7.855693 2.523956 0.000000 5.878179 7.599471 10.877715 6.974261 7.921500 4.725085 6.372767 9.205718 7.448682 9.568843 3.447368 8.758188 5.921951 10.306645 2.177324 3.921228 11.526243 11.738105 1.095543 3.438672 2.179404 5.179524 4.744452 6.987745 9.337962 6.773253 5.987941 4.989882 10.277709 2.502490 5.016904 12.414945 12.758966 0.000000 5.014838 6.129332 8.150603 5.388426 6.049062 4.740223 5.513492 6.893810 5.650406 7.090655 3.443980 6.509682 5.842181 7.861411 3.915338 2.174701 8.819299 8.908080 3.437560 1.095504 2.178989 5.140005 5.569818 5.511165 7.021228 6.480338 6.573551 5.072848 8.010593 5.012707 2.501131 9.658238 9.800169 4.345569 0.000000 6.242584 7.665649 10.361512 7.021874 7.833273 5.466461 6.712438 8.909775 7.376590 9.188739 3.936479 8.471826 6.558845 9.928071 3.442307 3.444476 11.015540 11.169157 2.180401 2.181416 1.095371 5.912414 5.933492 7.023913 8.985826 7.272052 7.021830 5.567961 9.963423 4.345964 4.346952 11.864174 12.113800 2.513375 2.512263 0.000000 0.7517539 0.1623264 0.1497085 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= 229 229 230 230 230 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10694 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -857.756924271641 -857.812088439711 -0.055164168070 -857.946855861211 -0.134767421501 -857.514934887819 0.431920973392 -857.996131167471 -0.481196279652 -858.034103564342 -0.037972396871 -858.035254146075 -0.001150581733 -858.035373554759 -0.000119408684 -858.035385538559 -0.000011983800 -858.035328016892 0.000057521667 -858.035328135943 -0.000000119051 -858.035328428843 -0.000000292900 -858.035328635122 -0.000000206279 -858.035328653297 -0.000000018175 -858.035328655251 -0.000000001954 -858.035328655337 -0.000000000086 -858.035328655350 -0.000000000013 -858.035328655410 -0.000000000060 -858.035328655 18 8.542582423884e+02 -5.009705090067e+03 1.789346325064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98911114e+00 4.18017556e-01 -2.14325196e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008843318 0.000031822 0.002478252 -0.004024363 0.004600944 0.002880862 -0.002943978 -0.010267449 -0.007247200 0.001942079 0.006552006 0.002448676 -0.009240605 -0.000993627 -0.004657377 0.002010990 0.004435284 -0.010547776 0.013267591 -0.015132415 -0.005657579 -0.008640277 0.010067900 0.003175521 -0.023504135 0.012137460 -0.001844172 0.002562821 -0.013216585 -0.007131632 0.001668003 0.005504820 -0.008612861 0.024216807 -0.007552349 0.004764776 -0.005715041 0.010846554 0.007677065 -0.011584423 0.010556493 0.001864855 -0.001910407 0.002385141 -0.002137058 0.007133949 -0.003857476 0.000588749 0.012718280 -0.005417119 0.001569338 0.007293620 0.001522449 0.003703531 -0.010721102 0.003871169 0.000946314 0.003852461 -0.007958493 0.006028499 -0.007672408 -0.003388176 0.006697235 0.003319386 0.005977335 0.005305383 0.001342610 -0.005792436 0.004127259 -0.002690063 -0.004789499 -0.004030131 0.001294262 -0.000692735 0.000107243 0.002199104 -0.003578965 -0.002414393 -0.002439468 0.001849999 -0.004155124 -0.002503563 -0.001080431 -0.000807147 -0.000321833 0.000911545 0.000453335 -0.000384257 0.004537208 -0.004051074 0.003185181 -0.001049621 -0.000097477 0.003965169 0.002225534 0.002864837 -0.000053151 -0.000390292 -0.000264316 -0.004180097 0.001756485 0.000479636 0.000862084 -0.003068307 0.002463633 -0.003148546 -0.001544172 0.003030317 0.024216807 0.006424168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.037545938187 -858.040687722777 -0.003141784590 -858.040693038914 -0.000005316137 -858.040698119801 -0.000005080888 -858.040701421188 -0.000003301387 -858.040671798141 0.000029623046 -858.040672191986 -0.000000393845 -858.040671966588 0.000000225398 -858.040672280702 -0.000000314114 -858.040672283844 -0.000000003142 -858.040672284124 -0.000000000280 -858.040672284166 -0.000000000042 -858.040672284170 -0.000000000004 -858.040672284 13 8.537512620069e+02 -4.985713918919e+03 1.777629638185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15919 0.83097 0.82278 0.73470 0.98235 1.01821 1.08715 0.11822 0.16361 0.30615 1.15981 0.83024 0.88736 0.77133 0.94368 0.99782 0.96677 0.02072 0.19971 0.29769 1.15979 0.83026 0.89000 0.75901 0.92020 1.07870 0.91256 -0.05369 0.28608 0.23800 1.17428 0.81391 0.75697 0.32813 0.82862 0.90110 0.88098 -0.06045 -0.02687 0.11099 1.17427 0.81379 0.75333 0.44251 0.92610 0.84389 0.84576 0.03379 0.11413 0.22507 1.17425 0.81415 0.72788 0.72108 0.80397 0.95618 0.90108 0.10833 0.20928 0.14289 1.17443 0.81412 0.77715 0.28134 0.89129 0.83796 0.80661 0.02318 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0.75650 0.52602 0.91284 0.82110 0.86794 -0.03632 0.20957 0.17752 1.17442 0.81417 0.75607 0.53482 0.92385 0.81625 0.86163 0.06013 0.16200 0.13708 0.51061 0.24922 0.51240 0.25002 0.51413 0.24903 0.51147 0.23080 0.50514 0.22505 0.50650 0.26609 0.50545 0.24382 0.51246 0.20980 0.51591 0.25375 0.51414 0.23003 0.51406 0.25931 0.51685 0.24622 0.51577 0.25398 0.51539 0.25187 0.51544 0.25124 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.223324 -0.075141 -0.020915 0.292337 -0.172630 -0.559089 0.198209 0.368619 -0.354414 -0.091793 0.481737 -0.328017 -0.777322 -0.336988 -0.427847 -0.372553 -0.185576 -0.378767 -0.216459 -0.223708 -0.240416 0.240163 0.237581 0.236835 0.257728 0.269811 0.227413 0.250725 0.277738 0.230345 0.255828 0.226634 0.236937 0.230246 0.232745 0.233330 0.00000 -1.96718288e+00 4.50225435e-01 -2.07071307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0001 1.1444 -0.5263 5.1563 -109.3967 -123.5005 -118.5287 2.1403 7.6882 -4.0162 7.7453 -6.3585 -1.3868 2.1403 7.6882 -4.0162 -27.7252 8.6107 6.9855 -25.6034 32.4762 50.3584 -14.3906 -9.2759 4.3367 18.1899 -6966.8632 -1405.5167 -721.3416 220.7889 251.2362 109.1326 -45.7457 89.5404 -57.0787 -1637.9841 -1409.3174 -320.7049 -113.0516 24.7897 72.7372 0 -858.0406723 7.278E-9 2.468E-4 5.7584197,-4.7273844,-1.0310353,1.5912394,5.7160014,-2.9859809 C01 [X(C18H15N3)] -1.9671829 0.4502254 -0.2070713 @ 0.000017292 -0.000570212 -0.000681997 -0.000323151 -0.000797890 -0.000018322 0.000282181 -0.000063710 0.000095708 -0.000414150 0.000147885 0.000503220 0.000036405 0.000675874 -0.000048626 -0.000002421 0.000146173 0.000049141 0.000574540 0.000804995 0.000565054 -0.000103243 -0.000498846 -0.000461266 0.000228394 -0.000148339 0.000002139 -0.000095310 0.000416798 0.000173286 0.000371923 -0.000053853 -0.000200578 -0.000101192 -0.000128611 -0.000112941 0.000107172 -0.000249751 -0.000261720 0.000203123 0.000214308 0.000241210 -0.000215947 -0.000020305 0.000142899 -0.000004090 0.000143055 -0.000119181 0.000025217 0.000332738 0.000227364 -0.000335441 -0.000535980 -0.000472157 0.000046466 0.000230181 -0.000249874 -0.000107793 -0.000108269 0.000172779 0.000117012 -0.000113618 0.000163550 -0.000036390 0.000059073 0.000120255 -0.000070077 -0.000132908 0.000153044 -0.000248282 0.000037996 -0.000082929 0.000167714 0.000010990 0.000048055 -0.000002427 0.000062403 0.000055173 -0.000083450 0.000042382 -0.000076526 -0.000088728 0.000015266 0.000063595 -0.000106252 0.000041675 -0.000023184 -0.000034904 0.000084866 -0.000178413 0.000118516 -0.000066099 0.000008025 0.000137767 -0.000001051 0.000036273 0.000044540 0.000103088 0.000085106 -0.000092453 0.000011980 -0.000028208 0.000067608 -0.000063352 0.000055420 -0.000080170 -0.000028929 0.000054624 258.21269999999987 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000282388 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27080.inp" -scrdir="/scratch/" chk=000282388-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282388 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000847 0.000246 0.104152 0.028825 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.108483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.2923020059 240 564 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286404 0.000000 5.580587 5.034034 0.000000 1.406244 2.326905 4.199715 0.000000 2.247695 1.409040 3.752990 1.422447 0.000000 1.470290 3.700895 6.713936 2.567737 3.683451 0.000000 1.408410 1.349718 5.933096 2.262919 2.192517 2.571402 0.000000 3.610532 2.565984 2.484558 2.473787 1.430895 4.983890 3.596442 0.000000 2.584364 3.681664 3.715269 1.423363 2.498891 3.232514 3.668558 2.914505 0.000000 4.191479 3.820451 1.389305 2.812103 2.461143 5.341407 4.600769 1.451819 2.479875 0.000000 2.521000 4.475648 7.507453 3.528213 4.553896 1.530736 3.339855 5.820510 4.091934 6.167717 0.000000 3.776245 4.228404 2.421571 2.409541 2.838036 4.606092 4.605696 2.511848 1.396012 1.441862 5.416279 0.000000 2.553420 2.526899 7.405103 3.702163 3.652371 3.099848 1.497188 5.014238 5.064896 6.088412 3.563837 6.083679 0.000000 4.770897 3.129914 2.865499 3.809257 2.527915 6.211010 4.407662 1.426696 4.339514 2.471836 7.002585 3.797757 5.647613 0.000000 3.756083 5.648737 8.911421 4.883188 5.886470 2.548866 4.399413 7.196538 5.423351 7.567699 1.416152 6.775099 4.199136 8.348313 0.000000 2.973045 4.537488 7.088356 3.582874 4.468054 2.567448 3.693129 5.557143 4.021758 5.836757 1.417072 5.157915 4.139851 6.688889 2.443392 0.000000 6.015194 4.521289 2.454019 4.904337 3.776826 7.413078 5.775896 2.434135 5.122581 2.794092 8.197202 4.235806 7.043383 1.398599 9.575409 7.793925 0.000000 6.306890 5.272870 1.350103 5.013367 4.212256 7.580552 6.379644 2.785657 4.822601 2.344593 8.369587 3.650243 7.774260 2.438833 9.777606 7.922341 1.430184 0.000000 4.929472 6.657044 9.809166 5.963413 6.908791 3.854151 5.479094 8.162670 6.435246 8.509916 2.457464 7.721218 5.197457 9.273132 1.413577 2.825708 10.471224 10.665305 0.000000 4.358640 5.739702 8.186553 4.952125 5.744712 3.863484 4.925283 6.758491 5.306209 7.013185 2.453940 6.348238 5.144530 7.809112 2.819848 1.412376 8.868370 8.992641 2.443977 0.000000 5.175511 6.699413 9.490443 5.995259 6.852218 4.371148 5.702401 7.976219 6.389286 8.271673 2.841109 7.540340 5.610361 9.038048 2.448625 2.451974 10.157695 10.316552 1.413220 1.414383 0.000000 2.085589 4.345894 6.498301 2.663498 3.996581 1.106478 3.407104 5.120522 2.827878 5.186280 2.173296 4.211896 4.127970 6.457016 3.087621 3.051543 7.537396 7.505831 4.341725 4.314515 4.840431 0.000000 2.106973 4.049763 7.487990 3.341182 4.285118 1.105750 2.801930 5.637637 4.107658 6.112742 2.170571 5.453614 2.896812 6.776040 2.654872 3.442628 8.029524 8.291828 4.057836 4.608999 4.858740 1.770870 0.000000 2.946478 4.534908 4.589318 2.208894 3.494719 3.071316 4.248132 4.009703 1.095224 3.472765 3.830406 2.168345 5.498767 5.434542 5.036768 3.872146 6.185980 5.785536 6.023234 5.088716 6.047988 2.355181 3.959084 0.000000 4.728362 5.322212 2.592160 3.420071 3.930845 5.373860 5.657734 3.478766 2.175541 2.168269 6.118031 1.093895 7.119994 4.639202 7.427626 5.818777 4.819870 3.938123 8.318318 6.918995 8.098412 4.812191 6.237169 2.520979 0.000000 3.429324 2.619484 7.653089 4.367472 3.966014 4.167130 2.118135 5.181318 5.782153 6.420432 4.578079 6.644352 1.100026 5.539701 5.196114 4.985604 6.929549 7.834677 6.080062 5.895784 6.395003 5.173968 3.980075 6.348153 7.718534 0.000000 2.920860 3.240499 7.952184 4.147136 4.256586 3.158597 2.169876 5.622935 5.428293 6.623506 3.842542 6.516995 1.107017 6.304180 4.258893 4.722951 7.684891 8.372728 5.387918 5.757267 6.048664 4.101258 2.577733 5.750291 7.516086 1.787858 0.000000 2.881375 3.271676 7.961922 4.125691 4.268185 3.066406 2.166626 5.642572 5.395202 6.627625 3.033674 6.499032 1.105472 6.343745 3.476460 3.548027 7.723852 8.397747 4.290204 4.342734 4.672223 4.170211 2.946877 5.697210 7.491879 1.793402 1.785368 0.000000 4.873005 2.846888 3.959805 4.187449 2.776141 6.343131 4.196025 2.179538 4.997097 3.464440 7.096349 4.685053 5.226149 1.094385 8.370207 6.839590 2.184888 3.448488 9.281244 7.924410 9.086418 6.754768 6.794257 6.079535 5.606820 4.923353 5.910150 5.963078 0.000000 4.065276 5.983968 9.413956 5.284152 6.294520 2.745852 4.663186 7.649341 5.853945 8.049017 2.180091 7.243147 4.297539 8.798751 1.097410 3.439094 10.055487 10.281593 2.176855 3.917227 3.440623 3.216201 2.416548 5.435061 7.900052 5.314005 4.071131 3.703446 8.786376 0.000000 2.674941 3.958565 6.061993 2.888721 3.673887 2.776975 3.402312 4.617823 3.275600 4.850011 2.180427 4.259922 4.193198 5.747402 3.437922 1.095718 6.787812 6.877983 3.921394 2.176342 3.442850 3.155561 3.793106 3.330905 4.951393 4.941301 4.897475 3.820953 5.982214 4.346780 0.000000 6.941587 5.240539 3.423117 5.909309 4.694434 8.370698 6.554175 3.439385 6.204363 3.887221 9.134269 5.328476 7.715664 2.177120 10.493909 8.714144 1.094461 2.189446 11.367937 9.745760 11.032424 8.554878 8.942045 7.273608 5.882107 7.466207 8.370514 8.418854 2.544725 10.970754 7.716818 0.000000 7.383476 6.360112 2.078458 6.068041 5.308100 8.630138 7.476527 3.882488 5.763897 3.322777 9.404893 4.499281 8.867291 3.434719 10.816552 8.915174 2.197030 1.096964 11.680635 9.943699 11.288365 8.504497 9.353661 6.665859 4.579516 8.905982 9.462467 9.488539 4.364671 11.333064 7.855694 2.523956 0.000000 5.878180 7.599471 10.877716 6.974262 7.921500 4.725085 6.372767 9.205718 7.448683 9.568844 3.447369 8.758189 5.921951 10.306646 2.177324 3.921229 11.526244 11.738105 1.095543 3.438672 2.179404 5.179524 4.744452 6.987745 9.337963 6.773253 5.987941 4.989883 10.277710 2.502490 5.016904 12.414945 12.758967 0.000000 5.014839 6.129333 8.150603 5.388427 6.049062 4.740224 5.513492 6.893810 5.650407 7.090656 3.443980 6.509683 5.842181 7.861412 3.915338 2.174701 8.819299 8.908081 3.437560 1.095504 2.178989 5.140006 5.569818 5.511165 7.021229 6.480338 6.573550 5.072849 8.010594 5.012707 2.501131 9.658238 9.800170 4.345569 0.000000 6.242584 7.665649 10.361512 7.021875 7.833273 5.466461 6.712437 8.909775 7.376590 9.188739 3.936479 8.471826 6.558845 9.928071 3.442307 3.444476 11.015540 11.169157 2.180401 2.181415 1.095371 5.912414 5.933491 7.023913 8.985827 7.272052 7.021829 5.567961 9.963423 4.345964 4.346952 11.864174 12.113800 2.513375 2.512262 0.000000 C18H15N3 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 0 258.21269999999987 AuxInfo=1/0/N:13,21,19,20,17,15,16,14,12,9,18,6,7,11,8,10,4,5,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:36NN2N2C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s2;s5;s4;s3s8;s6;s9s10;s7;s8;s11;s11;s14;s3s17;s15;s16;s19s20;s6;s6;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7517538 0.1623264 0.1497085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10694 LenP2D= 34677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.19D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -857.777155384926 -857.826993388656 -0.049838003730 -857.956241901445 -0.129248512789 -857.561325329282 0.394916572163 -858.005394731598 -0.444069402316 -858.039560758740 -0.034166027142 -858.040523622975 -0.000962864235 -858.040646361330 -0.000122738355 -858.040656217065 -0.000009855736 -858.040615518523 0.000040698542 -858.040615314539 0.000000203984 -858.040615919437 -0.000000604898 -858.040616023626 -0.000000104190 -858.040616043041 -0.000000019414 -858.040616045285 -0.000000002245 -858.040616045395 -0.000000000110 -858.040616045426 -0.000000000031 -858.040616045 17 8.537515488717e+02 -4.985714274672e+03 1.777629807749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207069. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 7.55D+02 1.45D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.41D+02 1.91D+00. 108 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.15D-01 6.91D-02. 108 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.68D-04 1.74D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.41D-07 3.65D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.77D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.51D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.748 -21.504 179.739 25.772 5.948 145.975 599.166 -57.923 378.234 80.093 28.462 292.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3173.400S 2018-04-24T22:57:30.000+02:00 -14.06320 -13.99021 -13.98877 -9.97118 -9.96589 -9.94604 -9.93672 -9.93333 -9.92843 -9.92840 -9.92122 -9.92044 -9.91993 -9.91984 -9.91899 -9.91850 -9.91749 -9.91277 -9.90870 -9.90766 -9.90568 -0.94399 -0.85654 -0.82784 -0.78918 -0.76759 -0.72837 -0.71526 -0.69936 -0.68790 -0.67799 -0.65146 -0.63680 -0.58401 -0.56998 -0.56209 -0.55089 -0.53879 -0.51546 -0.49447 -0.47884 -0.47135 -0.44978 -0.43664 -0.43023 -0.42389 -0.41296 -0.41179 -0.39568 -0.38619 -0.38381 -0.38139 -0.37508 -0.36970 -0.36525 -0.36052 -0.35317 -0.34387 -0.33339 -0.32948 -0.32012 -0.31489 -0.31199 -0.28605 -0.27231 -0.24879 -0.23995 -0.23664 -0.22023 -0.20901 -0.19576 -0.19274 -0.07595 -0.05318 -0.05245 -0.04645 -0.02225 0.01256 0.05065 0.06492 0.07015 0.08100 0.08446 0.09933 0.11196 0.11387 0.11965 0.12231 0.12495 0.13202 0.13513 0.13753 0.13999 0.14366 0.14528 0.16034 0.16184 0.17217 0.17682 0.18522 0.19168 0.19819 0.20279 0.20734 0.21673 0.21930 0.22810 0.24003 0.24670 0.25190 0.25681 0.26132 0.26916 0.27261 0.27767 0.28209 0.28710 0.29495 0.29950 0.30647 0.31756 0.32243 0.32582 0.33489 0.33907 0.34002 0.34201 0.34572 0.35164 0.35727 0.36324 0.37014 0.37416 0.37691 0.38527 0.38618 0.38995 0.39175 0.39805 0.40556 0.40688 0.40877 0.41570 0.41820 0.42376 0.43677 0.44425 0.45062 0.45462 0.46172 0.47469 0.48925 0.49481 0.50117 0.50719 0.51796 0.52029 0.55446 0.56505 0.57020 0.57373 0.59673 0.60184 0.60710 0.61722 0.62662 0.63173 0.64321 0.65004 0.66362 0.67079 0.67765 0.68448 0.69612 0.69960 0.70523 0.73809 0.75576 0.78469 0.82300 0.83657 0.86824 0.87326 0.89789 0.90390 0.91518 0.92655 0.93957 0.94570 0.95901 0.96939 0.97456 1.00446 1.00742 1.01617 1.03748 1.04923 1.06500 1.10193 1.11265 1.12731 1.13422 1.15029 1.15430 1.16483 1.17668 1.20823 1.23374 1.24997 1.26416 1.29019 1.33657 1.36455 1.38713 1.43685 1.46911 1.47687 1.51623 1.56773 22.28636 22.31555 22.45647 22.48126 22.52084 22.54376 22.55730 22.58616 22.60371 22.61929 22.63110 22.64587 22.66285 22.67168 22.72642 22.74452 22.76476 22.79938 31.51331 31.56234 31.57479 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.223294 -0.075122 -0.020947 0.292573 -0.172753 -0.559012 0.198136 0.368445 -0.354574 -0.091587 0.481732 -0.328040 -0.777258 -0.336963 -0.427817 -0.372500 -0.185544 -0.378778 -0.216449 -0.223699 -0.240427 0.240121 0.237565 0.236831 0.257718 0.269798 0.227412 0.250721 0.277732 0.230345 0.255770 0.226624 0.236943 0.230248 0.232720 0.233328 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 N N N C C C C C C C C C C C C C C C C C C -0.223294 -0.075122 -0.020947 0.292573 -0.172753 -0.081325 0.198136 0.368445 -0.117743 -0.091587 0.481732 -0.070322 -0.029326 -0.059231 -0.197472 -0.116731 0.041080 -0.141835 0.013799 0.009021 -0.007098 0.00000 -1.97742541e+00 3.43652549e-01 -2.94617544e-01 3.29748496e+02 -2.15040616e+01 1.79738829e+02 2.57717843e+01 5.94782979e+00 1.45974635e+02 -15.0232 -8.6588 -4.4557 -0.0009 -0.0007 -0.0005 9.8062 19.2518 36.0226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.3080 18.8169 36.0114 95.8575 102.7988 131.7780 158.0429 175.3054 192.2405 220.2256 243.9671 289.7584 299.6179 342.1417 382.6308 401.5921 411.2867 427.2041 458.1000 507.5229 522.1924 552.9776 568.3117 577.1242 591.9390 614.4443 642.5515 655.2223 700.6815 717.2959 721.5014 743.7508 759.5793 784.2913 797.4926 823.8930 825.1370 838.8512 853.9022 874.3957 908.5205 941.0126 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