Gaussian 09 GINC-KIMIK2026 CBGUSER 000016093 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.2168999999999 0 1 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3741.inp" -scrdir="/scratch/" chk=000016093.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016093 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 32 16 14 14 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 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 8 11 11 12 5 6 7 11 13 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 17 34 35 1.813 1.744 1.3625 1.3654 1.4599 1.4634 1.4633 1.315 1.374 1.5236 1.0985 1.0953 1.5193 1.0949 1.0973 1.5193 1.0927 1.0971 1.0958 1.0915 1.0945 1.0955 1.0962 1.0944 1.0955 1.0961 1.387 1.3894 1.4022 1.399 1.0828 1.4023 1.0849 1.4003 1.0875 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 6 11 3 3 3 8 8 18 3 3 3 9 9 20 3 3 3 10 10 22 1 1 1 5 5 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 2 2 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 6 7 7 13 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 100.7985 103.5834 110.5468 110.5608 110.357 103.3103 109.8484 110.9391 110.9296 110.6018 106.5634 107.8542 111.1848 110.5982 111.9627 105.6531 109.5879 107.6018 111.1855 111.5632 112.1597 103.8077 109.9464 107.8102 110.344 109.5574 104.4282 110.691 112.5108 109.1094 112.539 111.8845 109.4435 109.1427 106.3486 107.1974 112.4829 111.8001 109.6048 108.9821 106.4279 107.2734 121.6864 122.6595 115.6541 107.7939 127.4717 124.7344 109.6583 131.4351 118.9065 115.6444 122.3257 122.0299 118.0172 121.3573 120.6255 121.4478 119.2612 119.291 121.2497 119.329 119.4213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 12 12 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 11 11 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 14 14 2 2 13 13 4 4 12 12 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 24 25 2 4 1 4 13 14 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 1 2 12 15 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 15 4 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -179.9988 -57.8835 58.8684 -0.0163 179.997 -179.9396 0.0479 -0.0322 179.978 -178.4831 58.9237 -60.9314 59.0123 -63.5809 176.564 57.3813 174.433 -65.5738 -179.995 -62.9433 57.0499 -177.3866 -62.021 59.0472 59.9979 175.3635 -63.5682 179.9457 -0.0417 0.018 -179.998 -179.974 58.5811 -63.7854 -57.1815 -178.6263 59.0072 59.7886 -61.6563 175.9772 -75.7207 47.5994 166.2648 164.25 -72.4299 46.2356 48.5889 171.909 -69.4255 -74.7922 48.2105 167.023 165.1316 -71.8657 46.9468 50.028 173.0307 -68.1568 0.0097 -179.9765 179.9998 0.0136 179.9697 -0.0112 -0.0184 -179.9993 -179.9865 0.0141 -0.0037 179.9969 0.0141 -179.9957 179.995 -0.0148 0.0002 179.9998 179.9996 -0.0008 -0.0058 179.9946 -179.996 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8575 LenP2D= 27061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.75D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00204 0.00281 0.00483 0.00537 0.00661 0.00900 0.01089 0.01943 0.02059 0.02071 0.02072 0.02093 0.02109 0.02130 0.02162 0.02174 0.02212 0.02224 0.02527 0.04460 0.04637 0.04828 0.05258 0.05336 0.05550 0.05576 0.05600 0.05656 0.05689 0.05711 0.05731 0.09006 0.09571 0.09583 0.10938 0.12588 0.12984 0.13099 0.13123 0.15764 0.15934 0.15995 0.16000 0.16004 0.16009 0.16016 0.16049 0.16129 0.16249 0.18599 0.20166 0.20446 0.20969 0.22002 0.22439 0.22692 0.22939 0.23577 0.24774 0.25091 0.25463 0.27948 0.29142 0.30361 0.30568 0.31057 0.31704 0.33471 0.33831 0.34072 0.34118 0.34147 0.34181 0.34187 0.34240 0.34298 0.34325 0.34383 0.34627 0.34771 0.35001 0.35118 0.35190 0.35449 0.35696 0.35897 0.37537 0.39016 0.41620 0.42029 0.42447 0.44744 0.45484 0.45824 0.46726 0.47823 0.49750 0.61089 RFO step: Lambda=-4.76166169D-08. 1 2 0.00110403 0.00000057 0.00000026 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.61781 3.37127 2.72788 2.68652 2.80003 2.81100 2.81335 2.49664 2.69115 2.90811 2.11038 2.08770 2.91115 2.08791 2.11481 2.91129 2.09040 2.11462 2.07751 2.08010 2.08874 2.08574 2.09000 2.08812 2.08578 2.09001 2.69101 2.64200 2.66374 2.67888 2.06570 2.67264 2.06629 2.68886 2.06943 2.06963 1.75508 1.79433 1.98633 1.97315 1.98539 1.83081 1.90680 1.95689 1.90788 1.92378 1.90403 1.86345 1.96976 1.87729 1.94316 1.89474 1.91715 1.85721 1.97263 1.88041 1.93937 1.89388 1.91711 1.85578 1.88115 1.89331 1.87782 1.94037 1.95737 1.91147 1.95338 1.92215 1.92786 1.88346 1.87685 1.89847 1.95362 1.92259 1.92695 1.88311 1.87726 1.89864 2.06604 2.20942 2.00773 1.88132 2.23722 2.16465 1.91060 2.28242 2.09016 2.01831 2.13555 2.12933 2.04866 2.10783 2.12669 2.12091 2.07849 2.08379 2.12367 2.08187 2.07765 -3.10053 -0.99787 1.06847 -0.03380 3.11254 -3.13771 -0.00033 0.00104 -3.13987 -2.46025 1.68497 -0.37789 1.52294 -0.61503 -2.67789 1.29422 -2.89948 -0.87116 -2.69493 -0.60546 1.42287 -2.66131 -0.56907 1.45731 1.32142 -2.86953 -0.84315 3.13646 -0.00052 0.00118 3.14109 -3.06893 1.14145 -1.00519 -0.91127 -2.98407 1.15247 1.12951 -0.94329 -3.08993 -1.06375 1.03138 3.12878 3.14004 -1.04801 1.04938 1.11586 -3.07219 -0.97479 -1.07201 1.02314 3.12046 3.12668 -1.06136 1.03596 1.10471 -3.08332 -0.98601 -0.00142 -3.14154 3.13952 -0.00060 3.14145 0.00005 0.00064 -3.14076 -3.13958 0.00180 0.00018 3.14156 -0.00031 3.14135 3.14110 -0.00044 0.00013 3.14159 -3.14125 0.00021 -0.00007 -3.14152 3.14146 0.00001 -0.00003 0.00002 0.00009 -0.00004 0.00002 0.00006 0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00006 0.00017 -0.00024 0.00014 0.00015 0.00016 0.00005 -0.00006 0.00001 0.00007 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 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-0.00016 -0.00019 -0.00015 -0.00014 -0.00017 -0.00020 -0.00019 -0.00022 0.00033 0.00021 0.00027 0.00044 0.00031 0.00038 0.00033 0.00021 0.00027 -0.00004 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00006 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00017 -0.00002 0.00000 0.00008 0.00006 -0.00006 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00009 -0.00002 -0.00006 -0.00011 -0.00004 0.00006 -0.00003 -0.00004 -0.00004 0.00012 -0.00003 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00007 -0.00006 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00008 -0.00004 -0.00002 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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0.00062 0.00055 0.00052 0.00066 0.00064 0.00061 0.00075 -0.00018 -0.00021 -0.00023 -0.00014 -0.00016 -0.00019 -0.00021 -0.00023 -0.00026 0.00054 0.00043 0.00047 0.00055 0.00044 0.00049 0.00043 0.00032 0.00037 0.00015 0.00005 0.00009 -0.00001 -0.00008 -0.00005 0.00000 0.00003 -0.00012 -0.00008 0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 3.61751 3.37126 2.72822 2.68626 2.80017 2.81123 2.81357 2.49663 2.69112 2.90814 2.11046 2.08769 2.91111 2.08791 2.11484 2.91126 2.09042 2.11464 2.07752 2.08012 2.08873 2.08576 2.09001 2.08812 2.08579 2.09000 2.69117 2.64202 2.66372 2.67886 2.06572 2.67262 2.06630 2.68887 2.06943 2.06964 1.75519 1.79435 1.98608 1.97300 1.98519 1.83090 1.90685 1.95688 1.90772 1.92380 1.90409 1.86349 1.96980 1.87721 1.94308 1.89479 1.91721 1.85721 1.97253 1.88039 1.93928 1.89398 1.91721 1.85579 1.88105 1.89336 1.87799 1.94042 1.95732 1.91136 1.95340 1.92210 1.92782 1.88344 1.87690 1.89849 1.95354 1.92254 1.92697 1.88308 1.87734 1.89869 2.06602 2.20956 2.00759 1.88139 2.23727 2.16453 1.91054 2.28243 2.09021 2.01839 2.13548 2.12932 2.04868 2.10778 2.12673 2.12091 2.07852 2.08376 2.12366 2.08191 2.07762 -3.10037 -0.99768 1.06866 -0.03310 3.11323 -3.13782 -0.00042 0.00100 -3.13984 -2.46171 1.68346 -0.37935 1.52217 -0.61585 -2.67866 1.29459 -2.89909 -0.87085 -2.69523 -0.60573 1.42252 -2.66148 -0.56917 1.45715 1.32196 -2.86892 -0.84260 3.13666 -0.00034 0.00098 3.14100 -3.06842 1.14193 -1.00457 -0.91072 -2.98355 1.15313 1.13016 -0.94268 -3.08918 -1.06393 1.03117 3.12855 3.13990 -1.04818 1.04920 1.11566 -3.07242 -0.97505 -1.07147 1.02357 3.12093 3.12723 -1.06091 1.03645 1.10514 -3.08300 -0.98564 -0.00127 -3.14149 3.13961 -0.00061 3.14137 0.00000 0.00064 -3.14073 -3.13970 0.00172 0.00018 -3.14158 -0.00028 3.14137 3.14109 -0.00045 0.00015 -3.14158 -3.14127 0.00019 -0.00011 -3.14156 3.14143 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.004946 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.029631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 8 11 11 12 5 6 7 11 13 8 18 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 13 14 15 16 32 17 33 17 34 35 1.9145 1.784 1.4435 1.4216 1.4817 1.4875 1.4888 1.3212 1.4241 1.5389 1.1168 1.1048 1.5405 1.1049 1.1191 1.5406 1.1062 1.119 1.0994 1.1007 1.1053 1.1037 1.106 1.105 1.1037 1.106 1.424 1.3981 1.4096 1.4176 1.0931 1.4143 1.0934 1.4229 1.0951 1.0952 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 5 5 6 11 3 3 3 8 8 18 3 3 3 9 9 20 3 3 3 10 10 22 1 1 1 5 5 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 2 2 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 6 7 7 13 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 4 4 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 100.5585 102.8074 113.8083 113.0531 113.7546 104.8976 109.2519 112.1214 109.3136 110.2247 109.0932 106.7675 112.8592 107.5609 111.3349 108.5604 109.8444 106.4102 113.0233 107.7395 111.1174 108.5113 109.8425 106.3286 107.7819 108.4786 107.591 111.1748 112.1493 109.519 111.9202 110.1309 110.458 107.914 107.5355 108.7741 111.934 110.1562 110.4061 107.8942 107.559 108.7839 118.3751 126.5902 115.0342 107.7915 128.183 124.0255 109.4693 130.7732 119.7575 115.6407 122.3579 122.0013 117.3797 120.7698 121.8506 121.5192 119.0887 119.3921 121.6774 119.2822 119.0404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 12 12 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 13 11 11 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 14 14 2 2 13 13 4 4 12 12 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 24 25 2 4 1 4 13 14 8 18 19 8 18 19 9 20 21 9 20 21 10 22 23 10 22 23 1 2 12 15 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 15 4 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -177.6471 -57.1739 61.2189 -1.9366 178.3356 -179.7778 -0.0189 0.0596 -179.9012 -140.962 96.5416 -21.6515 87.258 -35.2384 -153.4315 74.1536 -166.1282 -49.9138 -154.4083 -34.6901 81.5243 -152.482 -32.6053 83.4975 75.7115 -164.4118 -48.309 179.7061 -0.0296 0.0677 179.971 -175.8368 65.4002 -57.5932 -52.2116 -170.9746 66.0319 64.7163 -54.0467 -177.0401 -60.9486 59.0937 179.2657 179.9109 -60.0468 60.1252 63.9343 -176.0234 -55.8514 -61.4217 58.6218 178.789 179.1453 -60.8112 59.3561 63.2951 -176.6615 -56.4942 -0.0815 -179.9972 179.8812 -0.0344 179.9918 0.0028 0.0369 -179.9521 -179.8846 0.1033 0.0104 -180.0017 -0.0176 179.986 179.9715 -0.0249 0.0075 -180.0003 -179.9802 0.0119 -0.0038 -179.996 179.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.2168999999999 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719159 0.000000 4.057501 5.114475 0.000000 2.691813 2.266470 6.458567 0.000000 2.743830 4.389665 1.459863 5.321352 0.000000 5.144644 6.529935 1.463423 7.704422 2.402590 0.000000 4.522655 5.071795 1.463301 6.644391 2.402693 2.402650 0.000000 1.812958 2.867446 2.441884 4.017794 1.523558 3.749873 2.848595 0.000000 5.347786 7.031703 2.461049 7.951031 2.857008 1.519281 3.759488 4.249882 0.000000 5.974049 6.204309 2.460995 7.983559 3.757647 2.881531 1.519326 4.224680 4.277972 0.000000 1.743962 1.362451 5.180793 1.315018 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6.603765 6.840538 0.000000 3.940991 1.421645 6.578828 2.325451 5.838704 7.825457 7.037798 4.306778 7.803759 7.575520 2.239353 0.000000 3.931254 2.299147 7.311913 1.424095 6.334073 8.526620 7.822858 4.885082 8.508850 8.560115 2.177370 1.424023 0.000000 5.254829 2.536351 7.381106 3.666692 6.853953 8.618994 7.755947 5.320839 8.543915 8.047266 3.615747 1.398087 2.492100 0.000000 5.279634 3.631302 8.714675 2.576218 7.741650 9.925390 9.200982 6.293869 9.861498 9.890500 3.563843 2.450987 1.409589 2.906687 0.000000 6.304983 3.753983 8.763495 4.211459 8.159564 9.997413 9.136139 6.621300 9.884281 9.444933 4.555424 2.383171 2.810051 1.417600 2.477578 0.000000 6.313031 4.169412 9.341872 3.793336 8.537346 10.571975 9.768707 7.024701 10.465723 10.264395 4.533384 2.766858 2.412636 2.478546 1.414298 1.422885 0.000000 2.894585 4.898087 2.165382 5.613194 1.116765 3.083328 2.609251 2.191720 4.025350 4.117350 4.475271 6.280867 6.626716 7.375124 8.013693 8.629555 8.901820 0.000000 2.993740 4.859097 2.121033 5.638883 1.104765 2.508426 3.379885 2.168173 2.759192 4.632893 4.492386 6.234437 6.614127 7.300759 7.997518 8.560998 8.858446 1.783122 0.000000 6.162871 7.142790 2.103620 8.650028 3.401710 1.104873 2.542668 4.519880 2.162747 2.739181 7.353643 8.516290 9.323111 9.197793 10.716120 10.601825 11.276421 3.904671 3.586299 0.000000 5.385102 7.011803 2.162499 8.079210 2.705270 1.119108 2.957464 4.162534 2.189993 3.903923 6.867808 8.425348 8.981897 9.334893 10.385490 10.684311 11.146800 2.961706 2.541818 1.780951 0.000000 4.294796 5.034451 2.107994 6.468771 2.517476 3.407023 1.106193 2.859503 4.618744 2.163147 5.234757 6.342016 7.083515 7.086412 8.434400 8.426983 9.012355 2.448840 3.588525 3.617010 3.801983 0.000000 5.382658 6.588193 2.160790 7.877614 2.955941 2.694156 1.119010 4.001584 4.203515 2.189960 6.639163 7.955917 8.633857 8.748697 10.015992 10.107640 10.666028 2.739388 3.724042 2.646872 2.756789 1.780976 0.000000 2.491575 2.718479 2.773504 4.254887 2.190678 3.811950 3.768777 1.099372 3.776106 4.541413 2.981187 4.072385 4.799771 4.954878 6.173309 6.278348 6.784546 3.108540 2.482357 4.605183 4.449102 3.591245 4.657707 0.000000 2.480028 2.742848 2.726385 4.288335 2.203894 4.163636 2.984298 1.100740 4.737713 3.852889 3.005058 4.108278 4.839397 4.991290 6.217402 6.320197 6.829867 2.597115 3.100922 4.779652 4.694746 2.328175 3.850744 1.796914 0.000000 4.828371 6.022329 2.823326 7.114150 2.913983 2.205952 4.276179 3.701435 1.105313 5.005729 5.974890 7.309886 7.878508 8.151850 9.209760 9.435078 9.898189 3.803542 2.196544 3.099803 2.579545 4.889811 4.686527 3.361929 4.568654 0.000000 5.723288 6.233697 2.781130 7.811233 3.587655 2.182148 3.981538 4.139818 1.103728 4.139639 6.581034 7.477482 8.326206 8.060019 9.643785 9.408238 10.109688 4.577404 3.377379 2.499871 3.106405 4.737956 4.588175 3.630248 4.687032 1.786178 0.000000 6.468999 7.568232 3.473857 8.830855 4.135010 2.188010 4.633669 5.141555 1.105981 5.018722 7.644009 8.869651 9.548641 9.600541 10.889452 10.928734 11.503155 4.882832 3.624968 2.506460 2.505869 5.530616 4.842235 4.859815 5.825858 1.783692 1.796426 0.000000 6.759230 7.128533 2.830841 8.950426 4.271396 2.944999 2.205939 4.940225 3.967088 1.104985 7.636355 8.401111 9.398584 8.856349 10.742224 10.267425 11.111962 4.669567 4.913414 2.164378 3.681527 3.100325 2.575372 5.087016 4.707639 4.852187 3.798296 4.483743 0.000000 5.893465 5.706118 2.781810 7.708110 3.953260 3.611780 2.182551 4.045959 4.419200 1.103745 6.423662 6.877345 7.974085 7.214023 9.262272 8.611195 9.520691 4.466066 4.788416 3.298886 4.507257 2.505266 3.106849 4.123194 3.544987 5.052400 4.009121 5.236947 1.785701 0.000000 6.697360 6.915140 3.476247 8.695489 4.611693 4.155216 2.187417 5.029829 5.366392 1.105985 7.441826 8.107279 9.086805 8.528747 10.380732 9.891495 10.721479 4.727376 5.523376 3.641485 4.727350 2.500606 2.509115 5.421233 4.450306 6.068094 5.237286 6.036241 1.783698 1.796553 0.000000 5.640260 2.868533 7.118784 4.509903 6.809989 8.332344 7.430236 5.324972 8.254372 7.523271 4.187791 2.187568 3.486159 1.093122 3.999791 2.201568 3.477235 7.413615 7.318291 8.802099 9.142581 6.828485 8.476464 4.873660 4.903724 7.987799 7.660831 9.299553 8.294608 6.606133 7.990303 0.000000 5.682843 4.480484 9.397962 2.902335 8.313298 10.579062 9.908436 6.941436 10.519731 10.703536 4.111075 3.448713 2.181642 4.000113 1.093434 3.475309 2.197264 8.497929 8.501129 11.423513 10.951367 9.127871 10.656303 6.894523 6.939065 9.799208 10.385185 11.523847 11.558464 10.139091 11.191034 5.093207 0.000000 7.323982 4.682530 9.515335 5.305540 9.025616 10.736293 9.839991 7.492910 10.594765 10.007540 5.599597 3.383001 3.904890 2.172155 3.458642 1.095093 2.180207 9.536157 9.453500 11.273270 11.484813 9.152243 10.845649 7.093799 7.135048 10.205797 10.034496 11.626806 10.810379 9.109493 10.418580 2.529458 4.368435 0.000000 7.338451 5.263839 10.436905 4.722751 9.620553 11.662814 10.854377 8.112983 11.533603 11.335010 5.570183 3.861793 3.409011 3.458004 2.171385 2.176464 1.095202 9.967323 9.924311 12.368975 12.232951 10.083952 11.747285 7.869885 7.917047 10.949406 11.167589 12.562142 12.187532 10.578403 11.770964 4.368711 2.527123 2.491982 0.000000 0.8964910 0.1530544 0.1425597 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8554 LenP2D= 26772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.38D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1087.53095325001 -1087.47914601492 0.051807235089 -1087.81940769277 -0.340261677847 -1087.83579615321 -0.016388460443 -1087.90086039259 -0.065064239378 -1087.90774639079 -0.006885998205 -1087.90832483936 -0.000578448564 -1087.90836814911 -0.000043309750 -1087.90838290704 -0.000014757930 -1087.90829432910 0.000088577938 -1087.90829441437 -0.000000085276 -1087.90829454436 -0.000000129983 -1087.90829462925 -0.000000084891 -1087.90829464227 -0.000000013019 -1087.90829464304 -0.000000000771 -1087.90829464306 -0.000000000024 -1087.90829464308 -0.000000000016 -1087.90829464 17 1.084841829156e+03 -5.091141145147e+03 1.648389685517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80368608e-01 -1.05813463e+00 -3.88781921e-02 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 16 8 7 7 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 1 0.002407843 0.035056730 -0.005029791 0.036293460 -0.031219047 0.008219311 -0.002875029 -0.003259773 0.002753821 0.007598478 0.027623759 -0.006979538 -0.014047973 0.002820654 0.007247726 0.006432749 0.003164749 0.018481904 0.000677442 -0.019619453 0.009857988 0.002842657 -0.018812218 0.000361678 0.009304624 0.009768535 0.001620517 0.007498990 -0.010193481 -0.006406118 0.012941923 0.038002476 -0.009382374 -0.021830439 -0.036195101 0.008941477 -0.038816808 0.003457858 -0.001329845 0.004646388 -0.003247995 0.000913418 -0.006854439 0.005281171 -0.001441881 -0.002968557 -0.014327513 0.003577329 -0.007073245 0.010000945 -0.002602503 0.000525767 0.006943336 -0.013462772 0.004817742 0.003072378 0.003423665 -0.000856149 -0.007963903 -0.001568642 0.003853476 0.003181895 -0.014297294 -0.008569120 0.004659399 0.000896360 0.001597298 0.004802286 -0.014258827 0.001643164 -0.002308445 0.003324444 0.002132851 -0.006862348 -0.000908237 -0.002858224 0.005932353 -0.000121654 -0.003748694 -0.002356081 0.003913067 0.006597762 0.001408014 0.000850406 0.006640661 -0.000253894 0.000212508 -0.000739471 0.001371680 0.005707934 -0.001816706 -0.005551301 -0.003613982 0.003710021 -0.005964898 0.001586800 -0.001367657 0.005968495 -0.001525479 -0.002464238 -0.004592064 0.001143179 -0.005276546 0.000210802 -0.000104598 0.038816808 0.011272670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.93412376261 -1087.93413956791 -0.000015805296 -1087.93413954622 0.000000021691 -1087.93413964619 -0.000000099974 -1087.93413965821 -0.000000012019 -1087.93413966208 -0.000000003874 -1087.93413966235 -0.000000000263 -1087.93413966239 -0.000000000044 -1087.93413966 8 1.083436519290e+03 -5.033953472211e+03 1.620886529138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 0.74107 1.22730 0.97841 1.00684 1.09294 0.83929 1.78785 1.80026 1.80666 0.21201 0.21040 0.20951 0.57074 0.72559 0.80597 0.26845 0.64191 0.80459 1.13245 0.85918 0.95898 0.91036 1.10225 1.10642 1.19130 0.28341 0.29577 0.40171 1.15938 0.83095 0.82670 0.75270 0.96470 0.96568 1.08136 0.14011 0.12544 0.25742 1.15980 0.83026 0.88843 0.77032 0.90479 1.06004 0.94817 -0.12019 0.28777 0.28476 1.17432 0.81421 0.72826 0.65257 0.83020 0.86988 0.93419 0.03134 0.13232 0.17785 1.17436 0.81427 0.73434 0.61527 0.82194 0.92155 0.87756 0.11685 0.16232 0.09239 1.17436 0.81426 0.73462 0.61740 0.93760 0.83643 0.84532 0.18459 0.05447 0.13340 1.17442 0.81406 0.72907 0.77012 0.82055 0.85783 0.93743 0.07095 0.17866 0.28948 1.17426 0.81435 0.72722 0.67813 0.91745 0.91745 0.86977 0.21313 0.21723 0.13866 1.17426 0.81435 0.72721 0.67557 0.92169 0.87144 0.91179 0.22597 0.14237 0.20200 1.17453 0.81398 0.79076 0.49615 0.92150 0.76389 0.81718 -0.01317 0.18436 0.21310 1.17439 0.81388 0.77236 0.30227 0.73087 0.94421 0.88208 -0.00741 -0.00537 0.13206 1.17434 0.81398 0.76449 0.37706 0.93370 0.83973 0.82896 -0.05973 0.12228 0.19139 1.17434 0.81415 0.74874 0.55037 0.91970 0.89127 0.81921 0.05808 0.16715 0.21366 1.17438 0.81410 0.75211 0.55223 0.90770 0.89985 0.80834 0.08354 0.13996 0.19580 1.17442 0.81418 0.75503 0.52341 0.90267 0.88974 0.80735 0.00003 0.12908 0.21700 1.17441 0.81418 0.75461 0.52451 0.93815 0.86660 0.79866 0.14849 0.02458 0.17695 0.51164 0.27382 0.51527 0.25787 0.51777 0.27321 0.51303 0.29424 0.51784 0.27351 0.51273 0.29195 0.50807 0.19749 0.51027 0.20967 0.51232 0.27763 0.50897 0.26214 0.50919 0.28137 0.51224 0.27914 0.50891 0.26296 0.50922 0.28144 0.51136 0.23783 0.51218 0.23231 0.51508 0.25476 0.51529 0.25525 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 S O N N 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 H 0.270208 -0.241828 -0.104430 -0.014140 -0.345149 -0.330850 -0.332448 -0.642574 -0.667634 -0.666634 -0.162284 0.260667 0.013799 -0.356667 -0.328011 -0.212896 -0.221143 0.214536 0.226858 0.209012 0.192721 0.208648 0.195321 0.294444 0.280061 0.210050 0.228894 0.209433 0.208621 0.228132 0.209344 0.250809 0.255510 0.230161 0.229460 0.00000 9.86650614e-01 -8.98898502e-01 3.29357589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5078 -2.2848 0.8371 3.4943 -88.2854 -111.8130 -112.0452 5.8673 -6.1265 1.0765 15.7624 -7.7651 -7.9973 5.8673 -6.1265 1.0765 -94.1771 -48.7986 43.6893 -21.6618 -17.0924 23.6223 -13.9609 -19.1251 25.5857 13.8248 -7780.6257 -1198.5535 -692.7604 102.8456 124.7438 122.8552 83.3284 185.3385 88.7252 -1604.3462 -1583.1873 -302.3108 -12.9108 17.9296 44.9740 0 -1087.9341397 9.534E-9 2.283E-5 11.7189842,-5.7731861,-5.9457982,4.3621892,-4.5549054,0.8003652 C01 [X(C13H18N2O1S1)] 0.9866506 -0.8988985 0.3293576 @ 0.000043001 -0.000021255 0.000021346 -0.000047859 -0.000083936 0.000053415 -0.000031335 -0.000019507 0.000022846 0.000001094 -0.000019025 -0.000004425 -0.000024032 0.000029519 -0.000008551 0.000037700 0.000029866 0.000042943 0.000006927 -0.000044169 -0.000019020 -0.000026415 0.000023531 -0.000020711 0.000005446 0.000010476 -0.000002216 0.000009746 -0.000004144 -0.000006314 -0.000007809 0.000097408 -0.000049622 0.000088010 -0.000033923 0.000009558 -0.000052725 0.000029403 -0.000001525 -0.000017523 0.000010515 -0.000008962 0.000005956 -0.000010079 0.000007787 0.000002812 -0.000007718 0.000004205 0.000003575 0.000000406 -0.000003551 0.000005758 0.000008836 -0.000016087 0.000004450 -0.000004384 0.000005804 -0.000004335 0.000002239 -0.000004574 0.000003977 0.000009042 -0.000009248 -0.000010066 0.000009862 -0.000002417 0.000005755 0.000011407 -0.000011340 -0.000005213 -0.000002780 -0.000000324 0.000009602 -0.000013929 0.000008465 -0.000003969 -0.000004722 -0.000002218 -0.000002398 -0.000004085 0.000000585 0.000003136 -0.000001514 -0.000003184 -0.000002700 0.000007288 -0.000001619 -0.000003948 0.000003523 0.000000153 -0.000000923 0.000008749 -0.000005182 0.000006378 -0.000005664 0.000000142 0.000001774 0.000000995 0.000000080 -0.000001519 -0.000003698 0.000000072 -0.000002329 -0.000008533 0.000003688 232.2168999999999 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000016093 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.2168999999999 0 1 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4649.inp" -scrdir="/scratch/" chk=000016093-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 000016093 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 32 16 14 14 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 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 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 (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| 0.000200 0.000050 0.103034 0.029279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585040e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.6963566250 214 492 214 67 67 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 35 35 35 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 0 232.2168999999999 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777442 0.000000 4.146088 5.174921 0.000000 2.781732 2.333091 6.607395 0.000000 2.798726 4.421683 1.481713 5.442339 0.000000 5.223266 6.431185 1.487516 7.769159 2.487499 0.000000 4.837918 5.683291 1.488763 7.184400 2.477800 2.492642 0.000000 1.914460 2.886918 2.463203 4.147121 1.538903 3.706811 3.226853 0.000000 5.483812 6.487919 2.523146 7.819077 3.163255 1.540513 3.817545 4.066195 0.000000 6.047994 6.321652 2.526635 8.135446 3.799339 3.185896 1.540588 4.267523 4.301801 0.000000 1.783999 1.443533 5.308971 1.321164 4.208335 6.500873 5.903656 2.845958 6.603765 6.840538 0.000000 3.940990 1.421645 6.578828 2.325450 5.838703 7.825456 7.037797 4.306778 7.803758 7.575520 2.239353 0.000000 3.931254 2.299146 7.311913 1.424094 6.334072 8.526619 7.822857 4.885082 8.508849 8.560115 2.177370 1.424022 0.000000 5.254829 2.536351 7.381107 3.666692 6.853953 8.618994 7.755947 5.320839 8.543915 8.047267 3.615748 1.398087 2.492100 0.000000 5.279634 3.631302 8.714675 2.576218 7.741650 9.925389 9.200981 6.293869 9.861497 9.890500 3.563843 2.450986 1.409589 2.906686 0.000000 6.304983 3.753983 8.763495 4.211458 8.159564 9.997412 9.136138 6.621299 9.884280 9.444933 4.555424 2.383171 2.810051 1.417599 2.477577 0.000000 6.313031 4.169411 9.341873 3.793336 8.537346 10.571975 9.768707 7.024701 10.465723 10.264396 4.533384 2.766858 2.412637 2.478546 1.414298 1.422885 0.000000 2.894584 4.898087 2.165382 5.613193 1.116766 3.083328 2.609252 2.191720 4.025351 4.117351 4.475270 6.280866 6.626716 7.375123 8.013692 8.629554 8.901819 0.000000 2.993739 4.859096 2.121033 5.638883 1.104765 2.508426 3.379886 2.168172 2.759193 4.632893 4.492385 6.234436 6.614127 7.300759 7.997518 8.560997 8.858446 1.783122 0.000000 6.162871 7.142791 2.103620 8.650028 3.401710 1.104874 2.542668 4.519881 2.162748 2.739180 7.353643 8.516290 9.323111 9.197794 10.716120 10.601825 11.276421 3.904671 3.586300 0.000000 5.385102 7.011804 2.162499 8.079210 2.705270 1.119109 2.957464 4.162535 2.189993 3.903923 6.867808 8.425348 8.981897 9.334893 10.385490 10.684311 11.146801 2.961706 2.541818 1.780951 0.000000 4.294796 5.034450 2.107994 6.468770 2.517475 3.407022 1.106192 2.859503 4.618743 2.163147 5.234757 6.342016 7.083514 7.086412 8.434399 8.426982 9.012355 2.448840 3.588524 3.617009 3.801983 0.000000 5.382658 6.588193 2.160789 7.877614 2.955941 2.694155 1.119011 4.001584 4.203514 2.189960 6.639163 7.955917 8.633857 8.748697 10.015992 10.107640 10.666028 2.739389 3.724042 2.646871 2.756789 1.780976 0.000000 2.491575 2.718479 2.773504 4.254886 2.190677 3.811950 3.768777 1.099371 3.776106 4.541413 2.981187 4.072385 4.799770 4.954878 6.173309 6.278348 6.784546 3.108540 2.482356 4.605183 4.449102 3.591244 4.657707 0.000000 2.480028 2.742848 2.726385 4.288335 2.203894 4.163636 2.984298 1.100740 4.737713 3.852889 3.005058 4.108278 4.839396 4.991291 6.217402 6.320196 6.829866 2.597116 3.100922 4.779653 4.694747 2.328175 3.850744 1.796913 0.000000 4.828371 6.022328 2.823326 7.114149 2.913983 2.205952 4.276180 3.701435 1.105314 5.005729 5.974890 7.309885 7.878508 8.151850 9.209760 9.435077 9.898189 3.803542 2.196545 3.099804 2.579546 4.889811 4.686527 3.361929 4.568654 0.000000 5.723288 6.233697 2.781129 7.811232 3.587654 2.182148 3.981538 4.139817 1.103728 4.139638 6.581034 7.477481 8.326205 8.060019 9.643784 9.408237 10.109687 4.577403 3.377378 2.499872 3.106405 4.737955 4.588174 3.630247 4.687032 1.786177 0.000000 6.468999 7.568232 3.473856 8.830854 4.135010 2.188010 4.633669 5.141555 1.105981 5.018722 7.644008 8.869651 9.548641 9.600541 10.889451 10.928733 11.503155 4.882832 3.624968 2.506460 2.505869 5.530615 4.842234 4.859815 5.825858 1.783692 1.796425 0.000000 6.759229 7.128533 2.830841 8.950425 4.271396 2.944999 2.205940 4.940224 3.967088 1.104984 7.636355 8.401111 9.398584 8.856349 10.742223 10.267424 11.111962 4.669568 4.913414 2.164378 3.681527 3.100325 2.575372 5.087016 4.707639 4.852188 3.798296 4.483742 0.000000 5.893464 5.706118 2.781810 7.708109 3.953260 3.611780 2.182551 4.045959 4.419200 1.103745 6.423662 6.877345 7.974084 7.214024 9.262271 8.611194 9.520691 4.466067 4.788416 3.298886 4.507257 2.505266 3.106849 4.123194 3.544987 5.052400 4.009121 5.236947 1.785700 0.000000 6.697360 6.915139 3.476248 8.695488 4.611693 4.155216 2.187417 5.029829 5.366392 1.105986 7.441826 8.107279 9.086804 8.528747 10.380731 9.891495 10.721479 4.727377 5.523376 3.641486 4.727350 2.500606 2.509116 5.421233 4.450306 6.068095 5.237286 6.036241 1.783698 1.796553 0.000000 5.640260 2.868534 7.118784 4.509903 6.809988 8.332344 7.430236 5.324972 8.254373 7.523271 4.187792 2.187569 3.486160 1.093122 3.999790 2.201568 3.477235 7.413615 7.318291 8.802100 9.142582 6.828485 8.476465 4.873661 4.903724 7.987799 7.660831 9.299553 8.294608 6.606133 7.990303 0.000000 5.682843 4.480484 9.397961 2.902335 8.313297 10.579061 9.908435 6.941436 10.519731 10.703536 4.111075 3.448712 2.181641 4.000112 1.093434 3.475308 2.197263 8.497928 8.501129 11.423513 10.951367 9.127871 10.656303 6.894522 6.939064 9.799207 10.385184 11.523846 11.558463 10.139091 11.191033 5.093206 0.000000 7.323982 4.682531 9.515336 5.305540 9.025615 10.736293 9.839991 7.492910 10.594765 10.007540 5.599598 3.383002 3.904891 2.172155 3.458641 1.095093 2.180207 9.536157 9.453500 11.273270 11.484814 9.152243 10.845650 7.093799 7.135048 10.205797 10.034496 11.626806 10.810379 9.109493 10.418580 2.529458 4.368434 0.000000 7.338451 5.263839 10.436906 4.722751 9.620553 11.662814 10.854377 8.112984 11.533603 11.335011 5.570184 3.861793 3.409012 3.458005 2.171385 2.176465 1.095202 9.967323 9.924311 12.368976 12.232951 10.083953 11.747285 7.869885 7.917047 10.949406 11.167589 12.562142 12.187532 10.578403 11.770965 4.368712 2.527123 2.491982 0.000000 C13H18N2OS 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 0 232.2168999999999 AuxInfo=1/0/N:9,10,6,7,17,16,15,14,5,8,13,12,11,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:35SONN2CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s6;s7;s1s2s4;s2;s4s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8964911 0.1530544 0.1425598 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= 10153 NPrTT= 50496 LenC2= 8554 LenP2D= 26772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.38D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1087.57523640859 -1087.00993403611 0.565302372480 -1087.74005659134 -0.730122555234 -1087.91607948121 -0.176022889866 -1087.92516798787 -0.009088506657 -1087.93256003711 -0.007392049241 -1087.93398071477 -0.001420677660 -1087.93406845072 -0.000087735952 -1087.93409307153 -0.000024620809 -1087.93415243324 -0.000059361716 -1087.93415118935 0.000001243890 -1087.93415292987 -0.000001740513 -1087.93415291214 0.000000017722 -1087.93415293847 -0.000000026330 -1087.93415294011 -0.000000001631 -1087.93415294026 -0.000000000151 -1087.93415294032 -0.000000000066 -1087.93415294 17 1.083436575608e+03 -5.033953918558e+03 1.620886833385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605979. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 4.81D+02 1.52D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 1.56D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 8.40D-01 9.70D-02. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 5.43D-04 2.32D-03. 65 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 9.78D-08 2.96D-05. 10 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 6.79D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.16D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.510 13.728 169.805 4.301 10.928 112.037 442.491 18.834 336.697 8.448 40.108 175.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.200S 2017-04-21T16:54:28.000+02:00 -88.11164 -18.83726 -14.00779 -13.99564 -10.01278 -9.96903 -9.94415 -9.93525 -9.93496 -9.92590 -9.92489 -9.92181 -9.91575 -9.91448 -9.91257 -9.88695 -9.88681 -7.71274 -5.73625 -5.73047 -5.72205 -1.03042 -0.85887 -0.84395 -0.78588 -0.74805 -0.69549 -0.69187 -0.68716 -0.66411 -0.63342 -0.57273 -0.56562 -0.56495 -0.55341 -0.52972 -0.51327 -0.47044 -0.45342 -0.44303 -0.44142 -0.42183 -0.41885 -0.40794 -0.40241 -0.39737 -0.39056 -0.37715 -0.36427 -0.35826 -0.34137 -0.34092 -0.33343 -0.32716 -0.32064 -0.31732 -0.31443 -0.31354 -0.30378 -0.30062 -0.29856 -0.29251 -0.24758 -0.23882 -0.22316 -0.19702 -0.16862 -0.06009 -0.03486 -0.01869 -0.00617 0.01019 0.07284 0.08023 0.08147 0.08928 0.09829 0.10033 0.10480 0.11188 0.11635 0.12831 0.13295 0.13890 0.14007 0.14668 0.15037 0.15376 0.15977 0.16687 0.16736 0.17651 0.18024 0.18153 0.18329 0.18846 0.20355 0.20445 0.21431 0.22092 0.22541 0.23623 0.25444 0.25912 0.26160 0.26353 0.27023 0.27989 0.28480 0.29083 0.30184 0.30390 0.30766 0.32054 0.32709 0.33006 0.33486 0.34303 0.35104 0.35762 0.36703 0.37505 0.37739 0.37985 0.39767 0.39821 0.40194 0.40472 0.42003 0.42301 0.42732 0.43352 0.44268 0.44957 0.45801 0.46623 0.47671 0.48808 0.48985 0.50324 0.54411 0.57144 0.58684 0.59673 0.61014 0.61339 0.62137 0.63557 0.63812 0.67544 0.69204 0.70370 0.72770 0.74932 0.78510 0.79915 0.81828 0.87386 0.88276 0.89138 0.89859 0.90331 0.91489 0.92478 0.94368 0.94953 0.96083 0.98540 0.99035 1.01219 1.04273 1.04641 1.05568 1.06750 1.08105 1.08899 1.11138 1.11178 1.12467 1.12883 1.15468 1.18408 1.18953 1.19241 1.21911 1.26682 1.29202 1.35840 1.39167 1.44551 1.45589 1.50475 1.75052 5.11286 5.12743 5.25094 7.44575 22.30399 22.43294 22.48857 22.52154 22.53561 22.54729 22.56268 22.61693 22.62466 22.63823 22.64328 22.65605 22.76075 31.53036 31.53905 41.51398 191.70753 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 S O N N 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 H 0.270132 -0.241850 -0.104300 -0.014163 -0.345081 -0.330886 -0.332648 -0.642742 -0.667573 -0.666702 -0.162154 0.260638 0.013844 -0.356649 -0.328028 -0.212910 -0.221178 0.214535 0.226833 0.209017 0.192721 0.208714 0.195348 0.294475 0.280102 0.210045 0.228868 0.209434 0.208656 0.228167 0.209369 0.250808 0.255513 0.230163 0.229478 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 S O N N C C C C C C C C C C C C C 0.270132 -0.241850 -0.104300 -0.014163 0.096288 0.070852 0.071414 -0.068165 -0.019226 -0.020509 -0.162154 0.260638 0.013844 -0.105840 -0.072515 0.017253 0.008301 0.00000 -9.94207054e-01 9.42911135e-01 1.12104341e-01 2.74510366e+02 1.37280621e+01 1.69805344e+02 4.30140736e+00 1.09275719e+01 1.12036521e+02 -6.2464 -2.5245 -0.0013 -0.0010 0.0010 7.3931 9.9681 21.0189 36.4738 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 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 7.4105 20.9652 36.2652 50.3300 77.7185 81.7883 93.3576 106.1484 156.3840 171.6725 206.0954 219.4086 241.9417 275.1933 293.1300 296.5317 312.5366 393.6748 405.1977 422.8381 443.8759 477.8895 481.1380 570.5790 581.1302 608.1877 631.3273 661.8687 746.1576 747.3811 758.1570 775.6294 776.6760 795.2378 800.3980 826.3393 859.0158 861.2742 911.7735 937.3770 977.7976 985.7142 999.0095 1004.6576 1010.8404 1052.5633 1075.4458 1079.6882 1084.8013 1095.2621 1097.0341 1140.5032 1151.8801 1163.7498 1207.3235 1224.3710 1226.8187 1246.8676 1277.6155 1282.3067 1294.3987 1305.1757 1363.0703 1366.4077 1377.9688 1387.8542 1390.3906 1395.7618 1433.0102 1444.4719 1454.7987 1461.3001 1464.8059 1468.7322 1470.6152 1479.3350 1486.2166 1486.5826 1492.2879 1605.3201 1618.2458 2862.9035 2869.9815 2893.7584 2983.2045 2985.6755 3025.0648 3039.6615 3044.9839 3055.8663 3075.7792 3078.2531 3093.0687 3093.9313 3138.7316 3140.6993 3156.5768 3175.1958 3181.9501 3.6921 5.1255 4.1790 3.6155 2.4963 1.9810 2.4481 8.1866 1.6765 2.7292 1.9408 1.6360 6.2358 1.9547 6.6347 2.3795 2.9271 4.2053 5.6075 3.0271 2.8196 3.9175 3.9798 3.9508 8.9492 7.1807 9.3610 5.9525 3.1368 2.5162 1.4627 1.3649 3.7938 1.1377 1.2286 11.6702 1.3829 7.1503 1.8966 1.3782 1.3018 2.3906 2.9205 1.3915 3.4175 3.2357 2.0038 2.5685 2.2313 2.1047 1.6595 1.4907 1.5171 1.8582 2.2473 1.7725 2.8344 1.2539 1.4666 1.1169 1.2308 1.2487 1.3295 1.3298 1.3535 1.2335 1.2342 4.8464 3.0143 1.0886 2.8509 1.0560 1.0561 6.2739 1.0937 1.0552 1.0703 1.0732 1.0752 7.5327 8.0231 1.0719 1.0713 1.0706 1.0358 1.0358 1.0879 1.0876 1.0881 1.0589 1.0983 1.0982 1.1004 1.1004 1.0862 1.1095 1.0916 1.0955 1.0991 0.0001 0.0013 0.0032 0.0054 0.0089 0.0078 0.0126 0.0543 0.0242 0.0474 0.0486 0.0464 0.2151 0.0872 0.3359 0.1233 0.1685 0.3840 0.5424 0.3189 0.3273 0.5271 0.5428 0.7578 1.7807 1.5649 2.1983 1.5364 1.0289 0.8281 0.4954 0.4838 1.3483 0.4239 0.4637 4.6951 0.6012 3.1251 0.9290 0.7135 0.7333 1.3686 1.7173 0.8275 2.0574 2.1121 1.3655 1.7641 1.5471 1.4876 1.1767 1.1424 1.1860 1.4827 1.9300 1.5655 2.5135 1.1485 1.4104 1.0820 1.2150 1.2533 1.4553 1.4628 1.5142 1.3999 1.4058 5.5628 3.6470 1.3382 3.5550 1.3286 1.3351 7.9739 1.3936 1.3605 1.3929 1.3974 1.4107 11.4374 12.3788 5.1763 5.1991 5.2818 5.4314 5.4401 5.8656 5.9204 5.9443 5.8263 6.1219 6.1312 6.2026 6.2064 6.3050 6.4484 6.4081 6.5074 6.5565 0.4275 0.1348 0.3674 0.5354 0.1557 0.4175 1.2325 1.3717 0.3089 1.5740 1.3363 1.7877 0.2533 3.3411 0.1928 1.3876 4.0005 1.8284 7.9624 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