Gaussian 09 GINC-KIMIK2033 CBGUSER 000231933 EM64L-G09RevD.01 20-Dec-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 242.16539999999986 0 1 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30155.inp" -scrdir="/scratch/" chk=000231933.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 000231933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 9 11 13 5 7 8 36 6 20 21 9 11 14 22 23 15 24 25 10 12 16 13 13 17 26 27 28 29 30 31 18 32 19 33 19 34 35 1.256 1.2183 1.2066 1.5443 1.5261 1.5235 1.1173 1.4868 1.1154 1.1148 1.4124 1.4283 1.5195 1.1138 1.1142 1.5206 1.1174 1.1123 1.4964 1.4065 1.3981 1.557 1.4964 1.3983 1.1038 1.1003 1.0972 1.0979 1.1014 1.1 1.4002 1.093 1.4004 1.0927 1.3971 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 5 5 5 7 7 8 4 4 4 6 6 20 5 5 9 4 4 4 14 14 22 4 4 4 15 15 24 1 1 6 9 9 12 2 2 6 10 10 13 3 3 11 7 7 7 26 26 27 8 8 8 29 29 30 10 10 18 12 12 19 16 16 19 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 36 8 36 36 6 20 21 20 21 21 9 11 11 14 22 23 22 23 23 15 24 25 24 25 25 6 10 10 12 16 16 6 13 13 13 17 17 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 19 34 34 18 35 35 112.173 110.4789 105.2385 110.8505 109.1912 108.6984 110.4231 110.4008 107.4966 110.8635 109.9885 107.5679 119.7803 116.7123 123.3692 110.9897 108.9861 109.3529 109.9522 110.3342 107.1355 110.9706 108.4255 110.0306 109.6081 111.2409 106.4221 122.1343 118.9888 118.875 119.8748 120.1747 119.9474 125.4774 118.6072 115.8948 119.9669 119.9838 120.0287 121.5547 122.2799 116.1407 111.7175 112.7954 111.1233 106.2109 107.1014 107.5672 112.9465 112.2142 110.7017 107.2532 106.8796 106.4782 119.899 119.1905 120.9103 119.8879 119.4442 120.6671 120.1574 119.7797 120.0628 120.1183 119.7656 120.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 7 7 7 8 8 8 36 36 36 5 5 5 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 4 4 20 20 21 21 5 5 11 11 5 5 9 9 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 6 6 9 9 16 16 9 9 12 12 2 2 6 6 10 10 17 17 10 10 13 13 10 10 32 32 12 12 33 33 16 16 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 6 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 9 11 9 11 9 11 1 10 1 10 2 13 2 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 16 12 16 13 17 13 17 18 32 18 32 3 12 3 12 3 11 3 11 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -80.9374 42.0153 159.0736 154.8346 -82.2127 34.8456 37.6781 160.6308 -82.3109 79.6573 -159.1099 -42.2965 -156.3215 -35.0887 81.7247 -36.5986 84.6342 -158.5524 -159.9664 -39.5356 76.481 75.0501 -164.5191 -48.5025 -44.9674 75.4634 -168.52 -44.4941 139.6372 -167.1767 16.9546 73.9839 -101.8847 16.3374 -164.1738 -168.0821 11.4067 2.5115 -175.8033 -173.1946 8.4906 -68.627 50.9344 171.8212 170.7097 -69.7288 51.158 52.7526 172.314 -66.7992 -63.0444 58.3417 177.1493 177.2285 -61.3854 57.4222 59.8118 -178.8021 -59.9946 164.6276 -16.0178 -14.8776 164.477 -2.5836 179.0674 178.0603 -0.2887 -178.5981 1.5515 0.7561 -179.0943 -25.0873 156.6796 153.3496 -24.8835 -156.1099 22.1092 22.2382 -159.5427 -0.4465 179.2343 -178.7944 0.8864 -0.4899 179.6409 179.3579 -0.5114 0.7148 -179.5616 -178.9621 0.7616 -0.2471 -179.9697 179.6219 -0.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 56395 LenC2= 9934 LenP2D= 32436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00146 0.00298 0.00398 0.00470 0.00505 0.00966 0.01426 0.01551 0.01668 0.01758 0.02071 0.02096 0.02098 0.02103 0.02108 0.02114 0.02562 0.03249 0.03449 0.03556 0.03676 0.03981 0.04523 0.04679 0.04818 0.05021 0.05384 0.05417 0.05599 0.05794 0.05830 0.06694 0.08366 0.08459 0.08934 0.09574 0.12220 0.12342 0.14260 0.15139 0.15795 0.15962 0.15994 0.16000 0.16000 0.16001 0.16015 0.16069 0.16168 0.17300 0.18664 0.19704 0.22000 0.22582 0.22866 0.23767 0.24501 0.24670 0.24894 0.24985 0.25029 0.25213 0.26002 0.27102 0.28565 0.30075 0.30375 0.30571 0.31316 0.31845 0.31924 0.32076 0.32111 0.32198 0.32331 0.32483 0.33152 0.33354 0.33517 0.33618 0.33688 0.33918 0.34013 0.34463 0.34495 0.34889 0.34891 0.34973 0.38756 0.38897 0.41703 0.42068 0.45003 0.45687 0.45737 0.46631 0.52548 0.65551 0.88042 0.99676 1.62751 RFO step: Lambda=-1.63726670D-07. 1 2 0.00110174 0.00000094 0.00000060 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D95 2.54074 2.42397 2.38663 2.89775 2.86364 2.86353 2.26355 2.87305 2.08848 2.09230 2.66748 2.73186 2.90434 2.08489 2.09508 2.90428 2.08696 2.09395 2.80793 2.69417 2.67269 2.92757 2.83034 2.67546 2.08277 2.08507 2.08730 2.08455 2.08767 2.08676 2.66875 2.06705 2.66620 2.06943 2.67678 2.07031 2.06973 1.95859 1.93796 1.74746 1.96302 1.93427 1.91100 1.95052 1.92827 1.87459 1.92712 1.92486 1.85544 2.11380 2.02539 2.14332 1.98196 1.86783 1.88032 1.90924 1.93353 1.88765 1.98350 1.85062 1.89371 1.90875 1.94176 1.88075 2.12015 2.05835 2.10460 2.09961 2.09453 2.08904 2.13785 2.08942 2.05592 2.10548 2.09024 2.08746 2.10032 2.12593 2.05693 1.96098 1.94222 1.89785 1.89105 1.88253 1.88691 1.97070 1.93950 1.90095 1.89766 1.87211 1.87962 2.09722 2.06378 2.12219 2.10022 2.06184 2.12112 2.09850 2.09185 2.09284 2.09114 2.09612 2.09592 -1.67824 0.47492 2.49159 2.39128 -1.73875 0.27792 0.37397 2.52713 -1.73938 1.01296 3.12156 -1.13524 -3.07010 -0.96150 1.06489 -0.92448 1.18412 -3.07268 -2.99989 -0.90270 1.11349 1.07207 -3.11393 -1.09774 -1.08655 1.01063 3.02682 -0.39007 2.78983 -2.54388 0.63602 1.69385 -1.40944 0.08473 -3.07141 -3.09781 0.02924 -0.04610 3.09322 3.13451 -0.00936 -1.10669 1.01741 3.09393 3.09135 -1.06774 1.00878 1.01202 3.13612 -1.07055 -1.23178 0.90589 2.97375 2.98741 -1.15811 0.90974 0.91185 3.04952 -1.16581 3.10657 -0.03667 -0.02098 3.11896 -0.00689 3.13840 3.13635 -0.00155 -3.13637 0.00322 0.00357 -3.14002 -0.01878 3.12156 3.12502 -0.01783 -3.11726 0.02560 0.02064 -3.11968 -0.00130 3.13918 -3.13924 0.00125 -0.00276 3.13852 3.14090 -0.00100 0.00213 -3.14059 -3.13832 0.00214 -0.00010 -3.14056 -3.14139 0.00134 0.00004 0.00002 0.00008 0.00000 -0.00007 0.00002 0.00008 0.00004 0.00000 0.00000 0.00005 0.00007 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00008 0.00001 -0.00004 -0.00007 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00010 0.00001 0.00004 0.00005 0.00002 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00010 0.00002 -0.00044 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00005 0.00006 -0.00011 0.00000 0.00007 -0.00009 -0.00009 0.00003 0.00008 -0.00014 0.00013 0.00003 0.00006 -0.00006 -0.00002 -0.00002 0.00001 0.00003 0.00007 -0.00008 -0.00004 0.00001 0.00001 0.00003 -0.00004 0.00007 -0.00004 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00007 0.00000 -0.00011 0.00006 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00000 0.00004 0.00000 0.00001 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0.00073 0.00049 0.00102 0.00079 0.00009 0.00008 0.00034 0.00033 0.00020 0.00019 -0.00004 -0.00006 0.00075 0.00066 0.00078 0.00095 0.00086 0.00097 0.00070 0.00061 0.00072 0.00113 0.00112 0.00119 0.00104 0.00103 0.00111 0.00125 0.00124 0.00131 -0.00016 -0.00017 -0.00016 -0.00016 -0.00029 -0.00024 -0.00029 -0.00024 0.00022 0.00016 0.00021 0.00016 -0.00029 -0.00038 -0.00027 -0.00037 0.00044 0.00054 0.00039 0.00049 0.00006 -0.00002 0.00011 0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00014 0.00020 0.00022 0.00028 -0.00016 -0.00023 -0.00017 -0.00023 0.00009 0.00000 0.00007 -0.00013 -0.00012 0.00005 0.00059 0.00004 0.00002 -0.00001 0.00009 0.00014 0.00009 0.00003 -0.00007 -0.00002 0.00000 -0.00001 0.00007 0.00007 0.00006 0.00010 0.00001 0.00004 -0.00003 0.00000 0.00005 0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00011 0.00001 -0.00011 0.00021 -0.00020 0.00018 0.00011 0.00017 0.00004 -0.00029 0.00001 -0.00005 -0.00001 0.00016 -0.00012 -0.00034 -0.00011 0.00012 0.00015 0.00007 0.00012 0.00029 -0.00011 0.00006 -0.00001 -0.00021 -0.00002 0.00010 -0.00016 0.00005 0.00003 -0.00002 -0.00002 0.00009 -0.00013 0.00004 -0.00006 0.00000 0.00006 -0.00008 0.00004 0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00007 0.00002 -0.00009 0.00012 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00030 0.00013 0.00019 0.00010 -0.00006 0.00000 -0.00005 -0.00021 -0.00015 -0.00021 -0.00031 -0.00017 -0.00012 -0.00022 -0.00008 0.00010 0.00001 0.00015 -0.00178 -0.00170 -0.00176 -0.00180 -0.00172 -0.00178 -0.00181 -0.00173 -0.00179 0.00018 -0.00050 0.00009 -0.00059 0.00031 -0.00037 0.00056 0.00030 0.00130 0.00104 -0.00015 -0.00007 -0.00085 -0.00077 0.00082 0.00086 0.00088 0.00107 0.00111 0.00113 0.00079 0.00082 0.00085 0.00177 0.00178 0.00188 0.00173 0.00175 0.00185 0.00190 0.00191 0.00201 -0.00058 -0.00065 -0.00033 -0.00040 -0.00060 -0.00040 -0.00053 -0.00033 0.00039 0.00033 0.00031 0.00026 0.00015 -0.00008 0.00007 -0.00016 0.00059 0.00083 0.00040 0.00063 0.00008 -0.00005 0.00028 0.00015 -0.00005 -0.00006 0.00001 0.00000 0.00019 0.00024 0.00032 0.00037 -0.00021 -0.00026 -0.00019 -0.00025 2.54083 2.42397 2.38670 2.89762 2.86352 2.86358 2.26414 2.87310 2.08850 2.09229 2.66757 2.73200 2.90443 2.08492 2.09501 2.90426 2.08696 2.09394 2.80800 2.69424 2.67274 2.92767 2.83035 2.67551 2.08274 2.08508 2.08736 2.08457 2.08764 2.08679 2.66879 2.06704 2.66624 2.06942 2.67680 2.07032 2.06973 1.95848 1.93797 1.74734 1.96322 1.93407 1.91118 1.95063 1.92844 1.87463 1.92683 1.92487 1.85539 2.11379 2.02555 2.14319 1.98162 1.86772 1.88043 1.90940 1.93360 1.88777 1.98379 1.85051 1.89377 1.90874 1.94155 1.88072 2.12025 2.05819 2.10465 2.09964 2.09452 2.08903 2.13794 2.08930 2.05595 2.10542 2.09024 2.08752 2.10024 2.12598 2.05697 1.96102 1.94221 1.89786 1.89107 1.88246 1.88694 1.97061 1.93962 1.90092 1.89765 1.87207 1.87966 2.09722 2.06379 2.12217 2.10023 2.06188 2.12108 2.09851 2.09184 2.09284 2.09114 2.09612 2.09593 -1.67794 0.47505 2.49178 2.39138 -1.73881 0.27792 0.37393 2.52692 -1.73953 1.01274 3.12126 -1.13540 -3.07023 -0.96171 1.06481 -0.92438 1.18413 -3.07253 -3.00167 -0.90439 1.11173 1.07027 -3.11565 -1.09952 -1.08837 1.00891 3.02503 -0.38989 2.78933 -2.54379 0.63542 1.69416 -1.40981 0.08529 -3.07110 -3.09651 0.03028 -0.04625 3.09315 3.13366 -0.01012 -1.10587 1.01827 3.09481 3.09242 -1.06663 1.00991 1.01280 3.13694 -1.06970 -1.23001 0.90767 2.97563 2.98913 -1.15637 0.91159 0.91375 3.05143 -1.16379 3.10599 -0.03733 -0.02131 3.11855 -0.00749 3.13799 3.13582 -0.00188 -3.13599 0.00355 0.00389 -3.13976 -0.01863 3.12148 3.12509 -0.01799 -3.11667 0.02643 0.02104 -3.11905 -0.00122 3.13914 -3.13897 0.00139 -0.00281 3.13847 3.14091 -0.00100 0.00232 -3.14036 -3.13800 0.00251 -0.00031 -3.14082 -3.14158 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000022 0.006332 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.789833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 9 11 13 5 7 8 36 6 20 21 9 11 14 22 23 15 24 25 10 12 16 13 13 17 26 27 28 29 30 31 18 32 19 33 19 34 35 1.3445 1.2827 1.2629 1.5334 1.5154 1.5153 1.1978 1.5204 1.1052 1.1072 1.4116 1.4456 1.5369 1.1033 1.1087 1.5369 1.1044 1.1081 1.4859 1.4257 1.4143 1.5492 1.4978 1.4158 1.1022 1.1034 1.1046 1.1031 1.1047 1.1043 1.4122 1.0938 1.4109 1.0951 1.4165 1.0956 1.0953 -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 = 0.0|-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 A61 A62 A63 A64 A65 A66 5 5 5 7 7 8 4 4 4 6 6 20 5 5 9 4 4 4 14 14 22 4 4 4 15 15 24 1 1 6 9 9 12 2 2 6 10 10 13 3 3 11 7 7 7 26 26 27 8 8 8 29 29 30 10 10 18 12 12 19 16 16 19 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 36 8 36 36 6 20 21 20 21 21 9 11 11 14 22 23 22 23 23 15 24 25 24 25 25 6 10 10 12 16 16 6 13 13 13 17 17 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 19 34 34 18 35 35 112.2191 111.037 100.1218 112.4727 110.8256 109.4922 111.7568 110.4815 107.4059 110.4158 110.2863 106.3088 121.1119 116.0465 122.8031 113.558 107.0188 107.7342 109.3915 110.7832 108.1544 113.6462 106.0327 108.5017 109.3634 111.2548 107.7588 121.4756 117.9349 120.5845 120.2988 120.0078 119.6934 122.4896 119.715 117.7953 120.6351 119.7622 119.6024 120.3393 121.807 117.8536 112.3561 111.2813 108.7388 108.3494 107.8612 108.1122 112.9126 111.1249 108.9162 108.7277 107.264 107.6944 120.1617 118.2457 121.5924 120.3337 118.135 121.5313 120.235 119.8542 119.9108 119.8137 120.0989 120.0873 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 8 8 8 36 36 36 5 5 5 8 8 8 36 36 36 5 5 5 7 7 7 36 36 36 4 4 20 20 21 21 5 5 11 11 5 5 9 9 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 6 6 9 9 16 16 9 9 12 12 2 2 6 6 10 10 17 17 10 10 13 13 10 10 32 32 12 12 33 33 16 16 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 6 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 9 11 9 11 9 11 1 10 1 10 2 13 2 13 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 16 12 16 13 17 13 17 18 32 18 32 3 12 3 12 3 11 3 11 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -96.1561 27.2109 142.7574 137.0102 -99.6228 15.9237 21.4271 144.7941 -99.6593 58.0381 178.8525 -65.0442 -175.904 -55.0897 61.0137 -52.9691 67.8453 -176.0514 -171.8808 -51.7208 63.7982 61.425 -178.4149 -62.896 -62.2549 57.9051 173.4241 -22.3495 159.8453 -145.7537 36.4411 97.0505 -80.7547 4.8548 -175.9786 -177.4913 1.6753 -2.6414 177.2282 179.5942 -0.5361 -63.4086 58.2934 177.2692 177.1211 -61.1769 57.7988 57.9843 179.6863 -61.338 -70.5756 51.9036 170.3832 171.1657 -66.355 52.1245 52.2453 174.7245 -66.7959 177.9935 -2.1013 -1.2021 178.7031 -0.3948 179.8168 179.6997 -0.0887 -179.701 0.1844 0.2048 -179.9098 -1.0761 178.8521 179.0505 -1.0213 -178.606 1.4669 1.1827 -178.7443 -0.0747 179.862 -179.8653 0.0715 -0.1583 179.8241 179.9603 -0.0574 0.1221 -179.9428 -179.8124 0.1226 -0.0058 -179.9409 -179.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 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0.81157 0.87262 0.15556 0.16254 0.02993 0.50189 0.21341 0.50804 0.24968 0.51203 0.27134 0.50871 0.24108 0.50750 0.25132 0.51011 0.24976 0.50611 0.22196 0.50832 0.25071 0.51060 0.25557 0.51317 0.26449 0.50854 0.24515 0.50831 0.24863 0.51292 0.20538 0.51328 0.20941 0.51906 0.24587 0.51871 0.24580 0.42606 0.17863 6.0635 -4.2538 6.1741 9.6426 -73.9895 -110.5107 -133.7189 -9.5114 5.6206 7.5107 32.0835 -4.4377 -27.6458 -9.5114 5.6206 7.5107 -10.2625 -13.2872 162.2491 19.0625 -16.3449 54.8817 -29.7990 -24.8485 48.1690 -2.4197 -3957.5681 -1148.8071 -1770.1690 372.8699 -192.6265 526.2928 344.7470 -180.7415 385.8724 -860.0423 -972.2795 -492.1651 44.5149 -59.9988 191.9162 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 0 242.16539999999986 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796798 0.000000 5.544369 2.823146 0.000000 2.494297 4.280885 6.200532 0.000000 2.905149 2.817140 4.958179 1.533424 0.000000 2.404597 2.393181 3.714541 2.528077 1.520354 0.000000 3.401652 4.808377 6.746886 1.515373 2.530843 3.393474 0.000000 3.442238 5.288627 7.384448 1.515316 2.513125 3.726971 2.519525 0.000000 1.344501 3.681307 4.201226 2.871739 2.553785 1.411570 3.755243 4.035254 0.000000 2.426388 4.234280 3.693331 4.349004 3.920952 2.516903 5.106378 5.500750 1.485893 0.000000 3.737191 1.282710 2.443703 3.821756 2.516252 1.445638 4.482285 4.974012 2.508670 2.951705 0.000000 3.726411 3.777115 2.415006 5.234825 4.442462 2.923543 5.917921 6.439910 2.525474 1.425695 2.609880 0.000000 4.281834 2.452635 1.262950 5.074511 3.940099 2.564881 5.702399 6.277805 2.938567 2.540092 1.549206 1.497751 0.000000 3.491732 4.541378 6.037923 2.553455 3.037107 3.274110 1.536909 3.901112 3.536810 4.594239 4.107096 5.246359 5.069809 0.000000 3.937979 6.715643 8.640729 2.554668 3.900518 4.927090 3.066985 1.536879 4.896430 6.284989 6.280455 7.412095 7.470338 4.458422 0.000000 2.823665 5.648174 4.868994 5.178895 5.064393 3.798555 5.897816 6.214395 2.512016 1.414325 4.365518 2.455728 3.832239 5.394853 6.719053 0.000000 4.884062 4.964318 2.867211 6.609021 5.857747 4.339168 7.249513 7.802607 3.820168 2.457852 3.910853 1.415793 2.518471 6.469879 8.705763 2.829094 0.000000 4.235798 6.495296 5.101405 6.562242 6.337904 4.966372 7.230965 7.615089 3.809016 2.449872 5.241728 2.830183 4.327878 6.588952 8.123057 1.412242 2.446287 0.000000 5.090870 6.211994 4.277213 7.178946 6.673950 5.186167 7.824328 8.316985 4.322016 2.836131 5.061699 2.452090 3.817978 7.059240 9.020133 2.452650 1.410895 1.416490 0.000000 3.862357 2.501143 5.009706 2.181460 1.105174 2.169132 2.583108 3.103774 3.398130 4.650465 2.655221 4.948505 4.175819 2.949952 4.487846 5.879798 6.345236 7.090371 7.291062 0.000000 3.425256 3.099583 5.309672 2.143139 1.107200 2.169015 3.374340 2.458453 3.127788 4.425585 2.962873 4.903864 4.359742 4.106205 3.960149 5.537709 6.287053 6.788111 7.109871 1.770462 0.000000 3.681481 5.880306 7.699878 2.119491 3.459785 4.269565 1.103277 2.688341 4.355460 5.669385 5.466951 6.641680 6.604089 2.169168 2.626418 6.244357 7.922333 7.591421 8.340657 3.645685 4.187809 0.000000 4.375184 4.844141 7.103759 2.132836 2.790073 3.925296 1.108669 2.749318 4.579048 5.949255 4.810840 6.611548 6.170545 2.190993 3.434191 6.861231 7.975160 8.180260 8.673591 2.457464 3.487388 1.791255 0.000000 3.388260 5.234195 7.190709 2.107177 2.629339 3.659348 3.437562 1.104372 3.906750 5.289622 4.865571 6.208889 6.089760 4.657623 2.169593 5.981038 7.533440 7.344083 8.029615 3.423784 2.183237 3.688452 3.720335 0.000000 4.407565 5.311729 7.702340 2.142347 2.769171 4.211246 2.776335 1.108070 4.807947 6.286321 5.263745 7.075646 6.697425 4.220910 2.196480 7.132046 8.473786 8.517587 9.114489 2.999185 2.595104 3.064874 2.542213 1.787163 0.000000 3.771125 3.611988 5.152106 2.874665 2.762195 2.820709 2.205774 4.293830 3.408813 4.360322 3.313430 4.729299 4.301328 1.102156 5.145893 5.376098 5.964718 6.486268 6.741437 2.438131 3.851719 3.103977 2.552131 4.914749 4.494879 0.000000 2.884187 4.885389 5.922979 2.820005 3.390883 3.235827 2.193282 4.209073 3.051111 3.929971 4.174194 4.738836 4.872619 1.103374 4.607892 4.526793 5.867330 5.696917 6.281664 3.601206 4.443386 2.532863 3.113724 4.835362 4.770496 1.788256 0.000000 4.496497 5.376221 6.842752 3.487603 4.049844 4.347925 2.161678 4.676307 4.600240 5.561670 5.059071 6.161386 5.966407 1.104553 5.040998 6.280601 7.309033 7.408283 7.868553 3.795541 5.094832 2.473022 2.519986 5.548091 4.875597 1.783692 1.787521 0.000000 4.548475 7.123184 9.133176 2.940610 4.366923 5.449716 2.881484 2.213345 5.483084 6.877125 6.760977 7.979312 7.987695 4.276109 1.103099 7.324196 9.281748 8.724331 9.613905 4.745945 4.600127 2.178270 3.112031 3.106559 2.534074 5.079314 4.543672 4.628540 0.000000 3.381641 6.941625 8.550640 2.772993 4.164149 4.884316 3.353243 2.192326 4.537870 5.801289 6.311382 7.049363 7.326146 4.500751 1.104749 6.028532 8.257042 7.405100 8.414639 4.912111 4.320459 2.816101 4.008288 2.565495 3.115779 5.260663 4.380405 5.128858 1.794392 0.000000 4.783743 7.436495 9.424092 3.484333 4.659736 5.741752 4.101620 2.163740 5.735738 7.101724 7.060817 8.224131 8.268893 5.535168 1.104267 7.499702 9.507230 8.887137 9.803701 5.249369 4.487622 3.682481 4.321587 2.439800 2.565502 6.174985 5.704773 6.107496 1.777426 1.783663 0.000000 2.447428 6.222900 5.817476 4.931939 5.129432 4.100365 5.648823 5.830482 2.694556 2.158952 4.958976 3.436468 4.697088 5.311353 6.106986 1.093835 3.922680 2.193039 3.453755 6.028336 5.588926 5.814271 6.680029 5.627213 6.833281 5.509074 4.381983 6.169287 6.711641 5.300180 6.857227 0.000000 5.843037 5.081581 2.523044 7.361252 6.453400 4.959109 7.961309 8.569746 4.683785 3.438569 4.230252 2.160072 2.693155 7.126647 9.571206 3.923864 1.095095 3.449718 2.192232 6.811115 6.849868 8.713200 8.595373 8.297310 9.153421 6.492045 6.624156 7.924456 10.131813 9.193724 10.370007 5.017230 0.000000 4.880506 7.569724 6.175737 7.309950 7.237826 5.933739 7.955172 8.288167 4.686280 3.441135 6.306980 3.925744 5.423431 7.340315 8.635546 2.176019 3.438559 1.095562 2.180451 8.035143 7.675387 8.196286 8.956244 8.012392 9.250085 7.349328 6.374901 8.108662 9.232958 7.819118 9.364040 2.530705 4.358696 0.000000 6.160372 7.134144 4.941752 8.272915 7.753648 6.257017 8.893769 9.407539 5.417262 3.931381 6.039221 3.444344 4.694324 8.076877 10.090683 3.444429 2.177179 2.182093 1.095253 8.346026 8.174461 9.397858 9.743053 9.103263 10.207885 7.744129 7.282743 8.842456 10.684083 9.457354 10.864751 4.361993 2.532894 2.511866 0.000000 1.340596 4.587240 5.991860 1.197818 2.105172 2.368300 2.240933 2.223118 2.085345 3.494282 3.805623 4.596826 4.770439 2.805163 2.860949 4.123194 5.891792 5.528942 6.282228 2.999493 2.689035 2.569415 3.149747 2.460993 3.142331 3.203776 2.581844 3.805798 3.399303 2.595729 3.795917 3.773424 6.754796 6.207433 7.368372 0.000000 0.6255891 0.2484767 0.2001268 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11026 NPrTT= 56395 LenC2= 9901 LenP2D= 32242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.53D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.692993581325 -860.806584635363 -0.113591054038 -860.896995338342 -0.090410702980 -858.687223933863 2.209771404479 -860.834756458301 -2.147532524438 -860.919602379861 -0.084845921560 -861.065505622608 -0.145903242747 -861.080275221486 -0.014769598878 -861.082163734598 -0.001888513112 -861.082516323301 -0.000352588703 -861.082549764486 -0.000033441185 -861.082556193742 -0.000006429255 -861.082575449341 -0.000019255600 -861.082575692910 -0.000000243568 -861.082575475105 0.000000217805 -861.082575930287 -0.000000455182 -861.082576010116 -0.000000079829 -861.082576011683 -0.000000001567 -861.082576011946 -0.000000000263 -861.082576011981 -0.000000000035 -861.082576012026 -0.000000000045 -861.082576012 21 8.577798108598e+02 -4.890984330493e+03 1.731053569629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38555182e+00 -1.67356766e+00 2.42908890e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028413855 -0.034635314 0.068693744 0.049294254 0.001913231 -0.076962450 -0.011317019 0.064772416 -0.048934576 0.012994980 -0.009671492 0.003284070 0.002743576 -0.003097610 -0.000560442 -0.003393779 0.001995523 -0.006262356 0.007304394 0.003672437 -0.000324356 0.000119455 -0.010284131 -0.004313342 -0.025370320 0.027479833 -0.049565706 0.010475585 -0.003661017 -0.001012014 -0.049475445 0.003391641 0.060175835 0.003569851 0.002144073 -0.007041879 0.010959666 -0.060956128 0.047317926 -0.010199528 0.011152856 -0.001881438 0.002478381 -0.003293279 0.009085385 0.001579146 -0.005623620 0.010473083 -0.006295087 0.006984077 -0.005721496 -0.003701335 -0.004743920 0.009001227 -0.010187462 0.005677920 -0.004552474 -0.002369824 -0.001393402 0.005900508 0.004441282 0.002434551 0.004351849 -0.005897333 -0.002784015 -0.003401593 -0.003585667 -0.005179986 0.003624408 0.001041984 0.008752651 0.002499960 -0.004881543 0.003697330 0.001087262 0.002132767 -0.000798141 0.000397338 0.000820188 -0.002046672 0.003382543 0.004808180 0.002412290 0.000852885 0.002810847 0.003129824 0.000767833 -0.003520460 -0.000176932 -0.000380375 0.002070825 -0.002185508 -0.001548767 0.001565505 -0.000258931 0.000342779 0.000782337 0.001174005 -0.001577737 -0.003051348 -0.001215093 0.002900021 -0.004250931 0.001072227 -0.000105975 -0.002909976 0.000148306 -0.019991676 0.076962450 0.019310691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.110362616088 -861.110389907379 -0.000027291291 -861.110387763396 0.000002143982 -861.110390232545 -0.000002469149 -861.110390258240 -0.000000025695 -861.110390267245 -0.000000009005 -861.110390268473 -0.000000001228 -861.110390268521 -0.000000000048 -861.110390268514 0.000000000007 -861.110390268536 -0.000000000022 -861.110390269 10 8.568846231736e+02 -4.855220877595e+03 1.713605110825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753119 -18.750516 -18.728075 -14.081062 -9.981601 -9.977467 -9.969772 -9.965047 -9.964409 -9.955308 -9.927074 -9.922418 -9.922053 -9.919189 -9.916668 -9.914152 -9.912494 -9.908757 -9.906305 -0.949314 -0.940360 -0.911855 -0.897767 -0.792539 -0.740931 -0.729644 -0.712094 -0.690975 -0.680863 -0.632405 -0.608087 -0.603521 -0.574925 -0.559470 -0.543986 -0.519804 -0.486875 -0.480986 -0.469751 -0.450106 -0.440061 -0.432016 -0.422494 -0.408720 -0.399443 -0.392948 -0.385061 -0.383965 -0.374398 -0.372603 -0.365295 -0.357958 -0.354683 -0.348349 -0.345703 -0.342455 -0.338812 -0.330773 -0.327663 -0.319272 -0.317656 -0.305665 -0.292532 -0.238880 -0.234306 -0.224054 -0.209460 -0.187164 -0.177385 -0.122831 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75312 -18.75052 -18.72807 -14.08106 -9.98160 -9.97747 -9.96977 -9.96505 -9.96441 -9.95531 -9.92707 -9.92242 -9.92205 -9.91919 -9.91667 -9.91415 -9.91249 -9.90876 -9.90631 -0.94931 -0.94036 -0.91186 -0.89777 -0.79254 -0.74093 -0.72964 -0.71209 -0.69097 -0.68086 -0.63241 -0.60809 -0.60352 -0.57492 -0.55947 -0.54399 -0.51980 -0.48687 -0.48099 -0.46975 -0.45011 -0.44006 -0.43202 -0.42249 -0.40872 -0.39944 -0.39295 -0.38506 -0.38397 -0.37440 -0.37260 -0.36530 -0.35796 -0.35468 -0.34835 -0.34570 -0.34245 -0.33881 -0.33077 -0.32766 -0.31927 -0.31766 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85931 0.94777 0.91767 1.19706 1.11615 1.09104 0.36755 0.43362 0.33672 1.13255 0.85915 0.97609 0.86719 1.20333 1.05046 1.10396 0.36368 0.37269 0.28057 1.13257 0.85909 0.98207 0.86394 1.28313 0.96003 1.10946 0.38796 0.31039 0.26521 1.15939 0.83084 0.81922 0.81800 1.05755 0.94894 1.02048 0.27215 0.13474 0.21704 1.17432 0.81408 0.72914 0.68574 0.90069 0.96783 0.76331 0.13693 0.23809 0.06077 1.17421 0.81397 0.73298 0.41764 0.86460 0.87323 0.90341 -0.04543 0.22771 -0.10004 1.17436 0.81420 0.73479 0.61693 0.86752 0.80745 0.94199 0.13109 0.03165 0.19608 1.17436 0.81420 0.73564 0.61474 0.90728 0.79230 0.91681 0.15866 0.08361 0.10790 1.17450 0.81363 0.77143 0.39498 0.91181 0.75138 0.84568 0.04632 0.16205 0.14165 1.17435 0.81372 0.75422 0.47265 0.89821 0.79880 0.91088 -0.13416 0.11342 -0.15581 1.17453 0.81373 0.77646 0.41173 0.87561 0.76209 0.86164 0.18403 0.18409 0.12609 1.17434 0.81374 0.75040 0.49759 0.91224 0.81060 0.88919 -0.05492 0.11322 -0.19764 1.17462 0.81361 0.78697 0.43643 0.90481 0.71228 0.84876 0.25803 0.16399 0.08428 1.17420 0.81434 0.72206 0.71199 0.91653 0.86412 0.94303 0.17636 0.13365 0.22522 1.17421 0.81437 0.72258 0.69971 0.92936 0.92658 0.86488 0.21644 0.22413 0.12892 1.17438 0.81398 0.75383 0.55825 0.91014 0.78309 0.92085 0.06398 0.22479 0.19556 1.17439 0.81396 0.75587 0.56470 0.90520 0.77365 0.92757 0.07881 0.21192 0.16826 1.17443 0.81411 0.75700 0.53732 0.91380 0.77235 0.91111 0.05104 0.18691 0.11204 1.17442 0.81413 0.75538 0.53856 0.93073 0.78191 0.89095 0.15863 0.19980 -0.00807 0.50754 0.21540 0.51085 0.23856 0.51657 0.24641 0.51318 0.25950 0.51385 0.24065 0.51293 0.25447 0.50931 0.23653 0.50783 0.24603 0.50808 0.26504 0.51149 0.26401 0.50693 0.25054 0.50736 0.25663 0.51097 0.19848 0.51014 0.20230 0.51564 0.25015 0.51532 0.24834 0.41729 0.19112 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.399293 -0.209667 -0.153846 -0.278345 -0.470902 0.137705 -0.316065 -0.305505 -0.013431 0.353721 -0.169999 0.291245 -0.183783 -0.681504 -0.701182 -0.398845 -0.374322 -0.230104 -0.236428 0.277065 0.250589 0.237016 0.227315 0.245501 0.232602 0.254155 0.246143 0.226877 0.224497 0.242531 0.236014 0.290549 0.287559 0.234209 0.236333 0.391595 0.00000 1.93695891e+00 -1.18902625e+00 2.73883710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9233 -3.0222 6.9614 9.0462 -79.0147 -108.6711 -138.1855 -8.6125 1.7146 8.0264 29.6090 -0.0473 -29.5617 -8.6125 1.7146 8.0264 -27.9650 12.6007 209.0381 15.8538 -4.1170 67.8493 -18.7466 -24.0143 41.1142 -4.0605 -4082.8755 -996.5878 -2157.7695 376.5401 -262.2901 498.1256 287.1800 -297.1944 403.5439 -877.4821 -1055.4334 -499.3497 73.5957 -74.5865 201.2549 0 -861.1103903 4.914E-9 2.696E-5 22.0135929,-0.0351721,-21.9784208,-6.4031888,1.2747883,5.9674595 C01 [X(C15H17N1O3)] 1.9369589 -1.1890262 2.7388371 @ 0.000016830 0.000028785 0.000058080 -0.000009803 -0.000000250 -0.000027600 -0.000027137 0.000026758 -0.000073507 0.000106826 0.000066829 -0.000045552 0.000011777 -0.000035050 0.000054936 0.000069611 0.000006188 -0.000029464 0.000049108 -0.000038293 -0.000030551 0.000001252 0.000011565 0.000024994 -0.000035567 -0.000015703 -0.000042571 0.000007167 -0.000023483 0.000014223 -0.000015628 0.000044886 0.000003787 -0.000010833 0.000004191 -0.000033660 0.000037553 0.000001354 0.000064958 -0.000047087 -0.000016694 -0.000036755 -0.000003616 -0.000024271 -0.000011226 0.000001344 0.000000069 0.000024185 -0.000017314 -0.000002859 -0.000009101 -0.000009647 0.000000556 0.000009732 -0.000011586 0.000018047 0.000003879 -0.000024301 0.000005447 -0.000012286 0.000001566 -0.000003643 0.000006146 -0.000004029 -0.000029074 0.000004290 -0.000018084 0.000004291 0.000017561 -0.000010358 0.000010637 0.000008231 -0.000003966 -0.000018474 0.000009560 -0.000001706 -0.000002146 0.000002724 -0.000002404 -0.000000606 0.000003022 0.000010665 0.000015527 -0.000008661 -0.000001488 0.000010016 0.000002562 0.000008063 -0.000010071 0.000000412 0.000011236 -0.000006442 0.000005444 -0.000000151 0.000007378 0.000000015 0.000000514 0.000007050 0.000005053 0.000000012 0.000009144 0.000005729 -0.000005427 -0.000005367 -0.000004088 -0.000073391 -0.000046293 0.000035498 242.16539999999986 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000231933 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31244.inp" -scrdir="/scratch/" chk=000231933-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 000231933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000169 0.000061 0.077903 0.028501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.6207392513 224 524 224 69 69 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 0 242.16539999999986 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.796798 0.000000 5.544370 2.823146 0.000000 2.494297 4.280884 6.200532 0.000000 2.905150 2.817140 4.958179 1.533424 0.000000 2.404598 2.393181 3.714541 2.528077 1.520354 0.000000 3.401653 4.808377 6.746886 1.515373 2.530843 3.393475 0.000000 3.442238 5.288627 7.384448 1.515316 2.513125 3.726971 2.519525 0.000000 1.344502 3.681307 4.201226 2.871739 2.553786 1.411570 3.755244 4.035254 0.000000 2.426388 4.234279 3.693331 4.349004 3.920952 2.516902 5.106378 5.500750 1.485892 0.000000 3.737191 1.282710 2.443703 3.821756 2.516252 1.445638 4.482285 4.974012 2.508670 2.951705 0.000000 3.726412 3.777116 2.415007 5.234825 4.442463 2.923543 5.917922 6.439910 2.525474 1.425695 2.609881 0.000000 4.281834 2.452635 1.262950 5.074510 3.940098 2.564880 5.702399 6.277805 2.938567 2.540091 1.549205 1.497752 0.000000 3.491731 4.541378 6.037923 2.553455 3.037106 3.274110 1.536909 3.901112 3.536810 4.594238 4.107096 5.246359 5.069809 0.000000 3.937980 6.715643 8.640730 2.554669 3.900519 4.927091 3.066987 1.536879 4.896430 6.284990 6.280456 7.412096 7.470339 4.458422 0.000000 2.823665 5.648173 4.868994 5.178895 5.064393 3.798554 5.897816 6.214395 2.512016 1.414325 4.365518 2.455727 3.832239 5.394853 6.719053 0.000000 4.884062 4.964318 2.867211 6.609020 5.857747 4.339167 7.249513 7.802607 3.820168 2.457852 3.910853 1.415792 2.518471 6.469878 8.705764 2.829094 0.000000 4.235798 6.495296 5.101405 6.562242 6.337904 4.966372 7.230965 7.615089 3.809016 2.449872 5.241728 2.830182 4.327878 6.588951 8.123058 1.412242 2.446287 0.000000 5.090871 6.211994 4.277212 7.178947 6.673951 5.186167 7.824329 8.316985 4.322017 2.836132 5.061699 2.452090 3.817978 7.059240 9.020134 2.452651 1.410894 1.416490 0.000000 3.862357 2.501142 5.009706 2.181460 1.105173 2.169132 2.583108 3.103774 3.398130 4.650465 2.655221 4.948506 4.175818 2.949952 4.487847 5.879798 6.345235 7.090371 7.291062 0.000000 3.425257 3.099582 5.309672 2.143139 1.107200 2.169015 3.374339 2.458453 3.127789 4.425584 2.962873 4.903865 4.359741 4.106205 3.960150 5.537709 6.287053 6.788111 7.109872 1.770462 0.000000 3.681481 5.880306 7.699878 2.119491 3.459785 4.269565 1.103278 2.688341 4.355460 5.669385 5.466951 6.641680 6.604089 2.169167 2.626419 6.244357 7.922333 7.591421 8.340658 3.645685 4.187809 0.000000 4.375184 4.844141 7.103760 2.132836 2.790072 3.925296 1.108668 2.749318 4.579048 5.949255 4.810840 6.611549 6.170545 2.190993 3.434191 6.861230 7.975159 8.180259 8.673591 2.457464 3.487388 1.791254 0.000000 3.388260 5.234195 7.190710 2.107178 2.629340 3.659348 3.437562 1.104372 3.906750 5.289621 4.865571 6.208890 6.089759 4.657623 2.169593 5.981038 7.533440 7.344083 8.029615 3.423784 2.183237 3.688452 3.720335 0.000000 4.407565 5.311729 7.702341 2.142347 2.769171 4.211246 2.776335 1.108070 4.807948 6.286321 5.263745 7.075647 6.697425 4.220909 2.196480 7.132046 8.473786 8.517587 9.114490 2.999185 2.595104 3.064874 2.542213 1.787163 0.000000 3.771125 3.611988 5.152107 2.874665 2.762195 2.820710 2.205774 4.293830 3.408814 4.360322 3.313430 4.729300 4.301328 1.102156 5.145894 5.376098 5.964719 6.486268 6.741438 2.438132 3.851719 3.103977 2.552131 4.914749 4.494879 0.000000 2.884187 4.885389 5.922980 2.820004 3.390882 3.235827 2.193282 4.209073 3.051111 3.929971 4.174194 4.738836 4.872619 1.103374 4.607893 4.526792 5.867329 5.696917 6.281664 3.601206 4.443385 2.532863 3.113723 4.835362 4.770496 1.788256 0.000000 4.496496 5.376220 6.842752 3.487603 4.049844 4.347925 2.161677 4.676307 4.600240 5.561670 5.059071 6.161386 5.966407 1.104553 5.040998 6.280600 7.309032 7.408283 7.868553 3.795540 5.094831 2.473022 2.519985 5.548091 4.875596 1.783691 1.787521 0.000000 4.548474 7.123184 9.133176 2.940610 4.366923 5.449717 2.881484 2.213345 5.483084 6.877124 6.760977 7.979312 7.987695 4.276109 1.103099 7.324196 9.281748 8.724330 9.613906 4.745945 4.600127 2.178269 3.112031 3.106558 2.534074 5.079313 4.543672 4.628541 0.000000 3.381641 6.941625 8.550641 2.772993 4.164149 4.884316 3.353244 2.192326 4.537870 5.801289 6.311383 7.049363 7.326146 4.500750 1.104748 6.028532 8.257042 7.405100 8.414640 4.912111 4.320459 2.816101 4.008288 2.565495 3.115778 5.260663 4.380405 5.128859 1.794391 0.000000 4.783742 7.436494 9.424092 3.484333 4.659735 5.741752 4.101620 2.163739 5.735738 7.101723 7.060816 8.224131 8.268892 5.535167 1.104266 7.499701 9.507229 8.887136 9.803701 5.249368 4.487621 3.682481 4.321586 2.439800 2.565501 6.174985 5.704772 6.107495 1.777426 1.783662 0.000000 2.447428 6.222900 5.817476 4.931939 5.129432 4.100365 5.648824 5.830482 2.694556 2.158952 4.958976 3.436467 4.697088 5.311352 6.106986 1.093835 3.922680 2.193039 3.453756 6.028336 5.588926 5.814271 6.680029 5.627212 6.833280 5.509074 4.381983 6.169287 6.711640 5.300180 6.857226 0.000000 5.843037 5.081581 2.523043 7.361251 6.453399 4.959108 7.961309 8.569746 4.683784 3.438569 4.230252 2.160072 2.693154 7.126647 9.571206 3.923864 1.095095 3.449718 2.192232 6.811115 6.849867 8.713200 8.595373 8.297310 9.153421 6.492046 6.624156 7.924455 10.131813 9.193724 10.370006 5.017230 0.000000 4.880507 7.569724 6.175737 7.309950 7.237827 5.933739 7.955172 8.288167 4.686280 3.441135 6.306980 3.925744 5.423432 7.340315 8.635546 2.176019 3.438558 1.095562 2.180452 8.035142 7.675387 8.196287 8.956244 8.012392 9.250085 7.349328 6.374901 8.108662 9.232958 7.819118 9.364040 2.530705 4.358696 0.000000 6.160372 7.134144 4.941752 8.272914 7.753649 6.257017 8.893769 9.407539 5.417262 3.931381 6.039221 3.444343 4.694324 8.076877 10.090683 3.444429 2.177179 2.182093 1.095252 8.346026 8.174461 9.397859 9.743053 9.103263 10.207886 7.744129 7.282743 8.842456 10.684083 9.457354 10.864751 4.361993 2.532894 2.511866 0.000000 1.340595 4.587239 5.991860 1.197818 2.105172 2.368300 2.240933 2.223118 2.085345 3.494281 3.805623 4.596826 4.770439 2.805163 2.860950 4.123194 5.891791 5.528942 6.282229 2.999493 2.689035 2.569415 3.149747 2.460993 3.142331 3.203776 2.581844 3.805798 3.399303 2.595730 3.795917 3.773424 6.754796 6.207433 7.368371 0.000000 C15H17NO3 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 0 242.16539999999986 AuxInfo=1/0/N:14,15,7,8,18,19,16,17,5,10,12,6,9,13,11,4,1,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,18.1,19.1/rA:36O1O1O1N4CC3CCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s1s6;s9;s2s6;s10;s3s11s12;s7;s8;s10;s12;s16;s17s18;s5;s5;s7;s7;s8;s8;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6255891 0.2484767 0.2001268 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= 56395 LenC2= 9901 LenP2D= 32242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.53D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.739555160819 -860.765587779166 -0.026032618347 -860.509866543584 0.255721235582 -860.678186106284 -0.168319562700 -861.063827403622 -0.385641297337 -861.078806186192 -0.014978782570 -861.107005613844 -0.028199427652 -861.109614146276 -0.002608532432 -861.110304922325 -0.000690776049 -861.110402253423 -0.000097331097 -861.110414241482 -0.000011988060 -861.110415289109 -0.000001047627 -861.110426119188 -0.000010830079 -861.110425386173 0.000000733015 -861.110426302653 -0.000000916479 -861.110426424562 -0.000000121910 -861.110426525019 -0.000000100457 -861.110426529632 -0.000000004613 -861.110426529816 -0.000000000184 -861.110426529879 -0.000000000063 -861.110426529912 -0.000000000033 -861.110426530 21 8.568844997229e+02 -4.855220247248e+03 1.713604581744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. 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= 25200 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= 1.07D-14 1.00D-09 XBig12= 1.17D+03 2.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 5.55D+02 3.60D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.11D+00 7.78D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.11D-04 1.97D-03. 71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.28D-07 3.54D-05. 12 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.45D-11 2.79D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.60D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.883 10.519 212.581 -8.107 -4.087 105.107 406.130 -3.563 627.850 -18.258 -18.863 162.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2911.700S 2017-12-20T21:23:38.000+01:00 -18.75312 -18.75053 -18.72807 -14.08107 -9.98161 -9.97748 -9.96977 -9.96506 -9.96442 -9.95531 -9.92708 -9.92241 -9.92206 -9.91919 -9.91667 -9.91416 -9.91250 -9.90876 -9.90632 -0.94931 -0.94037 -0.91186 -0.89778 -0.79254 -0.74093 -0.72965 -0.71210 -0.69098 -0.68087 -0.63241 -0.60809 -0.60352 -0.57493 -0.55947 -0.54399 -0.51981 -0.48688 -0.48099 -0.46975 -0.45011 -0.44007 -0.43202 -0.42250 -0.40872 -0.39945 -0.39295 -0.38507 -0.38397 -0.37440 -0.37260 -0.36530 -0.35796 -0.35469 -0.34835 -0.34571 -0.34246 -0.33881 -0.33078 -0.32766 -0.31928 -0.31766 -0.30567 -0.29253 -0.23889 -0.23431 -0.22406 -0.20946 -0.18717 -0.17739 -0.12284 -0.06393 -0.03261 0.00539 0.03437 0.04650 0.05498 0.06444 0.07230 0.08053 0.09177 0.09716 0.10094 0.11230 0.11459 0.12078 0.12849 0.13285 0.13638 0.14032 0.14465 0.15479 0.16036 0.16257 0.16626 0.17018 0.17775 0.18707 0.19165 0.19602 0.19952 0.20360 0.21499 0.22334 0.23809 0.24149 0.25367 0.26379 0.26907 0.27298 0.27445 0.27983 0.28162 0.29120 0.29555 0.30236 0.31138 0.31240 0.32027 0.32618 0.33023 0.33733 0.35032 0.35163 0.36061 0.36380 0.36822 0.37145 0.37658 0.38883 0.39984 0.40243 0.41302 0.41664 0.42467 0.43914 0.44362 0.45224 0.46087 0.47580 0.48086 0.49634 0.50970 0.52301 0.52776 0.53606 0.53779 0.55287 0.57940 0.59636 0.59832 0.60603 0.62338 0.63844 0.66860 0.68927 0.70660 0.70771 0.72325 0.73964 0.75932 0.78110 0.78763 0.81617 0.83684 0.84101 0.86170 0.86585 0.88078 0.89460 0.90786 0.91898 0.92968 0.94253 0.94825 0.97045 0.99734 1.00569 1.01808 1.02761 1.04076 1.05399 1.06526 1.07501 1.08811 1.10305 1.11423 1.13081 1.14854 1.16068 1.17485 1.17634 1.20565 1.21175 1.22179 1.25557 1.27291 1.29721 1.31876 1.33704 1.41333 1.48006 1.57578 1.69011 1.72606 1.80834 22.27765 22.46921 22.47253 22.52481 22.56819 22.57508 22.58898 22.60314 22.61436 22.63721 22.65676 22.69766 22.70943 22.75964 22.78894 31.50086 41.55085 41.57541 41.60638 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.399242 -0.209648 -0.153832 -0.278411 -0.470766 0.137562 -0.316141 -0.305514 -0.013567 0.353639 -0.169881 0.291267 -0.183818 -0.681398 -0.701168 -0.398761 -0.374234 -0.230089 -0.236429 0.277048 0.250596 0.237016 0.227331 0.245518 0.232602 0.254123 0.246129 0.226872 0.224496 0.242515 0.235998 0.290506 0.287517 0.234208 0.236335 0.391622 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 O O O N C C C C C C C C C C C C C C C -0.399242 -0.209648 -0.153832 0.113211 0.056878 0.137562 0.148207 0.172606 -0.013567 0.353639 -0.169881 0.291267 -0.183818 0.045726 0.001841 -0.108255 -0.086717 0.004119 -0.000094 0.00000 2.76168901e+00 -2.22352476e+00 3.11034173e-01 2.39882614e+02 1.05185502e+01 2.12581386e+02 -8.10676089e+00 -4.08693968e+00 1.05106578e+02 -9.9581 -5.5888 -0.0005 0.0004 0.0004 9.2194 23.7209 46.1667 59.0969 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 23.1858 46.0446 59.0448 65.5091 108.1589 118.9259 134.8952 148.9716 183.8229 200.9948 220.8017 255.6202 267.8235 273.9948 280.8871 304.7281 352.4962 374.9558 396.7579 407.9466 418.6070 448.6904 451.9447 483.4988 499.0074 525.2818 552.9660 626.5567 658.3260 679.8926 702.5268 738.2774 780.0341 796.2645 802.4926 831.4815 857.0122 871.8066 889.8451 925.9726 933.8321 950.2889 966.5878 991.3337 998.4527 1009.5153 1017.0430 1037.9792 1061.7644 1065.3885 1084.1955 1087.5363 1121.4439 1158.0224 1168.3339 1179.1812 1186.8098 1219.7309 1230.8685 1272.3055 1280.8024 1302.8123 1312.6073 1345.7427 1369.0227 1388.8609 1396.1903 1404.2015 1410.8215 1424.8277 1439.4925 1462.1127 1470.8840 1472.4254 1478.0964 1481.2870 1484.6161 1487.3840 1497.0137 1516.4297 1543.1204 1568.1538 1575.7782 1600.2994 1614.2400 1813.3884 2983.8573 2986.1514 2993.6064 2995.0258 3001.3091 3046.0036 3060.6869 3067.3727 3091.6553 3094.8089 3100.5408 3112.3620 3132.6847 3147.7831 3161.1020 3171.7864 4.1032 4.1327 3.3544 6.2357 3.3996 1.8375 3.0140 4.1601 5.5272 3.1538 1.7037 1.2718 3.6956 2.2631 2.7840 3.2331 10.9716 4.6433 4.3395 2.9715 3.7148 4.5587 7.2477 5.2855 3.9717 4.9351 4.8988 6.6768 6.3054 4.1138 6.4627 3.0024 1.5846 1.6402 1.2770 1.6816 2.6757 2.7665 2.1610 2.3183 2.1610 4.3127 3.1406 1.4010 1.7525 1.3691 2.4819 1.9839 3.3959 2.4502 2.2636 1.7309 2.0928 1.7005 1.1250 1.9251 2.3724 2.5882 1.5407 1.7031 1.1362 1.7311 1.3893 1.8447 1.3294 3.4975 3.8035 1.2650 1.2192 1.8419 2.2926 1.0853 1.1022 1.0824 1.0764 1.3077 1.4491 1.1405 1.2923 8.0377 2.4443 2.7535 2.4335 4.8583 7.8167 1.0729 1.0648 1.0617 1.0626 1.0367 1.0369 1.1017 1.1010 1.0986 1.0987 1.0992 1.1014 1.1014 1.0860 1.0906 1.0955 1.0985 0.0013 0.0052 0.0069 0.0158 0.0234 0.0153 0.0323 0.0544 0.1100 0.0751 0.0489 0.0490 0.1562 0.1001 0.1294 0.1769 0.8032 0.3846 0.4025 0.2914 0.3835 0.5407 0.8722 0.7280 0.5827 0.8023 0.8826 1.5443 1.6101 1.1204 1.8793 0.9642 0.5681 0.6127 0.4845 0.6850 1.1579 1.2389 1.0082 1.1711 1.1103 2.2946 1.7288 0.8112 1.0294 0.8221 1.5126 1.2594 2.2556 1.6385 1.5677 1.2062 1.5507 1.3436 0.9048 1.5771 1.9688 2.2687 1.3753 1.6243 1.0982 1.7312 1.4103 1.9684 1.4681 3.9749 4.3684 1.4697 1.4298 2.2032 2.7990 1.3669 1.4050 1.3827 1.3856 1.6906 1.8818 1.4867 1.7063 10.8900 3.4292 3.9894 3.5602 7.3306 12.0008 2.0788 5.5855 5.5778 5.6108 5.4791 5.5030 6.0225 6.0767 6.0902 6.1875 6.2029 6.2383 6.2861 6.2792 6.3667 6.4499 6.5110 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