Gaussian 09 GINC-KIMIK2070 CBGUSER 000038047 EM64L-G09RevD.01 6-May-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 228.16199999999986 0 1 AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19056.inp" -scrdir="/scratch/" chk=000038047.chk nprocshared=4 mem=3GB #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 000038047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 15 15 5 6 10 12 31 32 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 15 16 17 29 18 30 18 33 34 1.4038 1.3832 1.2277 1.4638 1.4639 1.3646 1.3705 1.0113 1.0124 1.5276 1.0968 1.0969 1.5274 1.0969 1.0968 1.5276 1.0957 1.0963 1.5276 1.0968 1.0956 1.0956 1.0969 1.4785 1.3512 1.3934 1.4049 1.488 1.3979 1.4011 1.0871 1.3891 1.0861 1.3915 1.0864 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 12 12 31 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 11 10 10 13 4 4 10 1 1 11 11 11 17 1 1 2 13 13 18 14 14 18 16 16 17 1 3 3 3 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 6 10 10 31 32 32 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 13 14 14 10 15 15 11 16 16 17 29 29 2 12 12 18 30 30 18 33 33 17 34 34 121.8208 115.3433 122.2421 122.2551 119.9442 119.9879 120.0572 109.9103 109.3846 111.0841 110.1492 109.2335 107.0377 109.9251 111.0762 109.4619 109.207 110.057 107.0708 111.3103 109.6689 109.8499 109.6857 109.3093 106.9145 111.3293 109.6589 109.7414 109.2401 109.7697 107.0009 110.7888 109.8942 109.5317 109.8899 109.5264 107.1355 118.1948 122.4834 119.3218 118.7423 124.4357 116.822 124.4729 113.9577 121.5695 121.1687 116.0992 122.732 121.2062 121.1141 117.6795 120.7923 117.3764 121.8313 119.3521 120.6752 119.9727 120.3686 119.7219 119.9096 119.519 120.2682 120.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 15 15 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 31 31 32 32 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 12 12 3 3 11 11 10 10 14 14 10 10 13 13 4 4 10 10 1 1 11 11 11 11 29 29 13 13 30 30 14 14 33 33 1 1 1 1 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 16 2 12 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 10 15 10 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 14 13 14 4 15 4 15 1 16 1 16 17 29 17 29 1 2 1 2 18 30 18 30 18 33 18 33 17 34 17 34 16 34 16 34 0.1448 -179.7969 179.8045 -0.267 56.9181 -64.1344 177.9252 -127.5781 111.3694 -6.571 -56.8877 -177.8664 64.1091 127.6092 6.6305 -111.394 -89.9953 89.9495 85.1989 -94.8563 0.9961 -179.0512 179.8094 -0.2379 -53.923 -175.4851 67.2873 66.6689 -54.8932 -172.1208 -176.0363 62.4016 -54.826 53.862 -67.1453 175.5918 175.9578 54.9504 -62.3125 -66.7765 172.2162 54.9533 53.8001 175.4271 -67.1319 175.3524 -63.0206 54.4204 -67.7256 53.9013 171.3424 -53.7724 -175.4019 67.1627 67.4798 -54.1497 -171.5851 -175.4857 62.8848 -54.5506 179.7626 -0.2786 -0.184 179.7748 0.0621 -179.8872 -179.9937 0.057 0.0877 -179.9745 -179.8742 0.0636 179.978 0.1602 -0.0625 -179.8803 -179.7889 0.1387 0.1653 -179.9071 179.9095 -0.0644 -0.0313 179.9948 0.0303 -179.9449 179.8542 -0.121 -0.0044 -179.9999 179.9697 -0.0258 0.0045 180.0 179.9797 -0.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9053 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00593 0.00679 0.00700 0.00978 0.01283 0.01674 0.01808 0.01851 0.01925 0.02027 0.02052 0.02055 0.02099 0.02134 0.02172 0.02184 0.02187 0.02218 0.02363 0.02619 0.02849 0.04158 0.04447 0.04563 0.04834 0.04939 0.05075 0.05651 0.06018 0.06222 0.06837 0.08022 0.08026 0.08068 0.08215 0.09030 0.09170 0.09552 0.12023 0.12229 0.14629 0.15647 0.15846 0.15896 0.16001 0.16017 0.16085 0.16501 0.20098 0.21331 0.21973 0.22587 0.22761 0.24345 0.24738 0.24849 0.25089 0.25465 0.27995 0.28408 0.28827 0.28971 0.30313 0.31970 0.33849 0.34008 0.34027 0.34047 0.34062 0.34130 0.34144 0.34166 0.34220 0.34407 0.34796 0.35107 0.35246 0.35302 0.35410 0.36101 0.37501 0.39023 0.41307 0.43293 0.44014 0.44869 0.45553 0.45780 0.45973 0.47168 0.47848 0.51185 0.52684 0.55755 0.87596 RFO step: Lambda=-8.11209422D-08. 1 2 0.00081901 0.00000033 0.00000155 0.00000153 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 A64 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 D96 2.66802 2.67287 2.36910 2.81073 2.81115 2.73026 2.59987 1.92647 1.92380 2.91732 2.11174 2.08747 2.91713 2.08744 2.11167 2.92368 2.09205 2.09348 2.92360 2.09348 2.09207 2.09032 2.09770 2.75215 2.64498 2.69943 2.70022 2.79611 2.65831 2.65605 2.06585 2.66251 2.06729 2.68362 2.06968 2.06862 2.12808 1.99470 2.04401 2.04296 2.04828 2.08250 2.15240 1.92244 1.95434 1.88842 1.89626 1.93127 1.87075 1.92246 1.88828 1.95375 1.93157 1.89640 1.87103 1.93357 1.90741 1.90199 1.93034 1.91199 1.87748 1.93347 1.90214 1.90733 1.91221 1.93024 1.87739 1.93087 1.92675 1.90674 1.92681 1.90663 1.86469 2.17398 2.02856 2.08064 2.07519 2.17330 2.03470 2.14612 2.00557 2.13149 2.11316 2.02490 2.14513 2.11477 2.08030 2.08811 2.07918 2.03781 2.16619 2.07773 2.07565 2.12981 2.10410 2.08899 2.09010 2.08995 2.09277 2.10046 0.00001 -3.14149 3.14125 -0.00022 1.00113 -1.11106 3.11423 -2.79777 1.37322 -0.68467 -1.00128 -3.11468 1.11070 2.79721 0.68381 -1.37400 -1.23173 1.91046 1.23431 -1.90669 0.00022 -3.14109 -3.14150 0.00038 -0.95835 -3.08956 1.14647 1.18824 -0.94297 -2.99013 -3.04562 1.10635 -0.94081 0.95852 -1.14660 3.08948 3.04582 0.94070 -1.10640 -1.18745 2.99062 0.94352 0.95694 3.09497 -1.14260 3.07469 -1.07046 0.97516 -1.14192 0.99611 3.04173 -0.95703 -3.09503 1.14258 1.14210 -0.99590 -3.04148 -3.07454 1.07064 -0.97494 -3.14111 0.00029 -0.00013 3.14126 -0.00035 3.14094 -3.14138 -0.00009 0.00017 -3.14151 -3.14124 0.00026 3.14145 -0.00013 -0.00033 3.14127 3.14157 0.00010 0.00026 -3.14121 3.14150 -0.00012 0.00000 3.14157 0.00015 -3.14155 -3.14145 0.00003 -0.00019 3.14151 3.14143 -0.00006 0.00012 -3.14158 -3.14136 0.00012 -0.00002 0.00003 -0.00011 0.00004 0.00001 -0.00010 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00004 -0.00004 -0.00011 -0.00001 0.00006 -0.00006 0.00006 0.00007 -0.00012 0.00009 0.00004 -0.00002 -0.00007 0.00009 0.00004 -0.00010 0.00006 -0.00003 0.00009 -0.00006 -0.00002 0.00009 -0.00007 -0.00002 -0.00015 0.00016 0.00000 -0.00004 0.00004 -0.00003 -0.00005 0.00009 0.00003 -0.00005 0.00001 -0.00003 -0.00005 0.00046 0.00019 0.00000 -0.00011 -0.00008 0.00019 0.00007 0.00010 0.00010 0.00020 0.00023 -0.00005 0.00005 0.00008 0.00114 0.00112 0.00126 0.00125 -0.00105 -0.00139 0.00097 0.00063 -0.00012 -0.00024 -0.00019 -0.00010 -0.00021 -0.00016 0.00004 -0.00007 -0.00003 -0.00008 0.00000 0.00008 -0.00013 -0.00005 0.00003 -0.00017 -0.00009 -0.00001 -0.00001 -0.00017 -0.00005 0.00007 -0.00009 0.00003 0.00006 -0.00010 0.00001 0.00013 0.00025 0.00017 0.00005 0.00018 0.00010 -0.00003 0.00010 0.00001 -0.00022 -0.00020 -0.00020 -0.00019 0.00003 0.00039 0.00002 0.00038 0.00003 0.00005 0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00003 -0.00032 -0.00037 -0.00065 -0.00003 -0.00004 -0.00005 -0.00006 -0.00008 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00002 0.00007 0.00005 0.00000 -0.00002 2.66793 2.67304 2.36893 2.81083 2.81118 2.73003 2.59993 1.92646 1.92380 2.91728 2.11174 2.08748 2.91708 2.08746 2.11168 2.92369 2.09207 2.09353 2.92361 2.09354 2.09210 2.09033 2.09768 2.75211 2.64491 2.69948 2.70009 2.79615 2.65830 2.65614 2.06589 2.66257 2.06730 2.68359 2.06968 2.06864 2.12817 1.99465 2.04404 2.04309 2.04839 2.08257 2.15223 1.92240 1.95432 1.88831 1.89638 1.93128 1.87079 1.92251 1.88827 1.95376 1.93147 1.89648 1.87100 1.93366 1.90739 1.90192 1.93039 1.91193 1.87748 1.93360 1.90205 1.90736 1.91212 1.93028 1.87735 1.93076 1.92675 1.90680 1.92674 1.90669 1.86476 2.17385 2.02865 2.08068 2.07517 2.17323 2.03479 2.14616 2.00546 2.13156 2.11313 2.02499 2.14506 2.11475 2.08039 2.08804 2.07916 2.03766 2.16636 2.07772 2.07561 2.12986 2.10406 2.08893 2.09019 2.08998 2.09273 2.10048 -0.00002 -3.14154 -3.14147 -0.00003 1.00112 -1.11118 3.11414 -2.79759 1.37330 -0.68457 -1.00118 -3.11447 1.11094 2.79715 0.68386 -1.37391 -1.23059 1.91159 1.23557 -1.90543 -0.00083 3.14071 -3.14053 0.00101 -0.95847 -3.08980 1.14627 1.18815 -0.94318 -2.99029 -3.04558 1.10628 -0.94084 0.95844 -1.14660 3.08956 3.04569 0.94065 -1.10637 -1.18762 2.99053 0.94351 0.95693 3.09480 -1.14265 3.07476 -1.07055 0.97518 -1.14186 0.99601 3.04174 -0.95690 -3.09477 1.14275 1.14215 -0.99573 -3.04139 -3.07458 1.07074 -0.97493 -3.14133 0.00008 -0.00034 3.14108 -0.00032 3.14133 -3.14136 0.00029 0.00021 -3.14146 -3.14122 0.00029 3.14147 -0.00016 -0.00030 3.14126 3.14154 -0.00021 -0.00011 3.14133 3.14147 -0.00016 -0.00005 3.14151 0.00007 -3.14156 -3.14149 0.00006 -0.00019 3.14152 3.14143 -0.00003 0.00018 -3.14153 -3.14137 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.002826 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 13 15 15 5 6 10 12 31 32 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 15 16 17 29 18 30 18 33 34 1.4119 1.4144 1.2537 1.4874 1.4876 1.4448 1.3758 1.0194 1.018 1.5438 1.1175 1.1046 1.5437 1.1046 1.1174 1.5471 1.1071 1.1078 1.5471 1.1078 1.1071 1.1062 1.1101 1.4564 1.3997 1.4285 1.4289 1.4796 1.4067 1.4055 1.0932 1.4089 1.094 1.4201 1.0952 1.0947 -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 A64 13 5 5 6 12 12 31 3 3 3 7 7 19 3 3 3 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 11 10 10 13 4 4 10 1 1 11 11 11 17 1 1 2 13 13 18 14 14 18 16 16 17 1 3 3 3 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 6 10 10 31 32 32 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 13 14 14 10 15 15 11 16 16 17 29 29 2 12 12 18 30 30 18 33 33 17 34 34 121.9297 114.2878 117.1133 117.0531 117.358 119.3182 123.3237 110.1477 111.9755 108.1988 108.6479 110.6537 107.1859 110.1488 108.1907 111.9418 110.671 108.6558 107.2019 110.7854 109.2863 108.9757 110.6004 109.5492 107.5714 110.7798 108.9844 109.2818 109.5616 110.5944 107.5667 110.6307 110.3948 109.2481 110.3979 109.2416 106.8391 124.5597 116.2282 119.2121 118.8995 124.5207 116.5798 122.9638 114.9106 122.1256 121.0751 116.0182 122.9067 121.1675 119.1924 119.64 119.1284 116.758 124.1136 119.045 118.9257 122.0293 120.5558 119.69 119.7541 119.7452 119.9071 120.3478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 15 15 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 31 31 32 32 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 12 12 3 3 11 11 10 10 14 14 10 10 13 13 4 4 10 10 1 1 11 11 11 11 29 29 13 13 30 30 14 14 33 1 1 1 1 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 13 13 15 15 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 16 2 12 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 10 15 10 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 14 13 14 4 15 4 15 1 16 1 16 17 29 17 29 1 2 1 2 18 30 18 30 18 33 18 33 17 34 17 34 16 34 16 0.0006 -179.9943 -180.0194 -0.0127 57.3604 -63.6591 178.4322 -160.3007 78.6798 -39.2289 -57.3692 -178.4579 63.6385 160.2681 39.1795 -78.7241 -70.5727 109.4615 70.7208 -109.245 0.0128 180.029 -179.9945 0.0217 -54.9094 -177.0189 65.6876 68.0813 -54.0283 -171.3217 -174.5013 63.3892 -53.9043 54.919 -65.6955 177.0143 174.5126 53.8982 -63.392 -68.0357 171.3498 54.0597 54.8286 177.3288 -65.4659 176.1669 -61.333 55.8723 -65.4271 57.073 174.2784 -54.8336 -177.332 65.4648 65.4373 -57.061 -174.2642 -176.1584 61.3433 -55.8599 -179.9725 0.0164 -0.0077 179.9812 -0.0198 179.9628 -179.9875 -0.0049 0.01 -179.9954 -179.9797 0.0149 179.9919 -0.0076 -0.019 179.9815 179.9989 0.006 0.015 180.022 179.9948 -0.0067 -0.0001 179.9984 0.0088 -179.9976 -179.9918 0.0018 -0.011 179.9952 179.9905 -0.0033 0.0068 -179.9994 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301869 0.000000 4.303839 4.832315 0.000000 3.684017 2.770195 2.790369 0.000000 5.172734 5.777486 1.487372 3.740270 0.000000 5.170927 5.774162 1.487594 3.737275 2.499079 0.000000 6.559393 6.841716 2.485422 4.407622 1.543780 2.956574 0.000000 6.557824 6.838702 2.485536 4.404895 2.956707 1.543677 2.544388 0.000000 7.215012 7.591135 2.916589 5.097601 2.544027 2.543824 1.547143 1.547103 0.000000 2.861807 3.675696 1.444791 2.438728 2.501692 2.501078 3.799118 3.798631 4.353305 0.000000 2.473030 4.150275 2.568204 3.749248 3.290968 3.291246 4.757753 4.757895 5.228400 1.456374 0.000000 2.464633 2.416966 2.415349 1.375794 3.457054 3.454773 4.543949 4.542058 5.217312 1.399664 2.463691 0.000000 1.411858 3.597227 3.841171 4.203107 4.587175 4.586557 6.070103 6.069545 6.619951 2.484426 1.428476 2.829965 0.000000 3.742538 5.573987 3.085740 4.987519 3.447982 3.449815 4.854841 4.856170 5.129043 2.553703 1.428896 3.801702 2.430818 0.000000 1.414424 1.253676 3.805098 2.407699 4.767350 4.764731 5.962995 5.960725 6.670322 2.520121 2.897332 1.479640 2.471081 4.322656 0.000000 2.390527 4.691481 5.053548 5.606066 5.660928 5.660818 7.178273 7.178117 7.671575 3.797631 2.490536 4.235009 1.406719 2.833712 3.712917 0.000000 4.207081 6.336220 4.489830 6.210503 4.766474 4.768325 6.168305 6.169766 6.411354 3.829180 2.469016 4.930539 2.796476 1.405522 5.132014 2.446884 0.000000 3.687426 5.974155 5.314398 6.476175 5.733591 5.734558 7.219492 7.220243 7.581125 4.321704 2.866988 5.111325 2.426614 2.453905 4.894063 1.408938 1.420111 0.000000 5.460263 6.445399 2.169104 4.683297 1.117485 2.828944 2.176067 3.407701 2.841309 2.962889 3.270603 4.156689 4.609700 2.962150 5.331141 5.460933 4.141650 5.266850 0.000000 4.895301 5.379848 2.111583 3.570259 1.104641 3.429112 2.192370 3.941582 3.507080 2.620790 3.386080 3.294883 4.467142 3.764312 4.454819 5.554001 4.991045 5.772786 1.788429 0.000000 4.891636 5.373554 2.111659 3.564883 3.428982 1.104624 3.941552 2.192486 3.507040 2.619417 3.386032 3.290565 4.465564 3.766649 4.449750 5.553279 4.993516 5.773870 3.820209 4.216814 0.000000 5.458245 6.442045 2.168852 4.680530 2.828314 1.117448 3.407011 2.176054 2.840795 2.962022 3.270616 4.154427 4.608830 2.964126 5.328444 5.460631 4.143708 5.267796 2.701961 3.819790 1.788570 0.000000 7.293287 7.651857 3.438140 5.320038 2.176654 3.954409 1.107066 3.510493 2.196481 4.641205 5.446902 5.416452 6.739980 5.391604 6.771739 7.756347 6.601476 7.695367 2.459954 2.545266 4.987078 4.223027 0.000000 6.632801 6.534608 2.771530 3.939711 2.173190 3.371933 1.107824 2.827581 2.183567 3.989791 5.173402 4.398493 6.375247 5.536874 5.822462 7.599157 6.897644 7.824950 3.086306 2.480077 4.167562 4.087832 1.787002 0.000000 6.631268 6.531403 2.771795 3.936654 3.372235 2.173212 2.827843 1.107823 2.183692 3.989429 5.173635 4.396572 6.374778 5.538175 5.820132 7.599076 6.899078 7.825741 4.088564 4.167707 2.480342 3.086376 3.846733 2.660240 0.000000 7.290850 7.647271 3.438250 5.316220 3.954501 2.176511 3.510456 1.107073 2.196375 4.640495 5.447051 5.413748 6.739068 5.393549 6.768324 7.756028 6.603699 7.696476 4.223711 4.987106 2.545375 2.460100 4.361689 3.846492 1.786953 0.000000 8.220525 8.421332 3.920222 5.800674 3.507192 3.507035 2.193171 2.193176 1.106150 5.364976 6.312427 6.107142 7.690340 6.233780 7.580986 8.767706 7.506020 8.686481 3.845992 4.354859 4.354939 3.845606 2.551537 2.508664 2.508791 2.551527 0.000000 7.479930 8.158703 3.333682 5.851405 2.825140 2.824829 2.181330 2.181210 1.110055 4.672185 5.264601 5.743862 6.691936 4.861956 7.132832 7.585694 6.012156 7.292501 2.668133 3.847566 3.847298 2.667428 2.501111 3.095330 3.095344 2.500805 1.779661 0.000000 4.643022 6.242895 2.775691 5.173451 2.909579 2.912520 4.141840 4.143996 4.256012 2.798231 2.181885 4.182704 3.427497 1.093203 4.995973 3.926864 2.165722 3.441083 2.231736 3.478243 3.481977 2.235443 4.630187 4.960292 4.962258 4.633367 5.345209 3.859300 0.000000 2.574053 4.737897 5.983359 6.153562 6.628199 6.627642 8.146788 8.146242 8.688598 4.644114 3.464972 4.825634 2.159690 3.927182 3.988329 1.093961 3.453043 2.194709 6.491313 6.431664 6.430173 6.490547 8.731350 8.495311 8.494834 8.730416 9.776433 8.648068 5.020384 0.000000 4.507944 3.789232 2.400229 1.019445 3.245085 3.242202 3.614641 3.611884 4.245947 2.619688 4.062814 2.054545 4.798546 5.111050 3.337579 6.199823 6.437349 6.906422 4.279985 3.238700 3.233864 4.277425 4.567631 3.051041 3.047786 4.563955 4.862985 5.094587 5.078489 6.862479 0.000000 3.943024 2.401974 3.808337 1.018030 4.708817 4.705503 5.309174 5.306027 6.024946 3.346557 4.537466 2.073844 4.744206 5.854993 2.538503 6.109160 7.004130 7.118914 5.664912 4.432771 4.426773 5.661789 6.184575 4.724602 4.721023 6.180015 6.654543 6.826517 6.127400 6.507147 1.793307 0.000000 5.302161 7.420766 5.152236 7.143333 5.258130 5.260615 6.541700 6.543771 6.657089 4.717565 3.456785 5.912873 3.891701 2.167931 6.206907 3.437548 1.095225 2.181743 4.451967 5.578749 5.582224 4.454908 6.865265 7.387091 7.389068 6.868510 7.715031 6.085970 2.488638 4.361672 7.274804 7.982837 0.000000 4.561838 6.863546 6.390316 7.545622 6.753663 6.754779 8.227597 8.228504 8.560839 5.416261 3.961652 6.175025 3.421136 3.444990 5.852328 2.172877 2.187666 1.094669 6.209880 6.782196 6.783535 6.211024 8.649306 8.871836 8.872775 8.650678 9.661976 8.197854 4.343207 2.535010 7.996908 8.156262 2.516735 0.000000 0.6049763 0.3302777 0.2338290 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 9026 LenP2D= 29900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.631245719173 -801.741705527287 -0.110459808115 -801.805729973624 -0.064024446337 -801.268750822509 0.536979151115 -801.949525665178 -0.680774842669 -801.985209663559 -0.035683998381 -801.991493463148 -0.006283799589 -801.992336717329 -0.000843254181 -801.992378435464 -0.000041718135 -801.992388683227 -0.000010247763 -801.992210920776 0.000177762452 -801.992211368795 -0.000000448019 -801.992211138408 0.000000230387 -801.992211464273 -0.000000325866 -801.992211491832 -0.000000027559 -801.992211493030 -0.000000001198 -801.992211493150 -0.000000000120 -801.992211493157 -0.000000000007 -801.992211493155 0.000000000002 -801.992211493 19 7.991158711958e+02 -4.538887334651e+03 1.602950525649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57318860e+00 1.37046838e+00 7.27291721e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012822085 0.000198057 -0.000018858 0.007518313 -0.039270256 -0.000582105 -0.036385441 0.008348009 -0.000031210 -0.006275551 -0.004948355 -0.000014472 0.000834001 -0.006283415 -0.001537268 0.001052240 -0.005153933 0.000737479 -0.006215790 0.004181524 0.005808682 -0.005538878 0.003343355 -0.005005193 -0.002397118 -0.001170453 -0.000286241 0.044954258 0.037004246 -0.000107424 -0.019456194 -0.013184179 -0.000536178 0.009485748 -0.034418497 0.000115824 0.019115620 -0.006760000 -0.000395408 -0.002709798 0.014956507 0.000349119 -0.019657858 0.024215599 0.000840119 0.008432182 -0.010730210 -0.000047663 -0.013943528 0.009419139 0.000087276 0.012997366 0.004183334 -0.000008851 -0.002361424 0.012164415 0.003287796 0.006157208 -0.002406593 0.001014016 0.006197703 -0.002194286 -0.000986855 -0.002339923 0.012506501 -0.002372524 -0.003952373 0.001975542 0.007289462 0.001324061 -0.007817158 0.001116886 0.001499367 -0.007404189 -0.001711358 -0.003612699 0.002709505 -0.007166482 -0.007190809 -0.001313491 -0.000171429 -0.000957357 0.008005811 0.000392659 -0.007551853 -0.001636453 -0.000004605 0.002799870 -0.006120664 -0.000025342 -0.003764257 0.003872305 0.000014863 0.003827972 -0.004633608 -0.000073902 -0.000666792 0.006049988 0.000027900 0.005959650 0.002311903 0.000001286 0.044954258 0.010847011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.010208179423 -802.010228220340 -0.000020040917 -802.010227412543 0.000000807797 -802.010228368638 -0.000000956095 -802.010228390618 -0.000000021980 -802.010228399717 -0.000000009099 -802.010228402844 -0.000000003126 -802.010228402952 -0.000000000109 -802.010228402956 -0.000000000004 -802.010228403 9 7.980459955456e+02 -4.496193219808e+03 1.582232541661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824424 -18.757117 -14.014957 -14.005856 -10.032328 -9.975275 -9.966368 -9.946866 -9.931411 -9.929220 -9.929214 -9.914054 -9.913932 -9.913547 -9.912201 -9.900677 -9.900523 -9.900497 -1.019547 -0.945643 -0.869174 -0.837791 -0.787549 -0.740231 -0.708202 -0.690891 -0.690064 -0.672736 -0.611545 -0.588559 -0.570410 -0.569766 -0.549591 -0.524435 -0.499859 -0.494266 -0.473489 -0.445876 -0.439622 -0.427050 -0.423845 -0.412315 -0.410419 -0.401631 -0.396346 -0.380406 -0.374535 -0.369664 -0.368632 -0.350271 -0.346496 -0.335977 -0.329212 -0.319438 -0.313130 -0.302934 -0.292482 -0.285695 -0.284784 -0.283540 -0.252841 -0.233574 -0.218774 -0.181680 -0.177487 -0.086277 -0.041115 -0.033061 0.045746 0.053617 0.060373 0.078723 0.087226 0.091554 0.093321 0.103688 0.113139 0.115233 0.119636 0.130627 0.137517 0.137671 0.140389 0.153920 0.158553 0.165597 0.174864 0.177486 0.183744 0.191962 0.199722 0.202495 0.203776 0.204776 0.209861 0.214886 0.221078 0.224198 0.238631 0.244978 0.250840 0.259108 0.267368 0.273496 0.283421 0.285153 0.295601 0.297508 0.298803 0.323950 0.325843 0.328669 0.343082 0.348373 0.352612 0.357415 0.363824 0.373009 0.376556 0.377537 0.394098 0.400599 0.401274 0.405450 0.414837 0.416498 0.431909 0.433785 0.449174 0.450822 0.465615 0.467615 0.470340 0.506564 0.509303 0.516382 0.530356 0.540604 0.546385 0.547004 0.575436 0.578211 0.603787 0.618651 0.637772 0.653288 0.665637 0.667834 0.691333 0.721321 0.742392 0.754247 0.794240 0.834458 0.839331 0.842893 0.852754 0.876656 0.879099 0.885218 0.895326 0.908559 0.932041 0.955142 0.962696 0.975241 0.992725 0.994073 1.008741 1.025419 1.034559 1.068902 1.099500 1.107291 1.113250 1.128565 1.131228 1.137292 1.157027 1.160321 1.179229 1.207337 1.208533 1.215911 1.275352 1.280759 1.337104 1.385521 1.437530 1.461834 1.478216 1.601441 1.712898 1.747446 22.276304 22.471997 22.499349 22.531475 22.566228 22.568239 22.588205 22.611327 22.656634 22.660965 22.673328 22.679746 22.753150 22.786714 31.497985 31.595070 41.521256 41.561238 29.114566 29.117042 22.046090 22.048141 15.955817 15.954364 15.954094 15.954927 15.952618 15.958345 15.958853 15.954147 15.954196 15.956051 15.955643 15.959051 15.957453 15.957383 2.508482 2.708108 1.772798 1.907940 1.581552 1.507532 1.591127 1.789482 1.437404 1.728770 1.632387 1.807695 1.419586 1.588466 1.511454 1.349939 1.297228 1.590609 1.273529 1.518429 1.470571 1.420504 1.237062 1.337820 1.162890 1.403974 1.188662 1.752172 1.252264 1.899013 1.238413 1.176686 1.228572 1.704921 1.544217 1.477181 1.130404 1.912678 1.220884 1.525265 1.380695 1.514159 1.280092 2.411739 1.562978 1.762724 1.595164 1.927565 1.568216 1.644645 1.999359 1.709386 1.736531 1.564669 1.484830 1.215879 1.194637 1.434158 1.429408 1.082930 1.361853 1.329787 1.561505 1.307162 1.211111 1.539866 1.485540 1.797607 1.783289 1.313971 1.999723 1.117580 1.392924 1.274888 1.219735 1.385441 1.471217 1.249053 1.400682 1.327209 1.367615 1.420877 1.228450 1.418275 1.660076 1.358448 2.025144 1.311157 1.372335 1.482410 2.117465 1.609907 1.426239 1.783159 1.631063 1.363538 1.917421 2.292412 1.624935 2.053349 1.519223 1.574456 2.308907 1.978071 1.578167 2.281473 2.308153 2.151228 2.405216 1.691059 2.015924 1.975085 2.239846 2.111030 2.706247 2.752237 1.843680 2.923261 1.763371 1.993796 2.657429 1.874374 1.960434 2.106249 2.061397 3.160462 2.470011 2.342536 1.650937 2.602110 2.877641 2.232756 2.267508 2.555787 2.364428 2.744397 2.680109 2.484014 2.627012 2.647866 2.587559 2.840742 2.735459 2.796212 2.943493 3.023053 2.923392 2.913201 2.823655 3.128734 2.881659 2.847611 2.829588 3.101730 2.679692 2.545877 2.773642 2.936329 2.619411 2.883100 2.735732 2.742794 2.861221 2.675233 2.748536 2.865502 2.895651 2.916327 2.753754 2.774478 2.832967 3.609934 2.990146 4.361384 5.175329 5.388067 57.409081 57.407928 57.412933 57.400150 57.412055 57.408035 57.400484 57.397771 57.381571 57.388108 57.396912 57.395108 57.395907 57.383466 80.071249 80.069745 105.845459 105.840596 7.980459955456D+02 PT4218.600S Sat May 6 12:49:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222712 -0.226407 -0.225715 -0.653731 -0.411921 -0.407468 -0.390162 -0.390798 -0.415781 0.266229 0.232029 0.082652 0.178619 -0.356893 0.082160 -0.362449 -0.274881 -0.224429 0.204679 0.229951 0.229741 0.201398 0.208553 0.193468 0.194611 0.208387 0.225235 0.197328 0.241750 0.263334 0.317560 0.336226 0.230795 0.238644 0.00000 -9.97528 -9.96637 -9.94687 -9.93141 -9.92922 -9.92921 -9.91405 -9.91393 -9.91355 -9.91220 -9.90068 -9.90052 -9.90050 -1.01955 -0.94564 -0.86917 -0.83779 -0.78755 -0.74023 -0.70820 -0.69089 -0.69006 -0.67274 -0.61155 -0.58856 -0.57041 -0.56977 -0.54959 -0.52443 -0.49986 -0.49427 -0.47349 -0.44588 -0.43962 -0.42705 -0.42384 -0.41231 -0.41042 -0.40163 -0.39635 -0.38041 -0.37453 -0.36966 -0.36863 -0.35027 -0.34650 -0.33598 -0.32921 -0.31944 -0.31313 -0.30293 -0.29248 -0.28569 -0.28478 -0.28354 -0.25284 -0.23357 -0.21877 -0.18168 -0.17749 -0.08628 -0.04112 -0.03306 0.04575 0.05362 0.06037 0.07872 0.08723 0.09155 0.09332 0.10369 0.11314 0.11523 0.11964 0.13063 0.13752 0.13767 0.14039 0.15392 0.15855 0.16560 0.17486 0.17749 0.18374 0.19196 0.19972 0.20249 0.20378 0.20478 0.20986 0.21489 0.22108 0.22420 0.23863 0.24498 0.25084 0.25911 0.26737 0.27350 0.28342 0.28515 0.29560 0.29751 0.29880 0.32395 0.32584 0.32867 0.34308 0.34837 0.35261 0.35742 0.36382 0.37301 0.37656 0.37754 0.39410 0.40060 0.40127 0.40545 0.41484 0.41650 0.43191 0.43378 0.44917 0.45082 0.46562 0.46761 0.47034 0.50656 0.50930 0.51638 0.53036 0.54060 0.54639 0.54700 0.57544 0.57821 0.60379 0.61865 0.63777 0.65329 0.66564 0.66783 0.69133 0.72132 0.74239 0.75425 0.79424 0.83446 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13235 0.85929 0.95106 0.89615 1.19282 1.01070 1.22982 0.35118 0.15769 0.45423 1.13253 0.85914 0.97527 0.86881 1.29457 1.04745 1.03029 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0.81389 0.79464 0.23513 0.85510 0.84281 0.77587 0.20988 0.04269 0.17432 1.17434 0.81408 0.74997 0.55128 0.93076 0.92444 0.77481 0.14935 0.04068 0.24276 1.17439 0.81411 0.75145 0.54368 0.91007 0.94014 0.76025 -0.02737 0.16582 0.25095 1.17440 0.81417 0.75342 0.54036 0.93025 0.91521 0.76023 0.07504 0.01623 0.24913 0.51391 0.29951 0.51592 0.25392 0.51592 0.25388 0.51391 0.29932 0.51326 0.28555 0.51274 0.29085 0.51275 0.29087 0.51326 0.28553 0.51521 0.26688 0.51275 0.29759 0.51768 0.25341 0.51053 0.22802 0.48282 0.18950 0.48423 0.18051 0.51592 0.25770 0.51521 0.25117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235287 -0.237625 -0.246228 -0.635487 -0.380783 -0.380843 -0.387735 -0.387759 -0.393684 0.246709 0.282142 0.090841 0.159792 -0.360583 0.081153 -0.352471 -0.283493 -0.228445 0.186585 0.230169 0.230194 0.186774 0.201186 0.196406 0.196384 0.201206 0.217908 0.189666 0.228906 0.261449 0.327682 0.335265 0.226384 0.233622 0.00000 -1.64359552e+00 1.42557237e+00 9.72158806e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1776 3.6234 0.0247 5.5301 -99.6408 -110.4141 -107.3477 13.3705 0.2253 0.0324 6.1601 -4.6132 -1.5468 13.3705 0.2253 0.0324 35.8185 51.5045 -0.3663 -30.1601 30.5644 0.5508 0.9149 -5.6535 0.6510 -0.2266 -3679.0016 -2033.1594 -408.3780 208.2317 -5.6485 322.6148 -8.8497 -10.0790 -11.5400 -1000.1958 -736.1281 -419.9798 -2.5039 0.8737 5.3809 0 -802.0102284 5.422E-9 3.381E-5 4.5798602,-3.4298237,-1.1500365,9.9406539,0.1675005,0.024108 C01 [X(C14H16N2O2)] -1.6435955 1.4255724 0.0097216 @ -0.000005680 0.000050655 -0.000003681 -0.000011747 0.000103839 0.000014377 0.000126660 -0.000067258 -0.000057352 0.000008844 0.000008666 -0.000014938 -0.000042810 0.000045199 0.000061231 -0.000029609 0.000009363 0.000014472 0.000024873 0.000012633 -0.000018875 0.000029566 0.000019519 0.000014641 -0.000016657 0.000019907 0.000005581 -0.000062651 0.000010771 0.000019242 -0.000037933 0.000052371 -0.000007406 0.000002471 0.000072425 -0.000002628 0.000060225 -0.000040498 0.000001904 -0.000030437 -0.000086874 0.000006155 -0.000007562 -0.000173323 -0.000012011 -0.000006806 -0.000021465 0.000001373 0.000054488 0.000019662 -0.000004137 -0.000031217 0.000029289 -0.000000484 0.000015689 0.000001253 -0.000011644 0.000007433 -0.000011427 -0.000006042 -0.000003720 -0.000003585 -0.000004216 -0.000002071 0.000005373 -0.000007254 0.000000654 0.000003457 0.000009004 -0.000001875 -0.000012630 -0.000003388 -0.000002753 -0.000014843 0.000002026 -0.000005252 0.000002748 -0.000011838 -0.000002258 -0.000005643 -0.000001593 0.000000902 -0.000003269 -0.000000146 -0.000010485 0.000014132 0.000003989 0.000001010 -0.000010760 0.000000397 -0.000005857 -0.000019448 0.000011944 -0.000015628 -0.000005373 0.000002928 -0.000008215 -0.000000213 -0.000000493 0.000008410 -0.000004653 -0.000001139 228.16199999999986 AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000038047 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19748.inp" -scrdir="/scratch/" chk=000038047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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| 0.000246 0.000066 0.024430 0.006552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.584004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.9044475397 212 496 212 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301869 0.000000 4.303839 4.832315 0.000000 3.684017 2.770195 2.790369 0.000000 5.172734 5.777486 1.487372 3.740270 0.000000 5.170927 5.774162 1.487594 3.737275 2.499079 0.000000 6.559393 6.841717 2.485423 4.407623 1.543780 2.956574 0.000000 6.557824 6.838702 2.485535 4.404896 2.956706 1.543677 2.544387 0.000000 7.215011 7.591135 2.916589 5.097601 2.544027 2.543824 1.547143 1.547102 0.000000 2.861807 3.675697 1.444790 2.438728 2.501691 2.501078 3.799118 3.798630 4.353304 0.000000 2.473030 4.150275 2.568204 3.749248 3.290968 3.291245 4.757753 4.757894 5.228400 1.456374 0.000000 2.464633 2.416967 2.415349 1.375793 3.457054 3.454773 4.543949 4.542058 5.217311 1.399664 2.463691 0.000000 1.411857 3.597227 3.841170 4.203107 4.587175 4.586557 6.070103 6.069545 6.619951 2.484427 1.428476 2.829966 0.000000 3.742538 5.573987 3.085740 4.987519 3.447982 3.449814 4.854841 4.856169 5.129043 2.553703 1.428896 3.801702 2.430818 0.000000 1.414424 1.253676 3.805098 2.407698 4.767350 4.764731 5.962995 5.960725 6.670321 2.520122 2.897332 1.479640 2.471081 4.322655 0.000000 2.390527 4.691481 5.053548 5.606066 5.660929 5.660818 7.178274 7.178117 7.671575 3.797632 2.490537 4.235010 1.406719 2.833712 3.712917 0.000000 4.207081 6.336220 4.489830 6.210503 4.766474 4.768324 6.168305 6.169766 6.411353 3.829180 2.469017 4.930540 2.796477 1.405522 5.132014 2.446884 0.000000 3.687425 5.974156 5.314397 6.476175 5.733591 5.734557 7.219492 7.220243 7.581125 4.321704 2.866989 5.111325 2.426614 2.453905 4.894063 1.408938 1.420112 0.000000 5.460263 6.445400 2.169104 4.683297 1.117485 2.828944 2.176067 3.407700 2.841308 2.962889 3.270603 4.156689 4.609700 2.962150 5.331142 5.460934 4.141650 5.266850 0.000000 4.895301 5.379848 2.111583 3.570259 1.104641 3.429112 2.192370 3.941581 3.507080 2.620790 3.386080 3.294883 4.467142 3.764313 4.454818 5.554001 4.991045 5.772786 1.788430 0.000000 4.891636 5.373555 2.111659 3.564884 3.428982 1.104624 3.941553 2.192487 3.507039 2.619416 3.386031 3.290565 4.465563 3.766649 4.449750 5.553279 4.993515 5.773869 3.820209 4.216814 0.000000 5.458245 6.442046 2.168852 4.680531 2.828315 1.117448 3.407011 2.176054 2.840795 2.962022 3.270616 4.154427 4.608830 2.964126 5.328444 5.460631 4.143707 5.267796 2.701961 3.819791 1.788570 0.000000 7.293287 7.651857 3.438140 5.320038 2.176653 3.954409 1.107066 3.510493 2.196481 4.641205 5.446901 5.416452 6.739980 5.391604 6.771738 7.756347 6.601475 7.695367 2.459954 2.545265 4.987078 4.223027 0.000000 6.632801 6.534609 2.771530 3.939711 2.173190 3.371933 1.107824 2.827580 2.183567 3.989791 5.173402 4.398493 6.375247 5.536873 5.822462 7.599157 6.897644 7.824949 3.086305 2.480077 4.167562 4.087832 1.787001 0.000000 6.631268 6.531404 2.771796 3.936655 3.372235 2.173212 2.827842 1.107824 2.183691 3.989429 5.173635 4.396572 6.374778 5.538175 5.820132 7.599077 6.899079 7.825741 4.088564 4.167706 2.480343 3.086377 3.846733 2.660239 0.000000 7.290850 7.647271 3.438250 5.316220 3.954502 2.176511 3.510456 1.107074 2.196375 4.640494 5.447051 5.413748 6.739068 5.393549 6.768324 7.756028 6.603699 7.696477 4.223711 4.987106 2.545375 2.460101 4.361689 3.846492 1.786953 0.000000 8.220525 8.421333 3.920223 5.800674 3.507193 3.507035 2.193171 2.193176 1.106151 5.364976 6.312427 6.107142 7.690340 6.233780 7.580986 8.767707 7.506020 8.686481 3.845992 4.354859 4.354940 3.845607 2.551537 2.508663 2.508791 2.551527 0.000000 7.479930 8.158703 3.333682 5.851406 2.825141 2.824829 2.181330 2.181210 1.110056 4.672184 5.264600 5.743863 6.691936 4.861955 7.132832 7.585694 6.012155 7.292501 2.668133 3.847566 3.847299 2.667428 2.501111 3.095330 3.095344 2.500806 1.779662 0.000000 4.643021 6.242895 2.775690 5.173451 2.909579 2.912520 4.141840 4.143995 4.256011 2.798230 2.181884 4.182704 3.427497 1.093203 4.995972 3.926864 2.165722 3.441083 2.231736 3.478242 3.481977 2.235443 4.630187 4.960291 4.962258 4.633367 5.345208 3.859299 0.000000 2.574054 4.737897 5.983359 6.153563 6.628200 6.627642 8.146788 8.146242 8.688598 4.644115 3.464972 4.825634 2.159690 3.927182 3.988329 1.093962 3.453044 2.194709 6.491314 6.431665 6.430173 6.490547 8.731350 8.495311 8.494835 8.730416 9.776434 8.648069 5.020384 0.000000 4.507944 3.789232 2.400229 1.019446 3.245085 3.242202 3.614642 3.611884 4.245946 2.619688 4.062813 2.054545 4.798545 5.111049 3.337579 6.199823 6.437349 6.906422 4.279985 3.238699 3.233865 4.277425 4.567631 3.051042 3.047786 4.563955 4.862985 5.094587 5.078488 6.862479 0.000000 3.943024 2.401974 3.808338 1.018030 4.708817 4.705504 5.309174 5.306027 6.024946 3.346558 4.537466 2.073844 4.744206 5.854993 2.538503 6.109160 7.004131 7.118914 5.664913 4.432771 4.426774 5.661790 6.184575 4.724603 4.721023 6.180016 6.654544 6.826517 6.127400 6.507147 1.793308 0.000000 5.302161 7.420766 5.152236 7.143333 5.258130 5.260615 6.541700 6.543770 6.657088 4.717565 3.456785 5.912873 3.891702 2.167932 6.206907 3.437548 1.095225 2.181743 4.451967 5.578749 5.582223 4.454907 6.865265 7.387091 7.389068 6.868510 7.715031 6.085969 2.488638 4.361673 7.274804 7.982837 0.000000 4.561838 6.863546 6.390315 7.545622 6.753664 6.754779 8.227597 8.228503 8.560839 5.416261 3.961653 6.175026 3.421137 3.444990 5.852328 2.172877 2.187666 1.094669 6.209881 6.782197 6.783535 6.211024 8.649306 8.871836 8.872776 8.650679 9.661977 8.197854 4.343208 2.535010 7.996908 8.156262 2.516735 0.000000 C14H16N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:9,17,18,7,8,14,16,5,6,11,13,12,10,15,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:34OO1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s3;s10;s4s10;s1s11;s11;s1s2s12;s13;s14;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6049763 0.3302777 0.2338290 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= 9870 NPrTT= 50512 LenC2= 9026 LenP2D= 29900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.669997816782 -801.762652190431 -0.092654373650 -801.777611855744 -0.014959665313 -801.391496323076 0.386115532668 -801.986323992907 -0.594827669831 -802.001548943464 -0.015224950556 -802.008977321068 -0.007428377605 -802.010314800916 -0.001337479847 -802.010360955926 -0.000046155011 -802.010372427379 -0.000011471452 -802.010262531901 0.000109895477 -802.010262813585 -0.000000281683 -802.010262721431 0.000000092154 -802.010262975824 -0.000000254393 -802.010263010597 -0.000000034773 -802.010263012451 -0.000000001854 -802.010263012756 -0.000000000305 -802.010263012789 -0.000000000033 -802.010263013 18 7.980457200503e+02 -4.496192632275e+03 1.582232201673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 1.01D+03 2.70D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 2.94D+02 2.51D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 1.16D+00 1.29D-01. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 7.60D-04 3.48D-03. 69 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 1.16D-07 3.59D-05. 11 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 9.14D-12 5.40D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 2.36D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.930 -16.560 232.371 0.022 -0.016 100.356 348.806 -36.401 601.278 0.068 -0.073 156.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2458.400S Sat May 6 12:59:52 2017 -18.82441 -18.75712 -14.01496 -14.00583 -10.03232 -9.97529 -9.96637 -9.94689 -9.93145 -9.92922 -9.92921 -9.91407 -9.91395 -9.91356 -9.91221 -9.90068 -9.90052 -9.90050 -1.01954 -0.94564 -0.86917 -0.83779 -0.78755 -0.74024 -0.70821 -0.69090 -0.69006 -0.67275 -0.61155 -0.58856 -0.57041 -0.56977 -0.54959 -0.52444 -0.49986 -0.49427 -0.47349 -0.44588 -0.43963 -0.42706 -0.42384 -0.41231 -0.41042 -0.40164 -0.39635 -0.38041 -0.37454 -0.36966 -0.36863 -0.35027 -0.34651 -0.33598 -0.32922 -0.31944 -0.31313 -0.30293 -0.29248 -0.28570 -0.28478 -0.28354 -0.25285 -0.23358 -0.21878 -0.18167 -0.17749 -0.08628 -0.04114 -0.03307 0.04574 0.05361 0.06036 0.07872 0.08723 0.09155 0.09332 0.10368 0.11312 0.11523 0.11961 0.13062 0.13751 0.13766 0.14038 0.15392 0.15855 0.16560 0.17484 0.17749 0.18372 0.19196 0.19975 0.20248 0.20378 0.20476 0.20986 0.21484 0.22104 0.22419 0.23864 0.24497 0.25074 0.25907 0.26737 0.27349 0.28342 0.28512 0.29552 0.29747 0.29879 0.32387 0.32584 0.32866 0.34308 0.34840 0.35259 0.35741 0.36381 0.37302 0.37654 0.37759 0.39409 0.40058 0.40121 0.40542 0.41482 0.41652 0.43191 0.43379 0.44915 0.45076 0.46561 0.46760 0.47033 0.50656 0.50927 0.51641 0.53032 0.54060 0.54637 0.54698 0.57544 0.57821 0.60382 0.61865 0.63775 0.65335 0.66565 0.66786 0.69132 0.72136 0.74241 0.75426 0.79425 0.83446 0.83932 0.84291 0.85269 0.87667 0.87908 0.88521 0.89532 0.90856 0.93203 0.95514 0.96269 0.97522 0.99273 0.99409 1.00865 1.02542 1.03455 1.06890 1.09949 1.10729 1.11323 1.12857 1.13122 1.13727 1.15705 1.16032 1.17924 1.20735 1.20853 1.21594 1.27534 1.28078 1.33709 1.38551 1.43752 1.46184 1.47824 1.60144 1.71293 1.74748 22.27629 22.47199 22.49935 22.53147 22.56623 22.56822 22.58819 22.61132 22.65663 22.66096 22.67331 22.67973 22.75313 22.78669 31.49798 31.59509 41.52127 41.56124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235256 -0.237671 -0.245902 -0.635553 -0.380956 -0.381035 -0.387560 -0.387569 -0.393931 0.246469 0.281860 0.090852 0.159739 -0.360311 0.081185 -0.352577 -0.283381 -0.228447 0.186621 0.230191 0.230218 0.186820 0.201175 0.196374 0.196349 0.201195 0.217938 0.189718 0.229011 0.261468 0.327688 0.335277 0.226371 0.233632 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 O O N N C C C C C C C C C C C C C C -0.235256 -0.237671 -0.245902 0.027412 0.035856 0.036002 0.009990 0.009975 0.013725 0.246469 0.281860 0.090852 0.159739 -0.131301 0.081185 -0.091109 -0.057010 0.005185 0.00000 -1.80873329e+00 -1.20939808e+00 3.85687902e-04 2.04930056e+02 -1.65595118e+01 2.32370679e+02 2.18738281e-02 -1.55079173e-02 1.00356125e+02 -11.6116 -0.0007 -0.0005 0.0006 2.6294 10.0923 21.5506 56.7381 66.6276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2059 56.2890 66.5291 100.2297 112.0767 175.4215 201.9367 202.7505 228.9345 286.2123 289.3576 308.0853 333.6612 370.6383 374.7325 425.8764 438.7458 446.3058 459.4271 476.3974 491.9744 534.4951 574.3145 619.6637 632.2985 635.4976 646.2950 669.2457 721.4303 749.1647 760.7627 762.7019 802.0225 832.1253 849.6879 858.5285 882.4500 890.6038 909.6525 940.0688 951.6291 978.3028 991.9037 1027.4817 1036.8068 1069.6037 1077.6984 1081.1778 1103.5971 1118.2185 1126.1698 1142.9370 1167.7800 1187.4064 1195.3910 1221.3021 1251.5398 1260.8483 1265.8941 1304.3716 1328.2487 1334.7223 1341.9161 1346.2382 1346.7390 1366.2960 1376.5572 1399.9447 1446.9154 1450.3010 1457.8387 1463.0853 1467.5474 1472.8410 1478.3450 1534.2643 1570.2110 1602.9095 1614.1903 1643.0507 2876.7566 2884.2996 2967.9247 2980.8393 2981.2199 3035.8562 3040.5234 3044.9399 3045.2670 3053.5037 3137.2145 3154.4545 3171.5894 3179.8369 3511.8384 3674.7655 3.1402 3.5442 4.7720 5.7296 6.4822 2.9380 3.4217 4.0068 2.1744 3.3029 5.4600 3.3532 3.5523 4.4312 2.2929 6.4362 2.8966 5.1479 3.1869 2.6301 1.2355 4.0213 3.4444 1.4674 7.0356 2.4377 4.1117 6.3400 6.0906 3.1797 4.5564 1.5460 1.4696 2.7930 1.4897 1.4233 5.9273 3.8550 2.3285 1.3655 1.3241 1.3075 2.8116 2.1771 2.1230 2.0302 1.4451 6.5279 1.8679 3.0880 2.1564 1.2022 1.1710 2.2553 2.3913 2.1477 1.3939 1.4342 1.1826 1.6955 1.2543 1.3810 1.7907 1.4440 2.2223 1.4894 2.9085 7.5522 2.6725 1.0929 1.0889 1.1153 1.0768 1.7348 1.4375 1.6273 4.0411 5.9689 9.3324 8.4174 1.0702 1.0692 1.0636 1.0600 1.0621 1.0959 1.0937 1.0976 1.0925 1.1026 1.0860 1.0905 1.0944 1.0984 1.0430 1.1054 0.0008 0.0066 0.0124 0.0339 0.0480 0.0533 0.0822 0.0970 0.0671 0.1594 0.2693 0.1875 0.2330 0.3587 0.1897 0.6878 0.3285 0.6041 0.3963 0.3517 0.1762 0.6769 0.6694 0.3320 1.6573 0.5800 1.0119 1.6730 1.8677 1.0515 1.5537 0.5299 0.5570 1.1394 0.6337 0.6181 2.7195 1.8015 1.1352 0.7110 0.7065 0.7373 1.6298 1.3542 1.3446 1.3685 0.9888 4.4959 1.3404 2.2750 1.6113 0.9253 0.9409 1.8735 2.0133 1.8874 1.2863 1.3433 1.1165 1.6996 1.3037 1.4495 1.8999 1.5420 2.3748 1.6381 3.2472 8.7206 3.2965 1.3544 1.3635 1.4067 1.3664 2.2172 1.8510 2.2570 5.8704 9.0358 14.3270 13.3884 5.2180 5.2408 5.5201 5.5495 5.5618 5.9507 5.9574 5.9956 5.9693 6.0574 6.2975 6.3931 6.4863 6.5434 7.5787 8.7946 0.0392 0.0601 0.2962 2.5509 0.0956 0.2975 0.6070 0.5762 0.0199 2.9656 0.5989 10.8852 3.5310 4.7117 9.2800 0.7909 0.3362 0.2418 0.3918 0.7251 226.9446 0.0519 2.7971 9.0892 0.3757 16.1077 6.3857 2.5854 3.6107 22.5714 6.6284 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