Gaussian 09 GINC-KIMIK2104 CBGUSER 000153629 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26042.inp" -scrdir="/scratch/" chk=000153629.chk nprocshared=8 mem=21GB #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 000153629 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 6 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 9 20 12 21 7 11 7 8 10 7 11 22 23 9 24 12 14 25 13 14 15 16 26 17 27 18 28 19 29 19 30 31 32 33 34 35 36 37 1.3621 1.4263 1.3622 1.4263 1.2284 1.2468 1.491 1.3769 1.3771 1.5195 1.5374 1.0961 1.0957 1.395 1.0856 1.3949 1.3947 1.0858 1.4541 1.3949 1.395 1.3949 1.0866 1.3949 1.0853 1.395 1.0867 1.3947 1.0861 1.3949 1.0861 1.0861 1.0946 1.0935 1.0947 1.0933 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 7 7 8 7 7 7 11 11 22 3 3 5 5 5 9 1 1 8 5 5 14 4 4 6 2 2 9 11 11 15 10 10 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 10 10 11 22 23 22 23 23 5 6 6 9 24 24 8 12 12 14 25 25 6 13 13 9 14 14 15 16 16 12 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0314 117.0313 118.6887 118.6698 122.6415 116.9083 108.1607 106.5452 106.1515 108.4184 110.6489 118.9685 122.4697 118.5461 118.6756 122.3816 118.9335 119.4774 120.5259 119.9966 118.6816 122.0764 119.241 119.8034 120.4332 119.748 120.5451 119.4479 120.007 119.9956 120.0067 119.9977 119.9976 119.6082 120.3941 120.0007 122.6485 117.3508 119.9953 121.4501 118.5545 119.9989 120.0344 119.9667 119.997 120.0229 119.98 120.0104 119.9963 119.9933 110.6179 108.2593 110.4954 108.6565 110.0904 108.658 108.2568 110.5029 110.6206 108.6617 108.6424 110.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 21 21 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 11 11 22 22 23 23 7 7 22 22 23 23 5 5 24 24 1 1 8 8 5 5 25 25 4 4 6 6 2 2 9 9 11 11 16 16 11 11 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 32 33 34 9 14 35 36 37 3 6 3 6 9 24 9 24 14 25 14 25 3 5 3 5 3 5 4 13 4 13 4 13 1 12 1 12 2 14 2 14 12 26 12 26 15 16 15 16 10 26 10 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -90.0007 90.0011 -60.7118 -179.6612 61.459 90.0012 -89.9891 -179.5758 61.5372 -60.6435 -148.6626 29.9352 31.4033 -149.9989 -179.9224 1.2064 0.009 -178.8623 179.9296 0.2858 -0.0018 -179.6456 -31.3555 150.0985 -151.0109 30.4432 90.0026 -88.5434 -2.823 178.6001 117.8987 -60.6783 -123.1939 58.2292 179.9845 -0.0173 -1.1047 178.8936 0.0266 -179.9831 -179.9716 0.0187 0.0029 -179.8845 179.657 -0.2304 -178.5743 1.4059 -0.0065 179.9738 179.979 -0.1345 -0.0114 179.8751 179.9868 0.0571 0.0066 -179.9232 -179.9847 0.0368 -0.0045 -179.983 -0.0039 -179.9886 179.9295 -0.0553 -0.0002 -179.9881 179.9789 -0.009 -0.0008 -179.9968 179.984 -0.0121 0.0028 179.9988 179.9908 -0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10376 LenP2D= 32856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.96D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00328 0.00483 0.01088 0.01306 0.01342 0.01589 0.01691 0.01931 0.02009 0.02135 0.02152 0.02156 0.02156 0.02157 0.02158 0.02158 0.02164 0.02173 0.02182 0.02222 0.02268 0.02299 0.02348 0.02445 0.03461 0.03745 0.04053 0.04677 0.06429 0.09970 0.10156 0.10207 0.10730 0.10828 0.12908 0.14621 0.15439 0.15814 0.15955 0.15983 0.16000 0.16001 0.16002 0.16005 0.16008 0.16042 0.16086 0.16210 0.16612 0.19867 0.21711 0.21997 0.22032 0.22172 0.23463 0.23529 0.23884 0.24414 0.24670 0.24877 0.24993 0.25664 0.25799 0.28871 0.29469 0.30320 0.31685 0.33231 0.33911 0.34172 0.34259 0.34285 0.34315 0.34393 0.34422 0.34644 0.34942 0.35193 0.35208 0.35265 0.35267 0.35294 0.35321 0.35510 0.37403 0.37738 0.38489 0.41699 0.42258 0.42533 0.42888 0.44632 0.45859 0.46449 0.46484 0.46721 0.47311 0.48734 0.49209 0.51304 0.52055 0.52825 0.84080 0.90727 RFO step: Lambda=-5.30826178D-08. 1 2 3 0.00164038 0.00000129 0.00000000 0.00000064 0.00000007 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 R36 R37 R38 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 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 2.67895 2.80334 2.65444 2.80439 2.39486 2.38866 2.81951 2.68179 2.68941 2.90181 2.91259 2.09421 2.08821 2.65692 2.06745 2.69827 2.65288 2.06807 2.84142 2.67630 2.68613 2.68811 2.06808 2.66658 2.06922 2.66092 2.06934 2.67293 2.06989 2.67672 2.06989 2.07062 2.08955 2.07963 2.08985 2.07888 2.08988 2.08505 1.98272 2.03351 2.14080 2.06804 2.07429 1.99279 1.93909 1.86326 1.89313 1.89908 1.87238 2.11781 2.07126 2.09379 2.10915 2.12830 2.04497 2.06663 2.12391 2.09256 2.10449 2.06217 2.11645 2.11690 2.11051 2.05578 2.14946 2.05016 2.08202 2.14346 2.06005 2.07966 2.10231 2.12249 2.05829 2.09981 2.10368 2.07970 2.10279 2.06017 2.12022 2.09617 2.09306 2.09396 2.09437 2.09454 2.09428 2.09357 2.09388 2.09573 1.93651 1.84148 1.92071 1.92762 1.91561 1.92088 1.83402 1.91171 1.94231 1.91931 1.93761 1.91735 -1.93799 1.21745 -1.04013 -3.12811 1.08344 0.97579 -2.22609 -3.06331 1.15879 -0.96473 3.10403 -0.06533 -0.02689 3.08694 -3.14154 -0.04323 -0.01066 3.08765 -3.12124 0.00820 0.03062 -3.12313 -1.80781 1.36081 2.32764 -0.78692 0.29153 -2.82303 -0.16635 2.97805 2.00611 -1.13267 -2.24556 0.89884 3.12044 -0.03474 0.02013 -3.13504 -0.01509 -3.09535 3.14054 0.06028 -0.00475 3.12140 -3.13381 -0.00766 -3.11600 0.02019 0.02279 -3.12421 -3.12444 0.03203 -0.04072 3.11576 3.13561 -0.00606 -0.00052 3.14100 -3.13738 0.00668 -0.00099 -3.14011 0.00187 3.14083 -3.13966 -0.00069 0.00115 -3.13884 3.14019 0.00020 -0.00170 3.13885 -3.14067 -0.00012 0.00020 -3.14036 3.14019 -0.00037 -0.00005 0.00004 0.00003 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00004 0.00017 0.00011 0.00014 0.00007 -0.00001 -0.00006 -0.00001 -0.00003 -0.00018 -0.00011 0.00004 0.00001 0.00003 0.00005 -0.00001 0.00001 -0.00002 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-0.00022 -0.00032 0.00019 0.00007 0.00030 0.00018 0.00006 0.00000 0.00003 -0.00003 -0.00121 -0.00110 -0.00098 -0.00087 -0.00028 -0.00021 -0.00017 -0.00011 0.00016 0.00015 0.00004 0.00003 -0.00015 -0.00008 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00006 -0.00003 0.00007 -0.00005 0.00005 0.00004 -0.00006 0.00003 -0.00007 -0.00012 0.00003 0.00006 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00014 -0.00027 0.00001 -0.00003 0.00002 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00006 -0.00003 0.00008 -0.00019 0.00015 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 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0.00018 -0.00014 0.00007 -0.00025 0.00008 -0.00016 0.00041 0.00016 -0.00002 -0.00006 -0.00001 -0.00004 -0.00110 -0.00098 -0.00108 -0.00096 -0.00030 -0.00027 -0.00009 -0.00005 0.00016 0.00014 0.00004 0.00002 -0.00010 -0.00010 0.00001 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 2.67879 2.80353 2.65461 2.80458 2.39493 2.38866 2.81949 2.68178 2.68935 2.90169 2.91252 2.09424 2.08819 2.65698 2.06746 2.69828 2.65292 2.06806 2.84144 2.67624 2.68612 2.68809 2.06808 2.66659 2.06921 2.66093 2.06934 2.67290 2.06989 2.67671 2.06989 2.07062 2.08949 2.07962 2.08983 2.07888 2.08984 2.08507 1.98294 2.03295 2.14061 2.06814 2.07438 1.99291 1.93906 1.86316 1.89303 1.89928 1.87228 2.11777 2.07129 2.09380 2.10912 2.12839 2.04491 2.06657 2.12406 2.09247 2.10444 2.06225 2.11643 2.11682 2.11048 2.05589 2.14915 2.05038 2.08212 2.14351 2.06002 2.07965 2.10228 2.12248 2.05833 2.09981 2.10376 2.07962 2.10281 2.06020 2.12017 2.09618 2.09302 2.09398 2.09436 2.09454 2.09428 2.09356 2.09391 2.09571 1.93650 1.84138 1.92055 1.92771 1.91573 1.92092 1.83405 1.91170 1.94219 1.91936 1.93754 1.91748 -1.93991 1.21585 -1.03939 -3.12742 1.08421 0.97738 -2.22425 -3.06377 1.15826 -0.96532 3.10436 -0.06488 -0.02642 3.08752 -3.14138 -0.04296 -0.01063 3.08779 -3.12131 0.00812 0.03067 -3.12309 -1.80821 1.36029 2.32731 -0.78737 0.29139 -2.82329 -0.16738 2.97701 2.00506 -1.13373 -2.24668 0.89771 3.12062 -0.03488 0.02020 -3.13529 -0.01501 -3.09551 3.14095 0.06045 -0.00478 3.12135 -3.13382 -0.00770 -3.11709 0.01921 0.02171 -3.12517 -3.12474 0.03176 -0.04080 3.11570 3.13576 -0.00592 -0.00048 3.14102 -3.13748 0.00658 -0.00098 -3.14010 0.00182 3.14080 -3.13969 -0.00070 0.00111 -3.13886 3.14014 0.00018 -0.00169 3.13887 -3.14068 -0.00011 0.00023 -3.14033 3.14020 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006764 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 6 6 8 8 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 9 20 12 21 7 11 7 8 10 7 11 22 23 9 24 12 14 25 13 14 15 16 26 17 27 18 28 19 29 19 30 31 32 33 34 35 36 37 1.4176 1.4835 1.4047 1.484 1.2673 1.264 1.492 1.4191 1.4232 1.5356 1.5413 1.1082 1.105 1.406 1.094 1.4279 1.4038 1.0944 1.5036 1.4162 1.4214 1.4225 1.0944 1.4111 1.095 1.4081 1.095 1.4145 1.0953 1.4165 1.0953 1.0957 1.1057 1.1005 1.1059 1.1001 1.1059 1.1034 -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 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 9 12 7 7 8 7 7 7 11 11 22 3 3 5 5 5 9 1 1 8 5 5 14 4 4 6 2 2 9 11 11 15 10 10 12 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 10 10 11 22 23 22 23 23 5 6 6 9 24 24 8 12 12 14 25 25 6 13 13 9 14 14 15 16 16 12 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 113.6013 116.5115 122.659 118.4902 118.8481 114.1785 111.1014 106.757 108.4685 108.8094 107.2797 121.3413 118.6745 119.9655 120.8452 121.9428 117.1681 118.4093 121.6911 119.8949 120.5786 118.1538 121.2638 121.2895 120.9231 117.7872 123.1552 117.4653 119.2908 122.8111 118.0325 119.1558 120.4534 121.6097 117.9312 120.31 120.5319 119.1581 120.4811 118.0389 121.4799 120.1015 119.9234 119.975 119.9986 120.0081 119.9932 119.953 119.9705 120.0765 110.954 105.5088 110.0485 110.4443 109.7565 110.0584 105.0816 109.5331 111.2863 109.9684 111.0168 109.8559 -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 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 20 20 9 9 9 21 21 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 11 11 22 22 23 23 7 7 22 22 23 23 5 5 24 24 1 1 8 8 5 5 25 25 4 4 6 6 2 2 9 9 11 11 16 16 11 11 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 20 20 20 12 12 21 21 21 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 32 33 34 9 14 35 36 37 3 6 3 6 9 24 9 24 14 25 14 25 3 5 3 5 3 5 4 13 4 13 4 13 1 12 1 12 2 14 2 14 12 26 12 26 15 16 15 16 10 26 10 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -111.0384 69.7546 -59.5953 -179.2273 62.0767 55.9085 -127.5456 -175.5145 66.3939 -55.2747 177.8478 -3.7433 -1.5405 176.8684 -179.9967 -2.4771 -0.6106 176.909 -178.8338 0.47 1.7542 -178.942 -103.5801 77.9688 133.3639 -45.0872 16.7037 -161.7474 -9.5313 170.6298 114.9415 -64.8973 -128.6612 51.4999 178.7878 -1.9905 1.1536 -179.6247 -0.8647 -177.3506 179.9398 3.454 -0.2723 178.8432 -179.5542 -0.4387 -178.5335 1.1566 1.306 -179.0039 -179.0174 1.8352 -2.3329 178.5197 179.657 -0.3471 -0.0298 179.9662 -179.7585 0.383 -0.0568 -179.9153 0.1069 179.9566 -179.8891 -0.0394 0.0661 -179.8421 179.9196 0.0114 -0.0977 179.843 -179.9473 -0.0066 0.0113 -179.9293 179.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779063 0.000000 5.868384 6.291891 0.000000 7.392504 8.253974 2.736368 0.000000 3.627839 4.115210 2.346527 4.240986 0.000000 5.138975 6.473534 2.412853 2.413198 2.587862 0.000000 4.849190 5.606193 1.228411 2.858461 1.490990 1.519462 0.000000 2.381483 3.663961 3.518090 5.096281 1.376880 2.954571 2.467762 0.000000 1.362144 2.394304 4.689050 6.404684 2.384338 4.324681 3.746853 1.394977 0.000000 4.151898 3.655104 2.818202 4.945642 1.377120 3.783707 2.467725 2.416139 2.789791 0.000000 6.629357 7.861624 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0.50703 0.23564 0.51839 0.21280 0.51425 0.20573 0.51567 0.22670 0.52330 0.22352 0.51341 0.20125 0.52023 0.24354 0.51952 0.23954 0.51972 0.23976 0.51683 0.24467 0.51707 0.24817 0.51964 0.27072 0.51713 0.24898 0.51891 0.26346 0.51702 0.24686 0.1033 5.6328 -0.2645 5.6399 -93.9474 -125.1061 -125.3932 -12.9271 2.1258 2.3414 20.8682 -10.2905 -10.5776 -12.9271 2.1258 2.3414 -52.7361 51.1990 3.8566 14.2330 5.5358 7.5954 -5.0202 -9.9833 -17.8755 -6.8583 -8614.9859 -1767.4143 -291.3404 -215.7073 310.2554 -68.7674 23.3263 -7.5981 -6.2901 -1884.9840 -1900.2158 -363.8543 20.8606 -65.7216 8.9682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941045 0.000000 6.108034 6.450242 0.000000 5.066474 6.609494 3.630794 0.000000 3.736636 4.249043 2.408149 3.282554 0.000000 5.250488 6.686208 2.414870 2.448864 2.621608 0.000000 4.979618 5.739341 1.267306 2.852167 1.492020 1.535574 0.000000 2.425504 3.758616 3.700352 3.328945 1.419144 3.028986 2.554475 0.000000 1.417640 2.491133 4.864691 4.454722 2.456993 4.434504 3.839479 1.405984 0.000000 4.243992 3.706491 2.835237 4.399671 1.423175 3.910035 2.505456 2.447111 2.826992 0.000000 5.351332 7.085598 3.412887 1.264024 3.371990 1.541275 2.583071 3.449443 4.757172 4.667861 0.000000 2.485012 1.404670 5.088998 5.359236 2.845656 5.300732 4.336849 2.452908 1.427864 2.447832 5.764387 0.000000 6.313487 8.375407 4.692420 2.410812 4.801675 2.607138 3.956367 4.702222 5.957972 6.140026 1.503617 7.094737 0.000000 3.764097 2.411193 4.238808 5.312709 2.455396 5.075624 3.803491 2.822520 2.454224 1.403845 5.707815 1.416239 7.152624 0.000000 7.020024 9.155786 5.177246 3.706676 5.486082 2.997282 4.516326 5.409668 6.697316 6.850671 2.568586 7.858431 1.421439 7.908453 0.000000 6.877548 9.038091 5.794201 2.827000 5.787969 3.900689 5.085986 5.565175 6.681142 7.070952 2.508933 7.840826 1.422485 7.987949 2.452368 0.000000 8.114714 10.420555 6.547839 4.867455 6.876435 4.408285 5.925587 6.708790 7.938991 8.251260 3.853926 9.160400 2.456872 9.281319 1.411092 2.826704 0.000000 7.991145 10.315886 7.043290 4.234887 7.117687 5.064258 6.368300 6.833433 7.924150 8.432885 3.813153 9.143758 2.457289 9.347179 2.829391 1.408099 2.451059 0.000000 8.554556 10.951723 7.368824 5.080701 7.589485 5.270709 6.724265 7.331945 8.487567 8.956243 4.340582 9.741096 2.837859 9.929964 2.448244 2.446123 1.414452 1.416457 0.000000 1.483462 3.214325 6.955964 5.387224 4.639633 6.161613 5.874354 3.430639 2.427824 5.016581 5.946753 3.131758 6.866250 4.403414 7.764358 7.156910 8.786058 8.253787 9.009124 0.000000 3.036395 1.484021 7.383937 7.514633 5.117839 7.350595 6.576483 4.407621 3.086113 4.766558 7.832173 2.456913 9.001142 3.574409 9.633185 9.709966 10.834322 10.901457 11.421982 3.499091 0.000000 4.809542 6.513886 3.216977 3.118614 2.834409 1.108210 2.193498 2.844840 4.174309 4.187536 2.164676 5.183929 2.900559 5.179263 2.992298 4.226834 4.336477 5.263332 5.309817 5.879517 6.964524 0.000000 6.322230 7.653173 2.482927 3.193089 3.484966 1.105034 2.134840 4.076073 5.475078 4.620496 2.166772 6.256546 2.807782 5.888170 2.829335 4.155907 4.169473 5.160484 5.167890 7.264640 8.311072 1.782340 0.000000 2.594552 4.626679 4.080486 2.955844 2.203132 2.698545 2.822605 1.094046 2.139726 3.454606 2.880602 3.426238 3.910108 3.915442 4.574801 4.750884 5.800169 5.939071 6.390812 3.565738 5.103895 2.315797 3.777617 0.000000 5.337652 4.592005 2.477644 4.816587 2.166298 4.203194 2.673805 3.429473 3.921044 1.094374 5.047301 3.447259 6.517842 2.182448 7.186281 7.479751 8.594707 8.839119 9.335513 6.075046 5.683353 4.655179 4.695519 4.352891 0.000000 4.637440 2.592057 4.914128 6.268775 3.457041 6.053600 4.690081 3.916538 3.434594 2.186076 6.711355 2.157634 8.178206 1.094380 8.940140 8.999596 10.323973 10.373394 10.976289 5.141332 3.775030 6.203789 6.796186 5.009068 2.545411 0.000000 6.936139 8.923860 4.733439 4.065247 5.156677 2.629163 4.125070 5.192815 6.510771 6.485715 2.810823 7.603535 2.191092 7.580127 1.094983 3.450913 2.166980 3.924294 3.434486 7.858002 9.341192 2.462369 2.270026 4.449282 6.774038 8.588685 0.000000 6.642447 8.667155 5.823754 2.460428 5.666833 4.199970 5.125289 5.433856 6.440198 6.846352 2.668394 7.528327 2.164959 7.681344 3.433684 1.095049 3.921443 2.189126 3.448796 6.723514 9.443087 4.642946 4.613541 4.725765 7.270046 8.652793 4.343118 0.000000 8.795412 11.106040 7.126951 5.837932 7.546277 5.037661 6.558215 7.400440 8.630019 8.911490 4.740736 9.845510 3.448459 9.956182 2.175544 3.922041 1.095339 3.443630 2.179122 9.569803 11.431064 4.845799 4.662331 6.499864 9.226980 10.992365 2.491002 5.016766 0.000000 8.592916 10.931858 7.921097 4.885685 7.933624 6.033673 7.257456 7.600550 8.606314 9.208600 4.682175 9.818546 3.449182 10.065368 3.924728 2.173761 3.443436 1.095340 2.181125 8.689108 11.544311 6.266664 6.176005 6.719191 9.628280 11.075070 5.019619 2.527780 4.348387 0.000000 9.506425 11.978755 8.430044 6.152180 8.674659 6.339502 7.806213 8.384106 9.511521 10.046915 5.436228 10.789444 3.933585 11.010825 3.440249 3.438831 2.179396 2.182340 1.095727 9.931275 12.404793 6.335676 6.186904 7.417983 10.426223 12.061834 4.336064 4.357999 2.509083 2.513145 0.000000 2.143956 2.563952 7.253769 6.015417 4.934883 6.802579 6.286916 3.923111 2.716852 4.998222 6.670462 2.881475 7.713936 4.132026 8.656146 8.022035 9.738183 9.178510 9.977315 1.105743 2.999809 6.603844 7.894567 4.312139 6.010889 4.669000 8.709414 7.519684 10.534110 9.601878 10.924244 0.000000 2.069973 4.005470 7.893346 6.122824 5.580652 6.878238 6.756722 4.277301 3.326763 6.042125 6.603358 4.088151 7.349718 5.421093 8.173046 7.557412 9.077119 8.527057 9.241198 1.100495 3.942179 6.480214 7.973058 4.221722 7.115688 6.141388 8.306566 7.169265 9.824035 8.907473 10.092124 1.812140 0.000000 2.132722 3.882828 6.623928 4.607946 4.478028 5.763479 5.557335 3.354483 2.721865 4.980245 5.311418 3.538056 6.198932 4.592956 7.228910 6.344125 8.223902 7.457848 8.328330 1.105903 4.443500 5.627062 6.863095 3.366548 5.979851 5.389594 7.446193 5.807853 9.086324 7.826745 9.253908 1.808974 1.808023 0.000000 3.866946 2.064486 8.361358 8.405539 6.111452 8.393835 7.588728 5.415095 4.050951 5.659998 8.806289 3.334258 9.975153 4.369893 10.656217 10.611544 11.840859 11.799541 12.373663 3.993694 1.100096 8.034801 9.367949 6.101960 6.527399 4.373718 10.401262 10.282399 12.459530 12.390377 13.346739 3.286677 4.302639 4.963229 0.000000 3.650864 2.126697 7.283971 7.881224 5.165969 7.376447 6.557387 4.622944 3.483013 4.739601 8.061818 2.787721 9.242170 3.623270 9.748599 10.084033 10.975131 11.272753 11.684526 4.407593 1.105915 6.940338 8.252263 5.359170 5.564364 3.742164 9.336259 9.909895 11.491899 11.992664 12.672288 4.027288 4.856864 5.316303 1.806712 0.000000 2.310908 2.146759 7.452527 7.187072 5.095729 7.058155 6.501895 4.125389 2.813809 5.052028 7.444824 2.733627 8.489653 4.049042 9.083008 9.152789 10.209252 10.270499 10.759782 2.866157 1.103360 6.563885 8.054328 4.613418 6.063416 4.492938 8.838530 8.929833 10.792981 10.896158 11.703611 2.658085 3.113493 3.901992 1.816110 1.808138 0.000000 0.5990539 0.1384094 0.1212691 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10540 LenP2D= 33424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.643843245423 -956.553717007522 0.090126237901 -956.870407666410 -0.316690658888 -956.915685960191 -0.045278293781 -956.997218691144 -0.081532730953 -957.004218237363 -0.006999546219 -957.005199422431 -0.000981185069 -957.005317723242 -0.000118300811 -957.005336815069 -0.000019091827 -957.005264281850 0.000072533219 -957.005264422082 -0.000000140232 -957.005264619799 -0.000000197717 -957.005264737961 -0.000000118162 -957.005264759696 -0.000000021735 -957.005264760877 -0.000000001181 -957.005264761003 -0.000000000126 -957.005264761007 -0.000000000004 -957.005264761047 -0.000000000040 -957.005264761 18 9.539304244465e+02 -5.291745143090e+03 1.852121063555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06328813e-02 2.21610878e+00 -1.04055793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016471038 0.018740725 0.031839901 0.015827316 0.018327484 -0.030437920 -0.008967489 -0.045730672 0.013127289 -0.005725068 -0.022846765 -0.009659348 -0.042646206 -0.004115040 0.005471659 -0.003619255 0.003520140 -0.005027935 0.003670950 0.017588773 -0.006270812 0.009169782 0.019594647 0.000403027 -0.014864065 -0.002899270 -0.000694179 0.021594606 -0.016925416 -0.011822768 0.022270525 -0.017304983 0.003135027 -0.001171707 -0.014142573 0.001510981 0.007153590 0.007284518 0.004434096 -0.000257834 -0.013495950 -0.002730808 0.000089701 0.017324504 0.004017989 -0.015921031 -0.009258791 -0.005502106 0.002362528 0.010689501 0.002862269 -0.006959319 -0.006519501 -0.002916620 -0.010128043 0.009403821 -0.000039557 0.000427317 0.011335903 -0.011507874 0.011887355 0.000528793 0.012321828 0.002224128 0.010073189 0.001755937 -0.001134358 0.008991362 0.005113980 -0.003320057 0.004023755 0.001886133 -0.005858022 -0.004157141 0.001188821 0.006128461 -0.000629562 -0.002856606 0.006741971 -0.001148743 0.001167084 0.005417805 -0.005903434 -0.000172057 0.000560530 0.006191023 0.001523750 -0.005458286 -0.002462993 -0.001634679 -0.005238028 0.004211070 -0.000142054 0.003266105 -0.001148009 -0.008258484 0.001992234 0.003269685 0.004180566 -0.009074375 0.001051948 -0.004744521 0.003221009 0.002341704 -0.004147099 0.001536791 -0.008818501 0.004333167 -0.001670602 0.003014799 0.008291923 0.045730672 0.011233502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.041736561587 -957.041757624896 -0.000021063310 -957.041757322055 0.000000302841 -957.041757759716 -0.000000437661 -957.041757779321 -0.000000019605 -957.041757785214 -0.000000005893 -957.041757785662 -0.000000000448 -957.041757785697 -0.000000000035 -957.041757785706 -0.000000000009 -957.041757786 9 9.523908843738e+02 -5.300524161176e+03 1.857537710056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654942. IVT= 197704 IEndB= 197704 NGot= 2818572288 MDV= 2386091679 LenX= 2386091679 LenY= 2386032674 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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 V V V -18.793737 -18.787551 -18.763299 -18.751365 -10.003000 -9.990758 -9.975185 -9.968872 -9.947106 -9.946291 -9.932612 -9.929596 -9.928571 -9.925851 -9.923959 -9.922251 -9.921193 -9.919908 -9.919469 -9.914467 -9.913174 -0.973984 -0.960769 -0.953046 -0.945537 -0.795780 -0.786625 -0.723346 -0.704516 -0.693971 -0.690865 -0.682508 -0.641549 -0.624726 -0.590100 -0.570615 -0.563440 -0.550847 -0.516179 -0.495362 -0.476537 -0.470300 -0.450456 -0.441275 -0.435324 -0.433065 -0.418132 -0.417399 -0.410161 -0.405403 -0.396964 -0.391407 -0.390375 -0.386641 -0.384174 -0.372440 -0.358466 -0.357376 -0.347280 -0.338758 -0.329522 -0.329322 -0.322099 -0.318959 -0.313292 -0.305330 -0.290154 -0.261416 -0.246996 -0.243642 -0.238347 -0.219976 -0.214962 -0.208155 -0.200456 -0.105460 -0.093840 -0.055427 -0.044655 -0.017512 -0.008488 0.028329 0.049223 0.074397 0.081226 0.091757 0.094366 0.106773 0.110678 0.116832 0.117725 0.126904 0.129567 0.136090 0.140507 0.148614 0.153805 0.154934 0.161632 0.165972 0.169140 0.172849 0.175704 0.182451 0.193692 0.196437 0.200303 0.203660 0.216463 0.223588 0.229475 0.242833 0.245222 0.255472 0.258832 0.262722 0.265039 0.272883 0.277464 0.280424 0.289919 0.296998 0.299491 0.303784 0.314002 0.319733 0.328757 0.332389 0.339567 0.344977 0.350953 0.355054 0.360534 0.362436 0.368075 0.375574 0.380310 0.382975 0.390646 0.395686 0.399337 0.406189 0.413019 0.416970 0.421655 0.433767 0.437503 0.448262 0.456482 0.462193 0.465875 0.473611 0.481894 0.490016 0.505370 0.505828 0.528275 0.538072 0.563140 0.576106 0.583513 0.592199 0.599769 0.606775 0.616132 0.620555 0.634368 0.645893 0.656508 0.677972 0.703793 0.724371 0.740846 0.754523 0.769348 0.792481 0.800972 0.825151 0.832033 0.841875 0.856985 0.877674 0.889103 0.893303 0.900905 0.911772 0.924092 0.929953 0.947878 0.962863 0.963224 0.974535 0.982864 0.995143 1.014856 1.023636 1.038492 1.066067 1.077022 1.089989 1.106114 1.116201 1.118925 1.128422 1.134808 1.147411 1.170896 1.176959 1.187545 1.196274 1.211649 1.282757 1.308624 1.348555 1.399614 1.444455 1.473938 1.664877 1.716744 1.724028 1.746204 22.262206 22.358154 22.489042 22.504283 22.507439 22.531278 22.536970 22.566958 22.584057 22.602514 22.630726 22.663141 22.670774 22.680590 22.713912 22.758224 22.779431 41.529051 41.542258 41.557446 41.566160 29.117280 29.117621 29.116705 29.117050 15.955989 15.955820 15.955782 15.955216 15.958445 15.958505 15.953599 15.954432 15.956028 15.955473 15.955652 15.954532 15.953312 15.952881 15.953260 15.953832 15.954433 2.444115 2.602156 2.615047 2.635454 1.511265 1.586690 1.608630 1.675866 1.619878 1.703891 1.622197 1.634724 1.654293 1.645922 1.606318 1.465382 1.576366 1.528917 1.485329 1.406657 1.530863 1.338784 1.620676 1.430841 1.288786 1.332220 1.425343 1.200189 1.262491 1.401734 1.233000 1.305738 1.316170 1.259943 1.846898 1.470070 1.720141 1.373985 1.351191 1.511845 1.548584 1.594767 1.579920 1.535597 1.795723 1.906676 1.994636 1.205105 1.274873 1.626544 2.020033 2.304185 1.897097 2.355848 1.745247 1.881850 1.386406 1.503908 1.695715 1.898282 1.969364 1.964427 1.355601 1.304951 1.707931 1.362323 1.432105 1.547957 1.440866 1.177133 1.227858 1.197360 1.490306 1.300635 1.171308 1.399295 1.346278 1.410793 1.623399 1.768630 1.387287 1.347194 1.443571 1.557307 1.359821 1.527474 1.334355 1.479135 1.198436 1.306540 1.507923 1.524660 1.559555 1.345959 1.537270 1.431713 1.648332 1.746287 1.714955 1.846722 1.712816 1.806050 1.849901 1.537173 2.155481 1.515643 1.475264 1.514624 1.760496 1.687737 1.831679 1.573494 1.862237 1.641271 1.667295 1.700582 1.706445 1.917235 1.811278 1.903812 2.106121 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0.72100 0.72526 0.89529 0.91861 0.89521 0.17495 0.19089 0.16446 1.17463 0.81371 0.78867 0.37309 0.91091 0.85672 0.68514 0.07565 0.06445 0.16030 1.17436 0.81386 0.75054 0.59446 0.92065 0.93032 0.76953 0.14161 0.12985 0.22946 1.17440 0.81388 0.76177 0.35209 0.93703 0.76001 0.84775 -0.03221 -0.01386 0.21164 1.17439 0.81401 0.75389 0.56560 0.90289 0.95832 0.74561 0.06702 0.18010 0.21144 1.17465 0.81373 0.79157 0.37363 0.85750 0.72550 0.86621 0.05659 0.15077 0.05150 1.17445 0.81389 0.76975 0.35352 0.78647 0.93932 0.80256 0.02897 -0.05402 0.19220 1.17438 0.81386 0.75277 0.47236 0.86846 0.81179 0.92130 -0.03012 0.15731 -0.23778 1.17436 0.81402 0.74969 0.56835 0.94034 0.90598 0.77765 0.09833 0.07527 0.23843 1.17439 0.81398 0.75353 0.57272 0.88436 0.79033 0.93309 0.06516 0.19864 0.14618 1.17441 0.81401 0.75641 0.55938 0.88064 0.77256 0.94734 0.10324 0.17344 0.16442 1.17441 0.81410 0.75406 0.53407 0.87901 0.79282 0.93516 0.07879 0.18552 0.10121 1.17441 0.81414 0.75569 0.53047 0.88076 0.79285 0.93201 0.06561 0.19358 0.08728 1.17445 0.81413 0.76006 0.53085 0.89407 0.78434 0.91284 0.16914 0.21379 -0.03342 1.17438 0.81431 0.74658 0.69772 0.96754 0.95775 0.69957 0.20004 0.20084 0.07141 1.17437 0.81432 0.74734 0.69973 0.92516 0.82134 0.88075 0.17281 0.12874 0.16530 0.50460 0.23884 0.50343 0.22099 0.51277 0.23402 0.50937 0.21053 0.51070 0.23385 0.51814 0.23364 0.50952 0.21171 0.51528 0.25166 0.51502 0.24948 0.51508 0.24943 0.51094 0.24303 0.51387 0.25420 0.51193 0.25400 0.51373 0.25355 0.51246 0.26093 0.50856 0.22928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.308680 -0.288046 -0.208632 -0.205305 0.392707 -0.673920 0.096720 -0.454641 0.187491 -0.373262 0.138353 0.192895 0.295690 -0.342408 -0.332402 -0.345843 -0.249145 -0.226792 -0.220249 -0.530146 -0.529853 0.256566 0.275581 0.253208 0.280103 0.255455 0.248221 0.278774 0.233055 0.235501 0.235491 0.246028 0.231927 0.234068 0.232726 0.226610 0.262156 0.00000 -2.30677384e-01 1.95289339e+00 4.58842461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5863 4.9638 1.1663 5.1325 -91.1303 -129.5723 -117.1175 -3.2171 -2.4038 -3.0017 21.4764 -16.9656 -4.5108 -3.2171 -2.4038 -3.0017 -65.0458 5.9569 -1.6585 14.1339 75.0130 20.8141 -33.9998 12.6845 -26.1570 -8.6971 -8056.9765 -1803.5514 -712.9603 129.0846 247.7156 228.5783 231.3776 108.1841 201.2730 -1618.2896 -1536.9019 -405.6649 20.4065 18.9232 81.5303 0 -957.0417578 4.412E-9 2.259E-5 15.9671634,-12.6135046,-3.3536589,-2.3918612,-1.7871475,-2.2317137 C01 [X(C17H16O4)] -0.2306774 1.9528934 0.4588425 @ -0.000034715 -0.000070735 0.000035693 0.000003849 -0.000007151 -0.000067108 0.000001110 -0.000042347 0.000015496 0.000005238 -0.000009220 0.000002001 0.000039294 -0.000020335 0.000003511 0.000035007 -0.000018792 -0.000023805 -0.000040678 0.000072877 -0.000007647 -0.000034479 -0.000033695 0.000012496 0.000033562 0.000084123 -0.000024214 -0.000026833 0.000007006 0.000008186 -0.000003372 0.000024302 0.000013607 -0.000023365 -0.000058756 0.000030943 -0.000001755 0.000002388 -0.000027620 0.000001814 0.000012675 0.000008023 -0.000001772 0.000000159 0.000000995 0.000013669 -0.000010840 0.000014138 -0.000002291 0.000003721 -0.000006400 -0.000007299 0.000005353 -0.000006161 0.000003441 -0.000002002 -0.000000078 0.000029412 0.000016210 -0.000059352 0.000020772 0.000026841 0.000067811 0.000000695 -0.000000757 0.000003951 0.000002756 0.000004371 0.000007433 -0.000001992 0.000017702 0.000008443 0.000005692 0.000001327 0.000004682 -0.000001908 -0.000003290 0.000005304 -0.000007825 0.000007765 -0.000000208 -0.000002011 0.000001515 -0.000004656 0.000001409 0.000005280 -0.000004490 0.000001821 -0.000001764 -0.000003342 0.000001553 0.000002285 -0.000007527 -0.000006345 -0.000001581 0.000005380 0.000002728 -0.000006202 0.000001811 0.000000193 -0.000003101 0.000010346 -0.000001668 0.000000390 0.000001351 -0.000002644 -0.000004243 -0.000007459 -0.000003060 -0.000001477 -0.000011535 268.17949999999985 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000153629 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28048.inp" -scrdir="/scratch/" chk=000153629-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 000153629 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000038 0.102688 0.028378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.431611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.5538004476 242 568 242 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941045 0.000000 6.108033 6.450243 0.000000 5.066473 6.609494 3.630794 0.000000 3.736636 4.249043 2.408149 3.282554 0.000000 5.250488 6.686209 2.414871 2.448864 2.621608 0.000000 4.979618 5.739341 1.267306 2.852167 1.492020 1.535574 0.000000 2.425503 3.758615 3.700352 3.328945 1.419144 3.028986 2.554476 0.000000 1.417640 2.491132 4.864692 4.454722 2.456993 4.434505 3.839479 1.405983 0.000000 4.243991 3.706491 2.835238 4.399671 1.423175 3.910036 2.505457 2.447111 2.826991 0.000000 5.351331 7.085598 3.412886 1.264024 3.371990 1.541274 2.583071 3.449443 4.757172 4.667862 0.000000 2.485012 1.404670 5.088998 5.359235 2.845656 5.300732 4.336849 2.452907 1.427864 2.447832 5.764387 0.000000 6.313486 8.375407 4.692420 2.410812 4.801675 2.607138 3.956367 4.702222 5.957972 6.140026 1.503617 7.094737 0.000000 3.764097 2.411194 4.238808 5.312708 2.455396 5.075624 3.803491 2.822519 2.454224 1.403844 5.707815 1.416239 7.152624 0.000000 7.020023 9.155786 5.177246 3.706676 5.486082 2.997281 4.516325 5.409668 6.697316 6.850671 2.568585 7.858430 1.421439 7.908453 0.000000 6.877548 9.038091 5.794201 2.827001 5.787970 3.900689 5.085986 5.565176 6.681143 7.070953 2.508934 7.840826 1.422485 7.987949 2.452368 0.000000 8.114714 10.420555 6.547839 4.867455 6.876436 4.408285 5.925588 6.708791 7.938992 8.251261 3.853927 9.160400 2.456873 9.281319 1.411093 2.826704 0.000000 7.991144 10.315885 7.043289 4.234886 7.117687 5.064257 6.368300 6.833433 7.924151 8.432885 3.813153 9.143757 2.457288 9.347179 2.829392 1.408098 2.451060 0.000000 8.554556 10.951724 7.368824 5.080701 7.589485 5.270709 6.724265 7.331946 8.487568 8.956244 4.340582 9.741096 2.837859 9.929964 2.448244 2.446123 1.414453 1.416458 0.000000 1.483462 3.214325 6.955964 5.387225 4.639634 6.161614 5.874355 3.430639 2.427824 5.016582 5.946753 3.131758 6.866250 4.403414 7.764358 7.156911 8.786059 8.253787 9.009124 0.000000 3.036395 1.484021 7.383938 7.514633 5.117839 7.350595 6.576484 4.407621 3.086112 4.766558 7.832173 2.456913 9.001141 3.574410 9.633185 9.709966 10.834323 10.901456 11.421982 3.499091 0.000000 4.809541 6.513886 3.216978 3.118614 2.834409 1.108210 2.193499 2.844841 4.174310 4.187536 2.164676 5.183929 2.900559 5.179263 2.992297 4.226835 4.336477 5.263332 5.309817 5.879518 6.964525 0.000000 6.322229 7.653173 2.482927 3.193089 3.484965 1.105033 2.134840 4.076073 5.475077 4.620496 2.166772 6.256545 2.807782 5.888169 2.829334 4.155907 4.169474 5.160484 5.167890 7.264640 8.311072 1.782340 0.000000 2.594552 4.626679 4.080487 2.955844 2.203132 2.698545 2.822605 1.094047 2.139727 3.454606 2.880602 3.426238 3.910108 3.915442 4.574800 4.750884 5.800170 5.939071 6.390812 3.565738 5.103895 2.315797 3.777617 0.000000 5.337651 4.592006 2.477644 4.816587 2.166298 4.203194 2.673804 3.429472 3.921043 1.094373 5.047300 3.447258 6.517841 2.182448 7.186280 7.479751 8.594707 8.839118 9.335512 6.075046 5.683353 4.655178 4.695518 4.352891 0.000000 4.637440 2.592057 4.914128 6.268775 3.457041 6.053601 4.690081 3.916537 3.434593 2.186076 6.711355 2.157633 8.178206 1.094380 8.940140 8.999597 10.323973 10.373394 10.976289 5.141332 3.775030 6.203790 6.796186 5.009068 2.545412 0.000000 6.936139 8.923860 4.733440 4.065247 5.156677 2.629163 4.125070 5.192816 6.510772 6.485716 2.810824 7.603535 2.191092 7.580127 1.094982 3.450913 2.166979 3.924294 3.434486 7.858002 9.341192 2.462369 2.270027 4.449282 6.774038 8.588685 0.000000 6.642446 8.667155 5.823753 2.460429 5.666833 4.199970 5.125289 5.433856 6.440198 6.846353 2.668394 7.528327 2.164959 7.681344 3.433685 1.095050 3.921444 2.189126 3.448796 6.723515 9.443087 4.642947 4.613541 4.725766 7.270045 8.652793 4.343118 0.000000 8.795412 11.106040 7.126951 5.837932 7.546277 5.037660 6.558215 7.400440 8.630020 8.911490 4.740736 9.845510 3.448459 9.956181 2.175544 3.922040 1.095338 3.443631 2.179123 9.569804 11.431064 4.845798 4.662330 6.499864 9.226979 10.992365 2.491001 5.016766 0.000000 8.592915 10.931858 7.921096 4.885684 7.933624 6.033672 7.257456 7.600549 8.606314 9.208600 4.682175 9.818546 3.449181 10.065368 3.924728 2.173760 3.443436 1.095339 2.181124 8.689108 11.544310 6.266664 6.176004 6.719191 9.628279 11.075070 5.019618 2.527780 4.348386 0.000000 9.506424 11.978755 8.430044 6.152180 8.674659 6.339501 7.806213 8.384107 9.511522 10.046915 5.436228 10.789444 3.933585 11.010825 3.440250 3.438830 2.179396 2.182341 1.095728 9.931275 12.404793 6.335676 6.186904 7.417983 10.426223 12.061834 4.336064 4.358000 2.509083 2.513145 0.000000 2.143956 2.563952 7.253769 6.015416 4.934882 6.802579 6.286915 3.923110 2.716852 4.998221 6.670461 2.881476 7.713935 4.132026 8.656146 8.022035 9.738183 9.178509 9.977314 1.105742 2.999809 6.603844 7.894566 4.312139 6.010888 4.668999 8.709413 7.519684 10.534110 9.601877 10.924244 0.000000 2.069974 4.005470 7.893347 6.122824 5.580652 6.878239 6.756723 4.277301 3.326763 6.042125 6.603358 4.088151 7.349718 5.421094 8.173046 7.557412 9.077120 8.527057 9.241198 1.100495 3.942179 6.480214 7.973058 4.221722 7.115687 6.141388 8.306566 7.169265 9.824035 8.907472 10.092124 1.812140 0.000000 2.132722 3.882827 6.623928 4.607946 4.478028 5.763479 5.557334 3.354482 2.721865 4.980245 5.311417 3.538056 6.198932 4.592956 7.228910 6.344125 8.223903 7.457847 8.328330 1.105903 4.443500 5.627062 6.863094 3.366548 5.979851 5.389594 7.446193 5.807853 9.086324 7.826745 9.253908 1.808974 1.808023 0.000000 3.866947 2.064486 8.361359 8.405539 6.111453 8.393836 7.588729 5.415095 4.050951 5.659998 8.806289 3.334258 9.975153 4.369893 10.656217 10.611545 11.840860 11.799541 12.373664 3.993693 1.100096 8.034801 9.367949 6.101961 6.527399 4.373717 10.401262 10.282399 12.459530 12.390377 13.346739 3.286677 4.302640 4.963229 0.000000 3.650864 2.126697 7.283972 7.881224 5.165969 7.376448 6.557388 4.622944 3.483013 4.739601 8.061818 2.787721 9.242170 3.623271 9.748599 10.084034 10.975132 11.272753 11.684527 4.407592 1.105915 6.940338 8.252263 5.359170 5.564364 3.742163 9.336260 9.909895 11.491899 11.992664 12.672288 4.027288 4.856864 5.316302 1.806712 0.000000 2.310909 2.146759 7.452528 7.187072 5.095730 7.058156 6.501895 4.125389 2.813809 5.052028 7.444823 2.733628 8.489652 4.049042 9.083007 9.152789 10.209253 10.270498 10.759782 2.866157 1.103360 6.563885 8.054327 4.613418 6.063416 4.492938 8.838530 8.929833 10.792980 10.896157 11.703611 2.658085 3.113493 3.901991 1.816110 1.808138 0.000000 C17H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,17,18,15,16,10,14,8,6,13,5,11,7,12,9,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s5;s1s8;s5;s4s6;s2s9;s11;s10s12;s13;s13;s15;s16;s17s18;s1;s2;s6;s6;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5990539 0.1384094 0.1212691 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= 12561 NPrTT= 64750 LenC2= 10540 LenP2D= 33424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.710009668278 -956.621729767689 0.088279900589 -956.919681173957 -0.297951406268 -957.012132296030 -0.092451122073 -957.038666558418 -0.026534262388 -957.041270820755 -0.002604262337 -957.041535753821 -0.000264933066 -957.041575972073 -0.000040218251 -957.041588550532 -0.000012578459 -957.041760135100 -0.000171584569 -957.041759608552 0.000000526549 -957.041760439394 -0.000000830843 -957.041760485324 -0.000000045930 -957.041760530262 -0.000000044937 -957.041760532761 -0.000000002500 -957.041760532828 -0.000000000066 -957.041760532855 -0.000000000027 -957.041760532841 0.000000000014 -957.041760533 18 9.523909034360e+02 -5.300524201817e+03 1.857537737400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655342. IVT= 198104 IEndB= 198104 NGot= 2818572288 MDV= 2386091279 LenX= 2386091279 LenY= 2386032274 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468302. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 6.20D+02 1.44D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.97D+02 2.67D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.90D-01 6.42D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.11D-04 1.10D-03. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 5.56D-08 1.94D-05. 8 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.22D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.70D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.342 -4.359 190.333 16.594 4.991 138.384 484.314 7.275 384.464 63.415 6.170 284.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2265.400S Fri Sep 1 09:33:34 2017 -18.79373 -18.78755 -18.76330 -18.75137 -10.00300 -9.99075 -9.97518 -9.96887 -9.94710 -9.94629 -9.93262 -9.92960 -9.92857 -9.92585 -9.92396 -9.92225 -9.92119 -9.91991 -9.91947 -9.91447 -9.91317 -0.97398 -0.96077 -0.95305 -0.94554 -0.79579 -0.78663 -0.72334 -0.70451 -0.69397 -0.69086 -0.68251 -0.64155 -0.62473 -0.59010 -0.57061 -0.56344 -0.55085 -0.51618 -0.49537 -0.47654 -0.47030 -0.45045 -0.44127 -0.43532 -0.43306 -0.41813 -0.41740 -0.41016 -0.40540 -0.39696 -0.39141 -0.39037 -0.38664 -0.38418 -0.37244 -0.35847 -0.35738 -0.34728 -0.33876 -0.32952 -0.32932 -0.32210 -0.31896 -0.31329 -0.30533 -0.29015 -0.26141 -0.24700 -0.24365 -0.23835 -0.21997 -0.21496 -0.20815 -0.20046 -0.10546 -0.09384 -0.05543 -0.04466 -0.01751 -0.00849 0.02833 0.04922 0.07439 0.08122 0.09176 0.09436 0.10677 0.11067 0.11683 0.11772 0.12690 0.12957 0.13609 0.14051 0.14861 0.15380 0.15493 0.16163 0.16597 0.16914 0.17284 0.17570 0.18245 0.19369 0.19644 0.20030 0.20365 0.21645 0.22358 0.22947 0.24282 0.24519 0.25546 0.25883 0.26271 0.26504 0.27288 0.27746 0.28044 0.28992 0.29699 0.29950 0.30377 0.31399 0.31973 0.32877 0.33239 0.33955 0.34497 0.35095 0.35505 0.36054 0.36243 0.36808 0.37556 0.38031 0.38296 0.39063 0.39567 0.39934 0.40618 0.41302 0.41697 0.42165 0.43376 0.43751 0.44827 0.45648 0.46222 0.46590 0.47362 0.48190 0.49003 0.50537 0.50582 0.52829 0.53809 0.56314 0.57611 0.58353 0.59221 0.59976 0.60677 0.61613 0.62056 0.63437 0.64590 0.65652 0.67798 0.70380 0.72438 0.74087 0.75452 0.76935 0.79247 0.80098 0.82516 0.83203 0.84188 0.85699 0.87768 0.88911 0.89330 0.90091 0.91178 0.92409 0.92996 0.94788 0.96287 0.96324 0.97454 0.98286 0.99514 1.01485 1.02364 1.03850 1.06606 1.07701 1.08997 1.10609 1.11617 1.11893 1.12840 1.13479 1.14739 1.17090 1.17696 1.18754 1.19627 1.21165 1.28277 1.30860 1.34853 1.39960 1.44445 1.47394 1.66488 1.71675 1.72403 1.74621 22.26221 22.35815 22.48904 22.50428 22.50744 22.53128 22.53697 22.56696 22.58406 22.60251 22.63073 22.66314 22.67077 22.68059 22.71391 22.75822 22.77943 41.52905 41.54226 41.55745 41.56616 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.308701 -0.288040 -0.208619 -0.205279 0.392911 -0.673806 0.096615 -0.454838 0.187714 -0.373408 0.138249 0.192930 0.295808 -0.342538 -0.332543 -0.345812 -0.249155 -0.226743 -0.220282 -0.530198 -0.529871 0.256563 0.275539 0.253271 0.280150 0.255490 0.248218 0.278783 0.233063 0.235499 0.235503 0.246024 0.231941 0.234073 0.232721 0.226611 0.262157 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 O O O O C C C C C C C C C C C C C C C C C -0.308701 -0.288040 -0.208619 -0.205279 0.392911 -0.141704 0.096615 -0.201567 0.187714 -0.093258 0.138249 0.192930 0.295808 -0.087048 -0.084325 -0.067029 -0.016092 0.008756 0.015221 0.181840 0.191618 0.00000 3.43631084e-01 -1.62659549e+00 1.14600860e+00 2.82342191e+02 -4.35933223e+00 1.90332946e+02 1.65943893e+01 4.99066087e+00 1.38384190e+02 -5.8003 -4.2157 -0.0008 -0.0008 -0.0006 4.9078 11.3871 21.6662 25.6544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7099 21.1642 25.5858 48.4594 66.6984 96.4111 102.2903 113.2534 139.3894 140.6994 149.4537 160.8774 167.2802 184.6552 222.7477 260.3343 286.9652 318.2201 353.1364 375.3276 399.6329 401.6576 410.3762 447.9249 451.0024 490.2526 531.9992 564.2852 572.7158 603.2469 614.2120 635.0432 668.7430 696.0772 704.9553 714.6277 752.3612 770.8039 820.7491 850.2309 858.4935 861.3521 900.1832 923.0700 944.7783 952.8511 965.3169 981.2516 989.1942 989.5753 992.0650 1011.8214 1026.8478 1042.4011 1087.0081 1088.9240 1112.8980 1115.2531 1140.5842 1150.1448 1153.3861 1169.9079 1174.1516 1188.3518 1208.7667 1229.6702 1250.1188 1281.6749 1298.2594 1319.7081 1367.1186 1388.5306 1394.6691 1424.2677 1430.1835 1436.4529 1441.9549 1456.8983 1459.8682 1475.5248 1479.1818 1487.7383 1488.2580 1549.5221 1570.0368 1589.3384 1599.4701 1610.7893 1613.3306 2972.5731 2981.1356 2989.6937 3059.9934 3067.9620 3080.8909 3122.4361 3129.6189 3130.4012 3139.4032 3150.4004 3153.2141 3159.9707 3163.9144 3170.5954 3172.8483 6.3494 4.8421 4.1107 4.1064 5.5092 4.4594 4.9523 2.6107 4.5896 3.8341 1.2448 1.3423 2.7602 3.7340 3.6571 5.6008 6.4527 6.1652 4.3426 4.3329 2.9610 4.6279 3.5070 6.8608 3.6610 3.3725 5.7887 5.6379 3.0586 5.2976 6.3942 5.0643 5.2512 1.8317 5.1649 5.8593 3.3195 1.7349 3.6224 4.1652 1.2794 1.7343 1.6833 2.0272 8.2382 1.9638 5.1600 3.6759 1.4250 5.6477 1.3814 1.3496 2.0837 2.3483 1.6005 2.3601 1.2426 1.2427 1.2861 1.2974 1.3293 1.9252 1.0726 1.1363 2.2291 2.3935 1.5377 2.3858 2.8051 1.3924 5.7703 9.1499 3.2908 1.1981 1.1511 2.1848 1.3479 1.0559 1.0652 1.0633 2.1929 1.1081 2.4928 8.1622 6.9092 8.5481 6.8965 6.4413 6.8622 1.0303 1.0311 1.0614 1.0972 1.1052 1.1033 1.1025 1.1037 1.0851 1.0880 1.0925 1.0879 1.0961 1.0913 1.1013 1.0971 0.0004 0.0013 0.0016 0.0057 0.0144 0.0244 0.0305 0.0197 0.0525 0.0447 0.0164 0.0205 0.0455 0.0750 0.1069 0.2236 0.3131 0.3678 0.3191 0.3596 0.2786 0.4399 0.3480 0.8110 0.4387 0.4776 0.9653 1.0577 0.5911 1.1358 1.4213 1.2033 1.3836 0.5229 1.5123 1.7630 1.1071 0.6073 1.4377 1.7740 0.5555 0.7581 0.8037 1.0177 4.3326 1.0505 2.8330 2.0853 0.8216 3.2585 0.8010 0.8140 1.2945 1.5034 1.1142 1.6489 0.9067 0.9107 0.9858 1.0112 1.0419 1.5525 0.8712 0.9455 1.9190 2.1324 1.4159 2.3091 2.7856 1.4288 6.3542 10.3939 3.7713 1.4319 1.3872 2.6561 1.6513 1.3205 1.3375 1.3639 2.8269 1.4451 3.2531 11.5465 10.0345 12.7219 10.3952 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