Gaussian 09 GINC-KIMIK2068 CBGUSER 000160332 EM64L-G09RevD.01 4-Sep-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22340.inp" -scrdir="/scratch/" chk=000160332.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 000160332 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 22 9 21 4 4 21 6 7 8 10 11 9 14 13 15 12 16 18 17 19 13 20 23 16 24 17 25 26 27 22 28 22 29 21 30 31 1.3654 1.3576 1.2658 1.266 1.3959 1.4155 1.4147 1.4145 1.4178 1.4138 1.4075 1.4035 1.4101 1.4008 1.3902 1.4047 1.4022 1.4012 1.4024 1.4074 1.4201 1.0877 1.3943 1.0867 1.3968 1.0883 1.0883 1.0882 1.394 1.088 1.3938 1.088 1.3749 1.0813 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 2 2 3 6 6 7 5 5 10 5 5 9 5 5 13 1 1 7 6 6 16 6 6 17 9 9 13 8 8 12 7 7 16 8 8 17 10 10 14 11 11 15 10 10 22 11 11 22 12 12 21 1 1 4 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 21 3 21 21 7 8 8 10 11 11 9 14 14 13 15 15 7 12 12 16 18 18 17 19 19 13 20 20 12 23 23 16 24 24 17 25 25 14 26 26 15 27 27 22 28 28 22 29 29 21 30 30 4 20 20 19 31 31 107.0398 120.6225 119.698 119.6795 118.7646 120.4274 120.808 120.1055 119.7948 120.0997 116.9261 121.1115 121.9624 120.0997 118.8273 121.0731 126.4252 109.9565 123.6183 119.592 119.142 121.2661 119.2171 119.2801 121.5028 118.7093 105.945 135.3457 119.8387 120.5948 119.5664 119.5166 121.2237 119.2597 120.9279 120.5009 118.5712 120.9098 120.4261 118.6641 120.8056 120.5278 118.6666 120.6405 120.5848 118.7746 120.5971 120.5877 118.8153 106.3651 127.1958 126.4391 115.4635 110.6935 133.843 120.2406 119.8774 119.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 14 14 5 5 9 9 5 5 15 15 5 5 13 13 1 1 7 7 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 9 9 20 20 9 9 13 13 7 7 24 24 8 8 25 25 10 10 28 28 11 11 29 29 12 12 30 30 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 9 9 21 21 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 21 21 21 21 7 12 4 20 1 20 1 20 10 11 10 11 9 14 9 14 13 15 13 15 16 18 16 18 17 19 17 19 1 12 1 12 16 24 16 24 12 23 12 23 17 25 17 25 13 20 13 20 14 26 14 26 22 28 22 28 15 27 15 27 22 29 22 29 8 23 8 23 21 30 21 30 10 26 10 26 11 27 11 27 19 31 19 31 18 31 18 31 1 4 1 4 179.98 -0.0121 -179.9949 0.0175 -179.986 -0.0021 -0.0308 179.9532 -0.0094 -179.9908 179.9859 0.0046 179.982 0.0096 -0.0134 -179.9857 -179.9906 -0.0093 0.0047 179.9859 0.0093 -179.9858 179.9905 -0.0045 -0.0043 179.9857 -179.9856 0.0044 -179.9824 0.0087 -0.0103 179.9808 -0.0096 179.9967 -179.9805 0.0258 0.0094 179.9924 -179.9714 0.0116 0.0141 -179.9993 179.9951 -0.0183 179.9972 0.0025 0.0049 -179.9899 -0.0092 -179.9969 179.9857 -0.0019 0.0049 -179.9962 -179.9901 0.0088 0.0091 -179.9996 -179.9807 0.0105 -0.0046 -179.9947 179.9852 -0.0049 -0.014 -179.9972 179.9788 -0.0044 0.0079 179.9963 -179.9855 0.0028 0.0093 179.9972 -179.9969 -0.0089 -0.0142 179.9944 179.999 0.0075 -0.0051 179.9991 179.9959 0.0002 0.005 -179.9993 179.9953 -0.009 -0.0158 179.9996 179.9957 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9823 LenP2D= 32653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01747 0.01900 0.01914 0.01945 0.01961 0.01973 0.01974 0.01977 0.01980 0.01986 0.02001 0.02037 0.02050 0.02077 0.02082 0.02089 0.02090 0.02095 0.02106 0.02110 0.02115 0.02116 0.02119 0.02126 0.02142 0.02169 0.02297 0.10010 0.13671 0.15842 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.22128 0.22328 0.22497 0.22689 0.23495 0.23585 0.23931 0.24233 0.24581 0.24747 0.24960 0.25000 0.25010 0.25125 0.28104 0.31232 0.33900 0.34951 0.35012 0.35019 0.35043 0.35062 0.35112 0.35183 0.35239 0.35842 0.36895 0.38581 0.39167 0.40556 0.40937 0.41415 0.42886 0.43056 0.43659 0.43995 0.44237 0.44469 0.44527 0.44659 0.45220 0.45358 0.45847 0.46439 0.47120 0.47487 0.49807 0.52459 0.74153 0.77091 RFO step: Lambda=-6.11366116D-07. 1 2 0.00019707 0.00000010 0.00000009 0.00000007 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 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 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 2.66779 2.66114 2.45478 2.44060 2.71850 2.71489 2.72909 2.75501 2.73020 2.72767 2.66370 2.72506 2.67311 2.74182 2.69937 2.73160 2.68931 2.73929 2.68025 2.67737 2.73224 2.06843 2.61535 2.06761 2.60793 2.07117 2.07090 2.07122 2.66207 2.07099 2.67115 2.07121 2.61622 2.05386 2.06945 1.82423 2.18515 2.02516 2.07288 2.07496 2.09387 2.11436 2.09650 2.09784 2.08884 2.01205 2.10239 2.16874 2.10548 2.06388 2.11383 2.18095 1.92577 2.17647 2.07834 2.08006 2.12479 2.07333 2.08117 2.12868 2.08248 1.85536 2.34535 2.07554 2.09642 2.11122 2.09594 2.07242 2.11483 2.12080 2.06135 2.10103 2.11824 2.06704 2.09790 2.11665 2.06497 2.10156 2.10595 2.07943 2.09781 2.10732 2.08092 2.09494 1.85094 2.24402 2.18822 2.04755 1.96847 2.26716 2.10303 2.09078 2.08937 3.14158 -0.00001 3.14157 0.00001 -3.14113 0.00043 -0.00054 3.14101 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14156 3.14159 0.00003 0.00041 0.00000 0.00006 -0.00016 0.00009 0.00008 0.00004 0.00000 0.00003 0.00003 0.00000 0.00003 0.00004 0.00005 -0.00002 0.00006 0.00004 0.00004 0.00006 0.00008 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00002 0.00006 0.00002 0.00004 0.00002 0.00002 -0.00012 0.00009 -0.00011 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00006 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00003 0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00007 0.00011 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 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 0.00000 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 0.00058 0.00023 0.00006 -0.00013 0.00004 -0.00009 0.00002 -0.00012 -0.00011 -0.00011 -0.00018 0.00013 -0.00005 0.00015 -0.00019 0.00011 -0.00010 0.00015 -0.00011 -0.00005 -0.00001 -0.00003 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-0.00017 0.00020 0.00004 0.00017 0.00009 0.00016 0.00004 0.00004 -0.00006 0.00002 -0.00009 0.00000 0.00003 0.00003 0.00015 0.00005 0.00011 0.00006 -0.00005 0.00005 0.00004 -0.00054 0.00030 -0.00041 0.00010 -0.00004 0.00001 0.00003 0.00000 -0.00006 0.00006 -0.00028 0.00005 0.00023 0.00012 0.00006 -0.00018 -0.00036 -0.00005 0.00042 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00005 -0.00018 0.00027 -0.00009 -0.00011 0.00006 0.00005 -0.00004 -0.00009 0.00013 -0.00004 -0.00005 0.00009 0.00004 -0.00010 0.00006 -0.00002 -0.00009 0.00010 -0.00004 0.00008 -0.00004 -0.00004 0.00007 -0.00003 -0.00018 0.00012 0.00006 -0.00031 0.00050 -0.00020 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00051 -0.00049 0.00052 0.00053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 2.66902 2.66128 2.45489 2.44029 2.71876 2.71504 2.72920 2.75491 2.73022 2.72767 2.66358 2.72520 2.67317 2.74202 2.69920 2.73180 2.68935 2.73946 2.68034 2.67753 2.73228 2.06847 2.61529 2.06762 2.60784 2.07117 2.07093 2.07125 2.66222 2.07104 2.67126 2.07126 2.61616 2.05392 2.06949 1.82370 2.18545 2.02475 2.07298 2.07492 2.09387 2.11439 2.09650 2.09778 2.08891 2.01177 2.10244 2.16898 2.10560 2.06393 2.11366 2.18058 1.92572 2.17689 2.07834 2.08006 2.12479 2.07339 2.08117 2.12863 2.08229 1.85563 2.34526 2.07543 2.09649 2.11127 2.09590 2.07233 2.11496 2.12076 2.06131 2.10112 2.11828 2.06694 2.09796 2.11664 2.06489 2.10166 2.10591 2.07951 2.09777 2.10728 2.08099 2.09491 1.85076 2.24415 2.18828 2.04725 1.96898 2.26696 2.10305 2.09078 2.08936 3.14159 0.00000 3.14159 0.00001 3.14155 -0.00007 -0.00003 3.14154 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14159 -3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 -3.14159 3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000043 0.001099 0.000197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.703318e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 22 9 21 4 4 21 6 7 8 10 11 9 14 13 15 12 16 18 17 19 13 20 23 16 24 17 25 26 27 22 28 22 29 21 30 31 1.4117 1.4082 1.299 1.2915 1.4386 1.4367 1.4442 1.4579 1.4448 1.4434 1.4096 1.442 1.4145 1.4509 1.4284 1.4455 1.4231 1.4496 1.4183 1.4168 1.4458 1.0946 1.384 1.0941 1.3801 1.096 1.0959 1.096 1.4087 1.0959 1.4135 1.096 1.3844 1.0869 1.0951 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 2 2 3 6 6 7 5 5 10 5 5 9 5 5 13 1 1 7 6 6 16 6 6 17 9 9 13 8 8 12 7 7 16 8 8 17 10 10 14 11 11 15 10 10 22 11 11 22 12 12 21 1 1 4 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 22 22 22 21 3 21 21 7 8 8 10 11 11 9 14 14 13 15 15 7 12 12 16 18 18 17 19 19 13 20 20 12 23 23 16 24 24 17 25 25 14 26 26 15 27 27 22 28 28 22 29 29 21 30 30 4 20 20 19 31 31 104.5209 125.1999 116.033 118.7671 118.8864 119.9697 121.1439 120.1208 120.1972 119.682 115.2818 120.4582 124.2599 120.6349 118.2514 121.1137 124.959 110.3384 124.7026 119.08 119.1784 121.7416 118.7933 119.2425 121.9642 119.3171 106.3045 134.3784 118.9196 120.1163 120.9641 120.0885 118.7407 121.1708 121.513 118.1069 120.38 121.3661 118.4329 120.201 121.2754 118.3142 120.4104 120.6618 119.1427 120.1955 120.7405 119.228 120.0315 106.051 128.573 125.376 117.3162 112.7852 129.8986 120.4948 119.7928 119.7123 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 21 21 9 9 2 2 3 3 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 14 14 5 5 9 9 5 5 15 15 5 5 13 13 1 1 7 7 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 9 9 20 20 9 9 13 13 7 7 24 24 8 8 25 25 10 10 28 28 11 11 29 29 12 12 30 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 9 9 21 21 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 21 21 21 7 12 4 20 1 20 1 20 10 11 10 11 9 14 9 14 13 15 13 15 16 18 16 18 17 19 17 19 1 12 1 12 16 24 16 24 12 23 12 23 17 25 17 25 13 20 13 20 14 26 14 26 22 28 22 28 15 27 15 27 22 29 22 29 8 23 8 23 21 30 21 30 10 26 10 26 11 27 11 27 19 31 19 31 18 31 18 31 1 4 1 179.9992 -0.0007 179.9986 0.0005 180.0267 0.0244 -0.0311 179.9666 -0.0001 180.0001 -180.0 0.0001 -179.9997 0.0001 0.0002 -180.0 180.0 -0.0002 0.0001 -180.0001 0.0 180.0001 179.9999 0.0 0.0 -180.0001 -179.9999 0.0 -180.0004 -0.0005 -0.0001 179.9997 0.0 179.9999 179.9997 -0.0003 -0.0002 -180.0004 180.0 -0.0002 0.0001 -179.9998 -180.0001 0.0 180.0003 0.0006 0.0004 180.0007 0.0 -180.0 -180.0 -0.0001 0.0 -180.0001 -179.9999 0.0 0.0 179.9998 180.0001 -0.0001 0.0 180.0001 179.9999 0.0 -0.0001 180.0001 -180.0004 -0.0002 -0.0002 -180.0002 -179.9999 0.0002 0.0 -180.0 180.0001 0.0001 0.0 -179.9998 -180.0001 0.0001 0.0 -180.0001 -179.9999 0.0 0.0 180.0 180.0 0.0 -0.0002 -179.998 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.493103 0.000000 2.609450 2.199435 0.000000 2.328340 1.265798 1.265988 0.000000 3.707060 6.845700 6.314618 5.887153 0.000000 4.903998 8.188740 7.469574 7.171014 1.415462 0.000000 2.475398 5.852889 5.035158 4.773063 1.414652 2.435554 0.000000 4.131699 6.739727 6.670853 5.987955 1.414549 2.456121 2.460073 0.000000 1.365380 4.491908 3.957758 3.484605 2.405348 3.701203 1.407519 2.776801 0.000000 5.165592 8.626710 7.555631 7.493930 2.454991 1.417812 2.807410 3.750606 4.214290 0.000000 6.141669 9.266511 8.741492 8.333243 2.447635 1.413753 3.730764 2.834350 4.852967 2.453438 0.000000 2.256716 4.303474 4.471953 3.623812 2.819750 4.235202 2.465898 2.438010 1.390239 5.093013 5.090986 0.000000 3.570943 5.590685 5.878926 5.009533 2.447440 3.743441 2.846254 1.410094 2.406906 4.902415 4.244439 1.407369 0.000000 2.962663 6.449169 5.165005 5.245393 2.454193 2.821283 1.403549 3.747599 2.458168 2.435022 4.235028 3.747404 4.249780 0.000000 5.532013 8.011786 8.059579 7.333292 2.423618 2.806824 3.726364 1.400775 4.177387 4.224631 2.432923 3.726514 2.447342 4.877756 0.000000 4.354395 7.843132 6.514586 6.638706 2.821451 2.439301 2.417100 4.235990 3.719742 1.404660 3.732410 4.882996 5.088410 1.394313 5.065489 0.000000 6.386647 9.172264 8.983167 8.386913 2.801040 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85934 0.95287 0.86671 1.00018 1.22833 1.24404 0.14155 0.32264 0.43229 1.13271 0.85886 0.98734 0.92830 1.04393 1.20791 1.05625 0.27089 0.35177 0.36829 1.13272 0.85883 0.98920 0.93063 1.37415 0.88764 1.04144 0.44070 0.17550 0.36372 1.15949 0.83057 0.89327 0.57976 1.00401 0.97503 1.00155 0.13518 0.05688 0.30591 1.17422 0.81359 0.75042 0.46273 0.93588 0.93231 0.78923 -0.11503 -0.00919 0.21164 1.17422 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AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591280 0.000000 2.708959 2.299910 0.000000 2.431430 1.299016 1.291509 0.000000 3.755563 6.880376 6.464145 5.989922 0.000000 4.974290 8.262951 7.662367 7.310418 1.436656 0.000000 2.502061 5.922803 5.181642 4.883872 1.444174 2.480760 0.000000 4.200121 6.713609 6.794737 6.060195 1.457887 2.506387 2.527626 0.000000 1.411734 4.548404 4.087604 3.586456 2.410658 3.731210 1.409570 2.800292 0.000000 5.248224 8.766468 7.790622 7.676288 2.496901 1.444762 2.859356 3.829503 4.266737 0.000000 6.239770 9.332454 8.947897 8.481869 2.496697 1.443421 3.806796 2.890982 4.907241 2.497222 0.000000 2.331359 4.275112 4.563825 3.680111 2.842616 4.279139 2.513955 2.438567 1.428445 5.169244 5.146797 0.000000 3.657287 5.537269 5.980421 5.065039 2.495614 3.801157 2.925665 1.414549 2.455542 4.992391 4.305512 1.416803 0.000000 3.030474 6.621671 5.387817 5.432666 2.505287 2.869211 1.442042 3.845008 2.520900 2.467283 4.312482 3.848071 4.367543 0.000000 5.650945 8.016951 8.230675 7.449918 2.496606 2.862527 3.831696 1.450908 4.250399 4.307190 2.466356 3.779036 2.495429 5.001355 0.000000 4.411085 8.002097 6.738158 6.816613 2.868342 2.491359 2.448674 4.326219 3.763345 1.445502 3.811608 4.962266 5.188645 1.383986 5.176575 0.000000 6.489443 9.184000 9.162034 8.504570 2.864356 2.490032 4.308451 2.470405 5.082393 3.813262 1.449568 4.908969 3.758877 5.181616 1.380057 4.981261 0.000000 6.653010 10.186162 9.149565 9.083879 3.788548 2.473338 4.282416 4.979671 5.689250 1.423120 2.853360 6.551794 6.251444 3.770450 5.143114 2.505835 4.302744 0.000000 7.441660 10.663671 10.131104 9.757294 3.784186 2.468867 4.949465 4.309248 6.170957 2.851764 1.418327 6.529901 5.723793 5.143830 3.766409 4.297132 2.507929 2.450186 0.000000 2.325901 2.898623 3.675071 2.557564 4.252336 5.685910 3.665752 3.852905 2.300117 6.468689 6.592343 1.445840 2.638779 4.802618 5.121170 6.063074 6.316397 7.876827 7.972231 0.000000 1.408215 2.323199 2.350689 1.438571 4.598667 5.956698 3.600048 4.621918 2.230020 6.448357 7.078789 2.261422 3.666050 4.381598 6.017007 5.745967 7.066895 7.869753 8.380185 1.384442 0.000000 7.615768 11.042440 10.218400 10.020682 4.282972 2.846316 5.137922 5.168642 6.494212 2.460581 2.461546 7.125370 6.552384 4.927860 4.927900 3.792130 3.799249 1.408707 1.413514 8.529075 8.721401 0.000000 4.522424 5.782725 6.597795 5.545832 3.488738 4.683839 4.020228 2.180087 3.456773 5.964569 4.942702 2.191155 1.094566 5.462075 2.729523 6.256545 4.104863 7.156788 6.342408 2.992671 4.247186 7.313848 0.000000 2.727353 6.208376 4.673086 4.946994 3.485648 3.963098 2.189509 4.714312 2.769313 3.466303 5.406457 4.195668 4.997124 1.094131 5.968961 2.163347 6.244154 4.666193 6.215032 4.858853 4.135332 5.909579 6.076652 0.000000 6.234497 8.174814 8.677633 7.771895 3.482584 3.958464 4.712500 2.191975 4.886353 5.403169 3.462830 4.118365 2.709249 5.974963 1.096018 6.243367 2.153073 6.214058 4.658174 5.297999 6.374784 5.907230 2.482739 6.891168 0.000000 5.098738 8.661783 7.168557 7.422679 3.964079 3.476004 3.447230 5.421965 4.668441 2.190632 4.683965 5.948647 6.262619 2.154582 6.240555 1.095872 5.949890 2.727138 4.923615 6.956672 6.486755 4.130290 7.337649 2.501583 7.316369 0.000000 7.564908 10.150525 10.223298 9.526253 3.960264 3.474579 5.404268 3.466332 6.154698 4.686003 2.193102 5.887839 4.646788 6.245718 2.153414 5.949729 1.096042 4.929074 2.730698 7.261195 8.087803 4.138705 4.808151 7.317632 2.489155 6.865552 0.000000 7.119223 10.703022 9.461018 9.537802 4.671013 3.464702 4.916574 5.954648 6.317827 2.178381 3.949275 7.321462 7.164254 4.109664 6.213854 2.730872 5.398660 1.095920 3.443189 8.576595 8.417538 2.176796 8.115698 4.824146 7.292269 2.492776 6.008420 0.000000 8.393693 11.502237 11.097417 10.656043 4.667642 3.461041 5.926968 4.944281 7.077776 3.947786 2.175102 7.290350 6.337652 6.215389 4.108877 5.393168 2.734584 3.441414 1.096036 8.735343 9.253835 2.179461 6.813018 7.293629 4.817171 6.002445 2.498488 4.345906 0.000000 3.364636 2.785999 4.203743 2.944451 5.122730 6.557102 4.692644 4.482902 3.362269 7.442817 7.333027 2.287207 3.118670 5.877061 5.586682 7.115606 6.877288 8.834460 8.739286 1.086858 2.200044 9.401053 3.089340 5.944156 5.555584 8.029040 7.738081 9.578597 9.426410 0.000000 8.667339 12.120521 11.239912 11.082215 5.378074 3.941418 6.205611 6.235881 7.574104 3.450114 3.449471 8.220440 7.629088 5.898160 5.897333 4.674786 4.680392 2.171800 2.175255 9.623545 9.797998 1.095103 8.362874 6.830098 6.825791 4.827782 4.834592 2.504023 2.504837 10.495508 0.000000 0.7754060 0.1604097 0.1329136 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 59829 LenC2= 9759 LenP2D= 32341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.997558754883 -970.077548656082 -0.079989901199 -964.375933081764 5.701615574318 -970.102975420216 -5.727042338452 -969.945024353297 0.157951066919 -970.402099002261 -0.457074648964 -970.405242368805 -0.003143366544 -970.416516433886 -0.011274065081 -970.424964855781 -0.008448421895 -970.426739266637 -0.001774410856 -970.426937499064 -0.000198232427 -970.427045749341 -0.000108250277 -970.427082651120 -0.000036901779 -970.427097263078 -0.000014611958 -970.427100092139 -0.000002829061 -970.427114340800 -0.000014248661 -970.427123529443 -0.000009188644 -970.427122679537 0.000000849906 -970.427123639540 -0.000000960003 -970.427123671832 -0.000000032292 -970.427123675729 -0.000000003897 -970.427123676262 -0.000000000533 -970.427123676288 -0.000000000026 -970.427123676307 -0.000000000019 -970.427123676 24 9.675153193428e+02 -5.493661154177e+03 1.939854706703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78036048e+00 -1.00217871e+00 -4.10942300e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007778696 0.047806691 -0.000014217 -0.023193999 -0.040119253 -0.000054059 0.009498151 0.040535509 -0.000014364 -0.016195847 0.008498153 0.000090832 0.004192121 0.013115907 0.000022498 -0.007611126 -0.000813356 -0.000015656 -0.022541437 0.000612048 -0.000026498 -0.031167827 -0.009929863 -0.000016096 0.025728356 0.007105324 0.000020399 0.010289795 0.001840698 0.000007727 0.015183459 0.010065594 0.000000733 0.008459246 -0.020378482 0.000017673 -0.003143006 -0.009511250 -0.000009899 0.019299873 0.027970758 0.000022832 0.042030043 -0.016384134 0.000025182 -0.031891410 0.012863842 -0.000005342 -0.024048956 -0.037413364 -0.000008334 0.011968246 0.009473047 -0.000002178 0.010904278 -0.004278403 -0.000009901 -0.020407331 -0.020142460 -0.000030794 0.004257008 -0.020231197 0.000002060 0.007333550 0.005753426 0.000010019 0.001327415 -0.005353292 0.000001009 -0.005690081 0.000721960 -0.000002792 -0.003237267 -0.004342459 -0.000004881 0.003344112 0.004329434 0.000001754 0.005224816 -0.001498406 -0.000002489 -0.001773328 0.005797239 -0.000002100 0.002270835 -0.005724746 0.000002193 -0.003790937 -0.002401134 -0.000001017 0.005602554 0.002032170 -0.000004293 0.047806691 0.014092033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.449567064235 -970.450319075241 -0.000752011006 -970.450238567519 0.000080507721 -970.450331592313 -0.000093024794 -970.450334446139 -0.000002853826 -970.450338861268 -0.000004415129 -970.450421787785 -0.000082926517 -970.450426018379 -0.000004230594 -970.450423355448 0.000002662930 -970.450426091463 -0.000002736014 -970.450426277486 -0.000000186023 -970.450426284013 -0.000000006527 -970.450426284487 -0.000000000474 -970.450426284559 -0.000000000072 -970.450426284556 0.000000000002 -970.450426285 15 9.659411826611e+02 -5.437093257513e+03 1.912622370331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863713 -18.802352 -18.799986 -14.218977 -10.030009 -9.994841 -9.955896 -9.952437 -9.949142 -9.946143 -9.943972 -9.938300 -9.937964 -9.937054 -9.937001 -9.928923 -9.928437 -9.927271 -9.926672 -9.926266 -9.925396 -9.925043 -1.113962 -1.055121 -0.955255 -0.836759 -0.802984 -0.786630 -0.773739 -0.757990 -0.719642 -0.714175 -0.698616 -0.667903 -0.656626 -0.596807 -0.592425 -0.582192 -0.572947 -0.551790 -0.515251 -0.508088 -0.488299 -0.484898 -0.481527 -0.474635 -0.462667 -0.447334 -0.440809 -0.426702 -0.425008 -0.414369 -0.407263 -0.397595 -0.389116 -0.383881 -0.379122 -0.371519 -0.367137 -0.352898 -0.340746 -0.339917 -0.326949 -0.315385 -0.303912 -0.303085 -0.273085 -0.267536 -0.260522 -0.258982 -0.250870 -0.240058 -0.228023 -0.199479 -0.145090 -0.104408 -0.074048 -0.060100 -0.039058 -0.026660 0.011498 0.033865 0.038677 0.069718 0.075296 0.079853 0.086521 0.092138 0.097131 0.110115 0.112740 0.114589 0.123403 0.139980 0.143549 0.146684 0.152740 0.156595 0.170064 0.182255 0.186619 0.202108 0.205045 0.209964 0.214467 0.230589 0.233017 0.236125 0.239066 0.250825 0.251549 0.265637 0.270740 0.272663 0.279439 0.280595 0.290273 0.292402 0.302227 0.307563 0.313292 0.318188 0.319440 0.326526 0.328554 0.336896 0.340606 0.345788 0.349569 0.350829 0.352138 0.366483 0.366808 0.375932 0.384036 0.384291 0.392054 0.395048 0.403913 0.405273 0.417000 0.421217 0.422444 0.437719 0.439334 0.449758 0.459473 0.467757 0.486222 0.502920 0.507588 0.518897 0.519351 0.535485 0.537586 0.540173 0.557465 0.570980 0.581906 0.586296 0.608737 0.609554 0.617369 0.630486 0.638114 0.649409 0.650400 0.657158 0.660809 0.672161 0.692413 0.707188 0.728507 0.728731 0.745254 0.760264 0.773015 0.775626 0.815768 0.826883 0.841411 0.856793 0.881940 0.897450 0.928996 0.931648 0.948396 0.965540 0.974095 0.979462 0.985347 0.989089 1.003509 1.011768 1.024471 1.073495 1.080925 1.105034 1.126016 1.144597 1.174436 1.186106 1.213501 1.225686 1.235949 1.255397 1.268302 1.299905 1.356351 1.365667 1.399142 1.427080 1.449917 1.566812 1.736878 1.748821 22.211857 22.417578 22.457519 22.489816 22.497930 22.567072 22.580944 22.594839 22.611618 22.655058 22.674683 22.698436 22.727110 22.743451 22.754527 22.764027 22.768168 22.808593 31.337677 41.448811 41.496959 41.549009 29.115400 29.116896 29.117154 22.046728 15.954506 15.951737 15.953524 15.952231 15.952178 15.952298 15.953452 15.951866 15.953029 15.953176 15.953676 15.953536 15.954252 15.953474 15.954246 15.955180 15.954337 15.954354 2.461556 2.507982 2.807781 1.499969 1.591419 1.811253 1.630246 1.756065 1.663236 1.717031 1.668553 1.682363 1.874402 1.792589 1.458402 1.712365 1.467011 1.680652 1.944657 1.556979 1.659996 1.796223 1.621723 1.407436 1.485866 1.602528 1.930661 1.710404 1.514047 1.401452 1.499140 1.462405 1.497091 1.040083 1.550324 1.464318 1.687051 1.469969 1.742474 1.152113 1.036492 1.597627 1.541264 1.313092 1.268290 2.254749 1.499690 2.423205 1.180530 2.576888 1.403743 1.337975 2.359466 1.503090 1.726650 1.418798 1.546915 1.977667 1.706531 2.810750 1.579538 2.812409 1.779586 1.888062 1.308878 1.201705 1.183859 1.252759 1.796151 1.265272 1.721746 1.379007 1.733356 1.904549 1.609300 1.648523 1.563717 1.445548 1.445750 1.660743 1.539860 2.024720 1.363393 1.285623 1.262407 1.575418 1.280000 1.583082 1.340806 1.306989 1.933018 1.795647 1.329376 1.720354 1.946140 1.456626 2.007383 2.008617 1.384860 2.067867 1.951085 1.985011 1.436508 1.390877 1.838504 2.239838 1.841812 1.545539 1.759639 1.808338 1.785804 1.982061 1.483753 2.085978 2.270345 2.653648 2.007670 1.486475 2.311296 2.026220 1.472934 1.569508 2.207242 1.545661 2.372095 2.123325 2.601514 2.488489 1.549828 2.213011 1.623639 1.766952 2.580019 2.492688 2.272444 2.408718 1.792816 2.727706 2.135823 2.777900 3.068233 2.152985 1.734790 2.474645 3.120755 2.410497 3.341029 2.835888 2.649514 2.306065 2.232154 2.343002 2.096142 2.147170 2.255735 2.617406 2.359700 2.405244 2.301639 2.306947 2.630137 2.649249 2.750822 2.873019 2.921142 2.736343 2.634229 2.835378 2.873306 2.838132 2.900436 2.809893 2.927095 2.971773 2.916777 2.855598 2.950798 2.643291 3.009051 2.752469 2.917688 2.991424 2.913321 3.128521 3.043413 3.158689 2.892968 3.735583 2.846217 2.900732 2.903528 4.896959 5.361440 5.436116 57.412803 57.401135 57.410023 57.407739 57.403907 57.405535 57.407472 57.409735 57.408982 57.408627 57.404701 57.400996 57.405894 57.393901 57.398504 57.387523 57.386323 57.384691 80.066679 105.851669 105.842108 105.838815 9.659411826611D+02 PT2872.600S Mon Sep 4 10:58:49 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H -0.180218 -0.206230 -0.194541 0.058361 0.054209 0.019473 0.358006 0.542471 -0.069892 0.496191 0.501371 0.335993 -0.684941 -0.475486 -0.526363 -0.487436 -0.508998 -0.462395 -0.462653 -0.471003 0.274790 -0.245170 0.266842 0.277453 0.251688 0.250596 0.247326 0.250661 0.249705 0.302262 0.237930 0.00000 -9.99484 -9.95590 -9.95244 -9.94914 -9.94614 -9.94397 -9.93830 -9.93796 -9.93705 -9.93700 -9.92892 -9.92844 -9.92727 -9.92667 -9.92627 -9.92540 -9.92504 -1.11396 -1.05512 -0.95525 -0.83676 -0.80298 -0.78663 -0.77374 -0.75799 -0.71964 -0.71418 -0.69862 -0.66790 -0.65663 -0.59681 -0.59242 -0.58219 -0.57295 -0.55179 -0.51525 -0.50809 -0.48830 -0.48490 -0.48153 -0.47464 -0.46267 -0.44733 -0.44081 -0.42670 -0.42501 -0.41437 -0.40726 -0.39759 -0.38912 -0.38388 -0.37912 -0.37152 -0.36714 -0.35290 -0.34075 -0.33992 -0.32695 -0.31538 -0.30391 -0.30309 -0.27308 -0.26754 -0.26052 -0.25898 -0.25087 -0.24006 -0.22802 -0.19948 -0.14509 -0.10441 -0.07405 -0.06010 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1.21350 1.22569 1.23595 1.25540 1.26830 1.29991 1.35635 1.36567 1.39914 1.42708 1.44992 1.56681 1.73688 1.74882 22.21186 22.41758 22.45752 22.48982 22.49793 22.56707 22.58094 22.59484 22.61162 22.65506 22.67468 22.69844 22.72711 22.74345 22.75453 22.76403 22.76817 22.80859 31.33768 41.44881 41.49696 41.54901 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 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85921 0.95975 0.89525 0.97891 1.18751 1.24890 0.17663 0.32656 0.44394 1.13278 0.85881 0.99222 0.93466 1.10682 1.11469 1.05747 0.31675 0.31910 0.37810 1.13279 0.85878 0.99478 0.93445 1.36570 0.87140 1.03860 0.44444 0.18282 0.36821 1.15960 0.83053 0.89019 0.63422 0.98665 0.95655 0.98576 0.14955 0.04573 0.31142 1.17431 0.81366 0.74585 0.52981 0.92070 0.91162 0.77829 -0.09482 -0.04861 0.21930 1.17429 0.81365 0.74625 0.51347 0.91794 0.92007 0.78097 -0.04509 -0.05920 0.21842 1.17427 0.81377 0.74917 0.45122 0.90529 0.93139 0.79951 -0.24238 -0.17385 0.21560 1.17434 0.81380 0.75294 0.44501 0.92744 0.90855 0.77383 -0.09122 -0.42177 0.20746 1.17436 0.81362 0.76335 0.43072 0.83215 0.87722 0.84451 -0.02582 0.14976 0.21077 1.17434 0.81380 0.75569 0.44109 0.92884 0.91380 0.76712 -0.09306 -0.38027 0.20664 1.17434 0.81381 0.75523 0.43986 0.92518 0.91707 0.76892 -0.24876 -0.22650 0.20721 1.17428 0.81389 0.75160 0.43171 0.91517 0.91291 0.80942 -0.14093 -0.22554 0.23260 1.17432 0.81394 0.74353 0.61441 0.91042 0.94130 0.77253 0.24282 0.22040 0.24693 1.17435 0.81398 0.74914 0.56968 0.95259 0.91128 0.75838 0.18188 0.11496 0.23433 1.17436 0.81396 0.74939 0.57427 0.92245 0.93518 0.75988 0.14480 0.17504 0.24851 1.17438 0.81395 0.75064 0.58008 0.92406 0.93873 0.74911 0.12870 0.16077 0.24350 1.17437 0.81396 0.75038 0.57188 0.94524 0.91430 0.75486 0.21407 0.09220 0.24645 1.17437 0.81399 0.75157 0.56822 0.91423 0.94296 0.75574 0.08355 0.20194 0.24895 1.17437 0.81399 0.75154 0.57058 0.92596 0.93163 0.75473 0.11087 0.17486 0.24938 1.17432 0.81405 0.75038 0.56177 0.92088 0.93579 0.77346 0.11039 0.17579 0.22082 1.17436 0.81401 0.77871 0.26488 0.75739 0.86009 0.91679 -0.09264 0.04358 0.20404 1.17440 0.81412 0.75418 0.53856 0.94303 0.91786 0.74749 0.12941 -0.02000 0.24117 0.51336 0.22023 0.51232 0.21480 0.51565 0.23865 0.51466 0.23970 0.51490 0.24359 0.51523 0.23764 0.51531 0.23892 0.50423 0.19219 0.51553 0.25201 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H -0.209075 -0.211394 -0.191953 0.049806 0.049893 0.019221 0.376025 0.509629 -0.070635 0.472012 0.473638 0.324883 -0.680586 -0.460565 -0.497845 -0.463911 -0.477716 -0.455523 -0.457909 -0.437655 0.278794 -0.240240 0.266408 0.272885 0.245701 0.245643 0.241515 0.247136 0.245778 0.303575 0.232466 0.00000 2.80654244e+00 -9.51678869e-01 -6.02884629e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1335 -2.4189 -0.0015 7.5325 -145.5474 -109.1802 -129.3050 11.3938 0.0079 -0.0008 -17.5365 18.8306 -1.2941 11.3938 0.0079 -0.0008 341.9913 -13.4822 0.0279 36.9425 -40.1041 -0.0473 -25.4711 3.5099 0.0019 0.0078 -8939.7469 -1626.4188 -136.9895 158.3592 0.4642 57.2905 -0.0291 0.1951 -0.0343 -1569.4608 -1374.1180 -369.9075 -0.0464 0.0744 -25.9032 0 -970.4504263 6.181E-9 1.021E-4 -13.0379664,14.0001232,-0.9621568,8.4710416,0.0058365,-0.0006179 C01 [X(C18H9N1O3)] 2.8065424 -0.9516789 -0.0006029 @ -0.000386813 0.000361664 -0.000005505 0.000013780 -0.000082574 -0.000046192 0.000060743 -0.000136356 -0.000046215 -0.000132321 0.000343278 0.000129035 -0.000072747 -0.000102071 0.000000382 0.000072844 0.000040210 -0.000000388 -0.000047725 0.000116837 0.000001620 0.000001328 0.000107415 -0.000000187 0.000426539 -0.000385263 -0.000000994 0.000003784 -0.000023101 0.000000004 -0.000061729 -0.000017660 -0.000000022 -0.000099609 0.000145568 0.000000693 0.000025377 -0.000086053 0.000000390 -0.000000955 0.000025116 -0.000000162 0.000002826 -0.000061261 -0.000000173 -0.000020613 0.000018455 -0.000000014 -0.000010125 -0.000035908 -0.000000198 -0.000026993 0.000045287 -0.000000076 0.000032258 -0.000042931 0.000000015 -0.000084810 -0.000073074 -0.000004175 0.000197223 -0.000090428 -0.000028805 0.000050092 -0.000014534 0.000000018 -0.000011555 -0.000013981 0.000000181 0.000006081 0.000010923 0.000000199 0.000006342 -0.000004440 0.000000080 0.000005458 0.000008385 -0.000000011 -0.000004445 -0.000021348 0.000000166 0.000024961 0.000007383 0.000000060 0.000019863 -0.000020735 0.000000041 -0.000009243 -0.000011353 0.000000216 0.000020185 -0.000007449 0.000000015 278.1974999999998 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000160332 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C18H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19862.inp" -scrdir="/scratch/" chk=000160332-Freq.chk nprocshared=8 mem=21GB #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 000160332 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000426 0.000102 0.002610 0.000577 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.797698e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.0792853547 238 564 238 74 74 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 31 31 31 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 0 278.1974999999998 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591280 0.000000 2.708959 2.299909 0.000000 2.431430 1.299016 1.291509 0.000000 3.755562 6.880376 6.464145 5.989922 0.000000 4.974289 8.262951 7.662366 7.310418 1.436656 0.000000 2.502061 5.922804 5.181643 4.883873 1.444173 2.480759 0.000000 4.200120 6.713609 6.794737 6.060194 1.457886 2.506387 2.527626 0.000000 1.411733 4.548404 4.087604 3.586455 2.410659 3.731210 1.409570 2.800292 0.000000 5.248224 8.766468 7.790622 7.676288 2.496902 1.444761 2.859356 3.829503 4.266738 0.000000 6.239769 9.332454 8.947897 8.481869 2.496697 1.443421 3.806795 2.890982 4.907241 2.497222 0.000000 2.331358 4.275112 4.563825 3.680111 2.842616 4.279140 2.513956 2.438567 1.428446 5.169244 5.146798 0.000000 3.657286 5.537269 5.980421 5.065039 2.495614 3.801157 2.925664 1.414548 2.455543 4.992391 4.305512 1.416803 0.000000 3.030474 6.621671 5.387817 5.432666 2.505288 2.869211 1.442043 3.845009 2.520900 2.467284 4.312482 3.848072 4.367543 0.000000 5.650944 8.016951 8.230675 7.449918 2.496606 2.862527 3.831695 1.450908 4.250400 4.307189 2.466356 3.779036 2.495428 5.001355 0.000000 4.411085 8.002098 6.738158 6.816613 2.868343 2.491359 2.448674 4.326220 3.763345 1.445502 3.811608 4.962267 5.188646 1.383986 5.176575 0.000000 6.489443 9.184000 9.162034 8.504570 2.864356 2.490033 4.308450 2.470405 5.082393 3.813262 1.449568 4.908970 3.758876 5.181616 1.380056 4.981262 0.000000 6.653010 10.186163 9.149565 9.083879 3.788548 2.473338 4.282416 4.979671 5.689250 1.423120 2.853360 6.551794 6.251444 3.770450 5.143113 2.505836 4.302744 0.000000 7.441660 10.663671 10.131104 9.757294 3.784187 2.468867 4.949465 4.309248 6.170957 2.851763 1.418327 6.529902 5.723793 5.143831 3.766408 4.297132 2.507929 2.450186 0.000000 2.325900 2.898623 3.675071 2.557564 4.252335 5.685909 3.665752 3.852904 2.300117 6.468689 6.592343 1.445839 2.638780 4.802617 5.121169 6.063074 6.316397 7.876827 7.972231 0.000000 1.408215 2.323199 2.350689 1.438570 4.598667 5.956698 3.600049 4.621918 2.230019 6.448357 7.078789 2.261422 3.666051 4.381598 6.017007 5.745967 7.066895 7.869754 8.380185 1.384442 0.000000 7.615768 11.042441 10.218400 10.020682 4.282972 2.846317 5.137922 5.168642 6.494213 2.460581 2.461545 7.125370 6.552384 4.927861 4.927899 3.792130 3.799249 1.408707 1.413514 8.529075 8.721402 0.000000 4.522423 5.782725 6.597795 5.545832 3.488738 4.683840 4.020228 2.180087 3.456774 5.964569 4.942702 2.191155 1.094566 5.462076 2.729523 6.256546 4.104863 7.156789 6.342408 2.992671 4.247187 7.313848 0.000000 2.727353 6.208376 4.673086 4.946994 3.485648 3.963098 2.189510 4.714313 2.769313 3.466304 5.406457 4.195669 4.997125 1.094130 5.968961 2.163348 6.244155 4.666193 6.215032 4.858853 4.135332 5.909579 6.076652 0.000000 6.234497 8.174814 8.677632 7.771895 3.482584 3.958464 4.712500 2.191975 4.886354 5.403168 3.462830 4.118365 2.709249 5.974963 1.096018 6.243367 2.153072 6.214058 4.658173 5.297999 6.374785 5.907229 2.482739 6.891168 0.000000 5.098738 8.661783 7.168558 7.422680 3.964079 3.476004 3.447230 5.421965 4.668442 2.190632 4.683965 5.948647 6.262619 2.154583 6.240554 1.095871 5.949890 2.727139 4.923616 6.956672 6.486756 4.130290 7.337649 2.501583 7.316369 0.000000 7.564907 10.150526 10.223298 9.526253 3.960264 3.474580 5.404267 3.466333 6.154699 4.686003 2.193103 5.887840 4.646787 6.245719 2.153414 5.949729 1.096042 4.929073 2.730698 7.261195 8.087803 4.138705 4.808151 7.317633 2.489155 6.865552 0.000000 7.119223 10.703023 9.461019 9.537802 4.671014 3.464702 4.916574 5.954649 6.317828 2.178381 3.949275 7.321463 7.164254 4.109665 6.213854 2.730873 5.398660 1.095920 3.443190 8.576595 8.417538 2.176797 8.115699 4.824147 7.292269 2.492776 6.008420 0.000000 8.393693 11.502236 11.097417 10.656043 4.667642 3.461041 5.926967 4.944281 7.077776 3.947786 2.175102 7.290350 6.337651 6.215389 4.108876 5.393169 2.734584 3.441414 1.096036 8.735343 9.253835 2.179461 6.813018 7.293630 4.817170 6.002445 2.498487 4.345907 0.000000 3.364636 2.786000 4.203743 2.944451 5.122730 6.557103 4.692644 4.482902 3.362270 7.442817 7.333028 2.287206 3.118671 5.877061 5.586682 7.115607 6.877288 8.834461 8.739287 1.086859 2.200044 9.401053 3.089340 5.944156 5.555584 8.029040 7.738081 9.578598 9.426410 0.000000 8.667339 12.120521 11.239913 11.082215 5.378074 3.941418 6.205611 6.235882 7.574104 3.450114 3.449471 8.220441 7.629088 5.898160 5.897332 4.674787 4.680392 2.171800 2.175255 9.623545 9.797998 1.095104 8.362875 6.830099 6.825791 4.827782 4.834592 2.504024 2.504837 10.495509 0.000000 C18H9NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,19,18,17,15,16,14,13,20,11,10,8,12,7,21,6,5,9,4,2,3,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:31OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s5;s1s7;s6;s6;s9;s8s12;s7;s8;s10s14;s11s15;s10;s11;s12;s1s4s20;s18s19;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7754060 0.1604097 0.1329136 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= 11325 NPrTT= 59829 LenC2= 9759 LenP2D= 32341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.85D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -970.030235147529 -970.099725583776 -0.069490436247 -966.080670667777 4.019054915999 -970.108826196442 -4.028155528666 -970.247133253729 -0.138307057287 -970.403114661069 -0.155981407340 -970.442682337173 -0.039567676105 -970.443640035041 -0.000957697867 -970.446446856565 -0.002806821524 -970.449961388474 -0.003514531909 -970.450245507600 -0.000284119126 -970.450357849002 -0.000112341401 -970.450385438562 -0.000027589560 -970.450431510741 -0.000046072179 -970.450428732435 0.000002778305 -970.450432142909 -0.000003410473 -970.450432161048 -0.000000018139 -970.450432161870 -0.000000000822 -970.450432232587 -0.000000070717 -970.450432234792 -0.000000002205 -970.450432235205 -0.000000000413 -970.450432235275 -0.000000000070 -970.450432235280 -0.000000000005 -970.450432235 23 9.659411411516e+02 -5.437093200277e+03 1.912622341535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477565. IVT= 192264 IEndB= 192264 NGot= 2818572288 MDV= 2413920564 LenX= 2413920564 LenY= 2413863479 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294737. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.26D-14 1.04D-09 XBig12= 2.47D+03 3.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.26D-14 1.04D-09 XBig12= 8.69D+02 1.04D+01. 93 vectors produced by pass 2 Test12= 1.26D-14 1.04D-09 XBig12= 4.02D+00 1.81D-01. 93 vectors produced by pass 3 Test12= 1.26D-14 1.04D-09 XBig12= 5.64D-03 9.60D-03. 89 vectors produced by pass 4 Test12= 1.26D-14 1.04D-09 XBig12= 2.52D-06 1.50D-04. 26 vectors produced by pass 5 Test12= 1.26D-14 1.04D-09 XBig12= 1.48D-10 9.65D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.04D-09 XBig12= 2.38D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 489 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.831 -15.265 244.199 0.021 0.007 77.148 1103.927 -80.131 672.727 0.049 0.026 118.684 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.600S Tue Sep 5 17:35:18 2017 -18.86371 -18.80235 -18.79999 -14.21898 -10.03001 -9.99484 -9.95590 -9.95244 -9.94914 -9.94614 -9.94397 -9.93830 -9.93796 -9.93706 -9.93700 -9.92892 -9.92844 -9.92727 -9.92667 -9.92627 -9.92540 -9.92504 -1.11396 -1.05512 -0.95525 -0.83676 -0.80298 -0.78663 -0.77374 -0.75799 -0.71964 -0.71418 -0.69862 -0.66790 -0.65663 -0.59681 -0.59243 -0.58219 -0.57295 -0.55179 -0.51525 -0.50809 -0.48830 -0.48490 -0.48153 -0.47464 -0.46267 -0.44733 -0.44081 -0.42670 -0.42501 -0.41437 -0.40726 -0.39759 -0.38912 -0.38388 -0.37912 -0.37152 -0.36714 -0.35290 -0.34075 -0.33992 -0.32695 -0.31539 -0.30391 -0.30309 -0.27308 -0.26754 -0.26052 -0.25898 -0.25087 -0.24006 -0.22802 -0.19948 -0.14509 -0.10441 -0.07405 -0.06010 -0.03906 -0.02666 0.01150 0.03386 0.03868 0.06972 0.07530 0.07985 0.08652 0.09214 0.09713 0.11011 0.11274 0.11459 0.12340 0.13998 0.14355 0.14668 0.15274 0.15659 0.17006 0.18225 0.18662 0.20211 0.20504 0.20996 0.21447 0.23059 0.23302 0.23612 0.23906 0.25082 0.25155 0.26563 0.27074 0.27266 0.27944 0.28059 0.29027 0.29240 0.30223 0.30756 0.31329 0.31819 0.31944 0.32652 0.32855 0.33690 0.34061 0.34579 0.34957 0.35083 0.35214 0.36648 0.36680 0.37593 0.38403 0.38429 0.39205 0.39505 0.40391 0.40527 0.41700 0.42121 0.42244 0.43772 0.43933 0.44976 0.45947 0.46776 0.48622 0.50292 0.50759 0.51890 0.51935 0.53549 0.53759 0.54017 0.55746 0.57098 0.58191 0.58629 0.60874 0.60955 0.61737 0.63048 0.63811 0.64941 0.65040 0.65716 0.66081 0.67216 0.69241 0.70719 0.72851 0.72873 0.74525 0.76026 0.77301 0.77563 0.81577 0.82688 0.84141 0.85679 0.88194 0.89745 0.92900 0.93165 0.94839 0.96554 0.97409 0.97946 0.98535 0.98909 1.00351 1.01177 1.02447 1.07349 1.08092 1.10503 1.12602 1.14460 1.17444 1.18610 1.21350 1.22569 1.23595 1.25540 1.26830 1.29991 1.35635 1.36567 1.39914 1.42708 1.44992 1.56681 1.73688 1.74882 22.21186 22.41758 22.45752 22.48981 22.49793 22.56707 22.58094 22.59484 22.61162 22.65506 22.67468 22.69844 22.72711 22.74345 22.75453 22.76403 22.76817 22.80859 31.33768 41.44881 41.49696 41.54901 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H -0.209076 -0.211394 -0.191954 0.049807 0.049890 0.019225 0.376030 0.509634 -0.070640 0.472004 0.473630 0.324884 -0.680588 -0.460566 -0.497846 -0.463913 -0.477711 -0.455524 -0.457908 -0.437656 0.278795 -0.240239 0.266410 0.272887 0.245702 0.245644 0.241515 0.247137 0.245779 0.303576 0.232467 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.209076 -0.211394 -0.191954 0.049807 0.049890 0.019225 0.376030 0.509634 -0.070640 0.472004 0.473630 0.324884 -0.414178 -0.187679 -0.252144 -0.218269 -0.236196 -0.208387 -0.212129 -0.134080 0.278795 -0.007773 0.00000 2.80392717e+00 9.59342834e-01 6.02964058e-04 4.60830975e+02 -1.52653944e+01 2.44198533e+02 2.05663229e-02 6.92918641e-03 7.71477708e+01 -3.6971 -0.0002 0.0005 0.0008 4.8271 11.2795 47.6514 57.9390 105.1407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6312 57.9354 105.1406 106.0274 136.1719 203.4622 209.9784 229.3977 239.2373 266.8871 330.1374 344.8119 387.1570 422.7858 423.9484 464.5325 481.3030 497.3618 510.8681 522.8629 531.6636 547.2887 563.6272 565.2788 590.8762 648.4684 668.6582 682.0602 703.2033 729.4439 749.7603 751.8749 762.5332 772.9686 804.9103 823.4872 843.4171 862.5261 869.2189 874.8504 902.3230 908.2087 923.5085 974.1489 981.8005 991.1115 997.0908 1036.1113 1074.0763 1087.3106 1106.1114 1124.3048 1158.7510 1175.6704 1182.3739 1193.9522 1219.8333 1238.3239 1255.5469 1257.3927 1324.5769 1332.2693 1355.3985 1383.3244 1394.6746 1410.8451 1425.2177 1431.2795 1438.4894 1461.7922 1491.7793 1504.3081 1539.0711 1567.9705 1599.4736 1605.7603 1623.9571 1639.5541 3124.7120 3127.9216 3135.6698 3137.1591 3148.9041 3152.5829 3161.1593 3166.2913 3249.1762 7.8234 12.3303 5.8301 9.5579 6.1296 4.8480 4.4948 4.5625 8.8252 9.5493 4.6155 6.1482 6.9583 3.6935 7.2238 7.3376 5.4941 5.8287 3.7963 4.2112 8.9619 3.2601 6.7834 4.7411 5.0135 7.5082 3.8357 8.1159 3.9177 10.0022 6.6121 3.1817 5.8140 1.2617 5.0768 1.4749 2.3645 1.8366 6.7644 1.6635 8.0900 1.7036 1.5072 5.4374 1.3488 1.3809 1.3917 4.1371 2.0217 3.7693 2.8216 2.3893 1.4985 1.3157 2.2769 1.3296 2.0612 1.6612 2.4866 2.8831 4.0690 3.3065 13.1262 2.0270 6.6981 2.4758 4.9251 3.1617 6.2104 4.7392 3.8203 7.3220 7.3319 5.3700 8.3974 6.6127 7.5403 7.7699 1.0863 1.0864 1.0897 1.0905 1.0982 1.0929 1.0990 1.0973 1.0993 0.0105 0.0244 0.0380 0.0633 0.0670 0.1182 0.1168 0.1415 0.2976 0.4008 0.2964 0.4307 0.6145 0.3890 0.7650 0.9329 0.7499 0.8495 0.5838 0.6783 1.4925 0.5753 1.2696 0.8926 1.0313 1.8602 1.0104 2.2245 1.1414 3.1357 2.1900 1.0597 1.9918 0.4442 1.9379 0.5893 0.9910 0.8050 3.0112 0.7501 3.8808 0.8279 0.7573 3.0401 0.7660 0.7992 0.8152 2.6168 1.3742 2.6255 2.0340 1.7794 1.1855 1.0715 1.8754 1.1167 1.8071 1.5009 2.3095 2.6857 4.2062 3.4578 14.2077 2.2854 7.6762 2.9036 5.8943 3.8161 7.5716 5.9666 5.0090 9.7623 10.2326 7.7786 12.6576 10.0460 11.7163 12.3061 6.2490 6.2625 6.3130 6.3232 6.4157 6.3996 6.4708 6.4812 6.8377 0.1853 0.1249 2.0442 1.3620 0.3864 10.2771 0.2544 4.1686 1.7075 0.0925 0.4338 1.2621 1.6256 0.0901 2.9866 2.2530 0.3203 3.5574 0.5085 0.2484 0.7123 0.6776 0.5689 0.0043 0.4548 9.7010 0.0142 7.3134 9.8644 7.0669 10.1324 41.8125 23.2418 5.9702 9.1745 4.8925 1.7903 35.8261 4.6746 24.3597 13.4754 93.8955 12.1702 2.0086 2.4882 0.0094 1.0581 10.4371 3.8489 19.0263 10.2026 13.1566 8.5330 84.7538 181.8950 79.9114 124.1085 3.7951 140.8482 108.6113 0.2572 9.2101 140.3751 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