Gaussian 09 GINC-KIMIK2026 CBGUSER 000149231 EM64L-G09RevD.01 30-Jul-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 312.23689999999976 0 1 AuxInfo=1/0/N:24,18,19,21,22,12,13,14,15,23,16,17,11,20,6,7,10,8,9,5,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s10;s11;s12;s13;s17;s14s18;s15s19;s16s20;s11;s1s2s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10232.inp" -scrdir="/scratch/" chk=000149231.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149231 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 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 41 25 5 10 26 8 9 6 7 8 12 9 13 14 15 11 16 17 24 18 27 19 28 21 29 22 30 23 31 20 32 21 33 22 34 23 25 35 36 37 38 39 40 1.3612 0.981 1.2356 1.4215 1.38 1.013 1.347 1.3471 1.3985 1.3986 1.4052 1.4057 1.4052 1.4058 1.3924 1.3923 1.4116 1.411 1.3949 1.4943 1.3916 1.0867 1.3917 1.0871 1.3971 1.0887 1.3971 1.0886 1.3949 1.0875 1.3949 1.0876 1.389 1.0856 1.389 1.0856 1.3947 1.4541 1.086 1.086 1.0864 1.0951 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 25 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 11 10 10 17 6 6 18 7 7 19 8 8 21 9 9 22 10 10 23 11 11 20 12 12 21 13 13 22 17 17 23 14 14 18 15 15 19 16 16 20 11 11 11 38 38 39 1 1 2 1 3 3 3 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 23 23 23 24 24 24 24 24 24 25 25 25 41 10 26 26 9 6 7 7 8 12 12 9 13 13 6 14 14 7 15 15 11 16 16 17 24 24 18 27 27 19 28 28 21 29 29 22 30 30 23 31 31 20 32 32 21 33 33 22 34 34 23 25 25 18 35 35 19 36 36 20 37 37 38 39 40 39 40 40 2 20 20 111.8382 128.0522 113.7371 118.1267 120.089 119.7202 119.6991 120.5807 117.7681 121.7846 120.4473 117.7715 121.7844 120.4441 121.8996 120.0602 118.0402 121.8911 120.0603 118.0486 121.9047 120.3642 117.731 121.1209 120.0029 118.8762 120.382 122.1874 117.4279 120.38 121.9568 117.6629 121.6613 119.772 118.5666 121.6548 119.7676 118.5777 121.1427 121.1965 117.6604 120.0026 119.8407 120.1567 119.5104 120.2447 120.2448 119.5043 120.2479 120.2478 120.0057 120.038 119.9563 119.9588 119.9397 120.1015 119.9682 119.9326 120.0992 119.9972 117.5811 122.4217 110.6213 110.4931 111.8119 109.5006 107.0329 107.2543 122.0774 112.4958 125.4268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 41 41 10 10 26 26 5 5 26 26 9 9 8 8 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 4 4 6 6 4 4 7 7 3 3 16 16 3 3 11 11 10 10 24 24 10 10 10 17 17 17 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 17 17 25 25 17 17 23 23 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 25 25 5 5 5 5 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 24 24 24 24 24 24 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 20 6 7 6 7 11 16 11 16 6 14 7 15 8 12 8 12 9 13 9 13 4 14 4 14 18 27 18 27 4 15 4 15 19 28 19 28 21 29 21 29 22 30 22 30 17 24 17 24 23 31 23 31 20 32 20 32 38 39 40 38 39 40 21 33 21 33 22 34 22 34 18 35 18 35 19 36 19 36 20 37 20 37 23 25 23 25 14 35 14 35 15 36 15 36 16 37 16 37 1 2 1 2 -0.0281 -179.9695 -83.0391 96.9491 100.3916 -79.6202 172.935 -7.0341 -10.6262 169.4047 0.0018 179.999 0.0009 179.9979 179.995 -0.0033 0.0069 -179.9914 -179.9925 0.0028 -0.0044 179.9909 -0.0057 179.9971 179.9927 -0.0045 179.999 -0.6153 0.0007 179.3864 0.0004 -179.9967 -179.9949 0.008 -179.9996 0.1832 -0.0044 -179.8216 -179.9885 0.0067 0.0087 -179.996 -179.9987 0.0027 -0.0016 179.9998 -179.9673 0.0204 0.0025 179.9902 179.9774 -0.2746 0.0071 179.755 -0.0107 -179.9813 -179.9985 0.0309 -58.1444 63.2823 -177.3345 121.8435 -116.7298 2.6535 -0.0008 179.8706 -179.4151 0.4563 -0.0057 -179.9546 179.8191 -0.1298 -0.009 -179.9684 179.9957 0.0363 -0.0086 179.9903 179.9901 -0.0111 -0.0085 179.947 -179.7651 0.1904 0.0093 179.9853 179.9798 -0.0443 0.0049 179.9641 -179.8665 0.0927 0.0121 -179.9867 179.961 -0.0378 0.0002 -179.953 -179.9758 0.071 179.9609 0.0219 -0.0632 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14209 LenP2D= 45011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.18D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00549 0.01337 0.01381 0.01555 0.01779 0.01908 0.01936 0.01985 0.02012 0.02056 0.02068 0.02074 0.02094 0.02103 0.02111 0.02120 0.02125 0.02139 0.02153 0.02154 0.02155 0.02156 0.02160 0.02162 0.02183 0.02184 0.02199 0.02204 0.02205 0.02217 0.02218 0.02250 0.02299 0.03133 0.05789 0.07044 0.07251 0.12473 0.15835 0.15865 0.15917 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16011 0.16027 0.16040 0.16112 0.16612 0.21961 0.21992 0.22370 0.22431 0.22574 0.22735 0.23573 0.23940 0.24335 0.24450 0.24687 0.24847 0.24961 0.24991 0.25030 0.25062 0.25348 0.27517 0.31591 0.33207 0.34191 0.34232 0.34286 0.34970 0.34982 0.35093 0.35134 0.35164 0.35247 0.35283 0.35292 0.35322 0.35344 0.35431 0.36796 0.38730 0.40667 0.41233 0.41480 0.41839 0.41949 0.42240 0.42755 0.44496 0.44755 0.45087 0.45482 0.45541 0.45634 0.45822 0.46382 0.46449 0.46845 0.46889 0.46969 0.47098 0.49501 0.50632 0.51614 0.52639 0.54862 0.55423 0.88758 RFO step: Lambda=-2.24348438D-07. 1 2 0.00088233 0.00000094 0.00000084 0.00000013 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 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.66319 1.87905 2.37802 2.68297 2.66539 1.93150 2.59074 2.58881 2.70589 2.70736 2.76323 2.71951 2.75853 2.71985 2.72123 2.71993 2.71531 2.69085 2.65598 2.86846 2.63088 2.06585 2.63295 2.07106 2.62753 2.06769 2.62897 2.06771 2.65047 2.06615 2.68435 2.07074 2.71621 2.06990 2.71487 2.07009 2.68216 2.79158 2.07007 2.06996 2.06599 2.09300 2.09864 2.08227 1.88867 2.23985 2.01115 2.01387 2.05534 2.13251 2.06852 2.07984 2.05430 2.16081 2.06715 2.06332 2.15182 2.06792 2.15939 2.04759 2.07570 2.15225 2.05463 2.07619 2.06250 2.12564 2.09458 2.06630 2.10411 2.11276 2.10902 2.08450 2.08966 2.10999 2.09064 2.08186 2.11008 2.03993 2.13306 2.11002 2.04111 2.13204 2.10167 2.08791 2.09352 2.12596 2.09566 2.06155 2.10603 2.09075 2.08639 2.10334 2.09356 2.08615 2.07950 2.06626 2.13742 2.09648 2.09932 2.08725 2.09765 2.09903 2.08635 2.09831 2.10212 2.08272 1.95091 1.96018 1.93218 1.87456 1.87939 1.86223 2.11178 1.96808 2.20333 0.00267 -3.13878 -0.98130 2.23404 2.37622 -0.69162 3.00649 -0.16801 -0.35132 2.75738 -0.02045 -3.12761 -0.03472 3.12246 -3.10526 -0.01095 -0.03788 3.05643 3.05858 -0.09996 -0.01154 3.11311 0.05700 -3.11955 -3.03992 0.06672 3.13853 -0.00641 -0.05067 3.08757 0.05105 -3.10631 -3.07443 0.05140 3.11301 -0.06890 -0.04557 3.05571 3.07279 -0.05278 -0.03608 3.12154 3.10617 -0.02902 -0.02054 3.12746 3.11672 -0.02975 0.00742 -3.13905 -3.11907 0.00932 -0.01098 3.11742 0.00169 3.13665 -3.13500 -0.00005 -0.99376 1.11468 -3.08892 2.14283 -2.03192 0.04767 0.00268 3.13815 -3.13555 -0.00008 0.00801 3.13194 -3.09346 0.03047 -0.01233 -3.13644 3.11237 -0.01174 -0.01758 -3.14008 3.11727 -0.00523 0.00528 3.13721 -3.12307 0.00886 -0.00732 3.13830 3.14079 0.00323 0.02993 -3.12903 -3.10556 0.01866 0.02445 -3.13610 -3.09956 0.02308 0.00377 -3.12826 3.14116 0.00912 -3.13753 0.00421 0.00824 -3.13321 0.00016 -0.00001 -0.00009 -0.00002 -0.00013 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00011 0.00001 -0.00013 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00006 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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-0.00017 -0.00015 0.00033 0.00046 -0.00010 0.00003 -0.00043 -0.00032 0.00002 0.00014 0.00009 -0.00008 -0.00004 -0.00021 0.00172 0.00191 0.00180 0.00185 0.00204 0.00193 -0.00011 -0.00009 -0.00020 -0.00018 -0.00006 -0.00009 0.00003 0.00001 0.00003 0.00013 -0.00007 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00005 -0.00005 -0.00006 0.00000 -0.00021 0.00017 -0.00004 0.00017 0.00007 0.00015 0.00005 0.00011 0.00013 0.00013 0.00016 -0.00008 -0.00006 0.00014 0.00016 -0.00006 0.00002 -0.00028 -0.00019 0.00046 0.00000 -0.00009 -0.00003 -0.00024 0.00001 -0.00001 -0.00001 -0.00004 -0.00014 -0.00027 0.00007 -0.00034 0.00010 0.00005 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 -0.00008 -0.00002 -0.00013 0.00000 -0.00010 0.00000 -0.00010 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00007 -0.00001 0.00013 -0.00001 0.00001 -0.00019 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00021 0.00029 -0.00023 0.00012 0.00000 0.00015 -0.00015 0.00001 -0.00001 0.00008 -0.00008 0.00004 -0.00013 0.00008 -0.00001 -0.00012 0.00014 -0.00002 -0.00002 0.00004 0.00010 -0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00012 -0.00009 -0.00010 -0.00015 0.00025 -0.00004 -0.00020 0.00024 -0.00005 -0.00015 0.00020 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00008 0.00007 -0.00015 0.00004 0.00016 -0.00020 -0.00001 0.00007 -0.00006 -0.00009 0.00023 -0.00015 -0.00002 0.00022 -0.00020 -0.00002 0.00003 -0.00002 0.00014 -0.00020 0.00002 0.00020 -0.00018 0.00002 -0.00024 0.00002 0.00022 0.00000 -0.00023 0.00047 0.00042 -0.00064 -0.00069 -0.00092 -0.00078 0.00015 0.00029 -0.00008 -0.00017 -0.00002 -0.00017 0.00020 0.00007 0.00024 0.00011 -0.00028 -0.00010 -0.00033 -0.00015 -0.00003 0.00005 0.00009 0.00016 0.00008 0.00024 -0.00005 0.00011 0.00023 0.00038 0.00006 0.00021 -0.00025 -0.00037 -0.00007 -0.00019 -0.00008 -0.00008 -0.00016 -0.00016 -0.00003 0.00002 -0.00017 -0.00013 0.00010 0.00031 -0.00003 0.00018 -0.00014 -0.00023 0.00000 -0.00008 0.00003 -0.00011 -0.00018 -0.00032 0.00217 0.00238 0.00229 0.00238 0.00260 0.00251 -0.00008 -0.00004 -0.00024 -0.00020 -0.00010 -0.00012 0.00003 0.00001 0.00003 0.00007 0.00003 0.00007 0.00000 -0.00001 -0.00005 -0.00006 0.00003 0.00000 0.00011 0.00008 -0.00001 -0.00017 0.00013 -0.00003 0.00008 0.00005 0.00005 0.00002 0.00013 0.00015 0.00015 0.00017 -0.00002 0.00001 0.00015 0.00018 -0.00001 -0.00025 -0.00018 -0.00042 2.66365 1.87905 2.37793 2.68294 2.66516 1.93151 2.59073 2.58879 2.70585 2.70721 2.76296 2.71958 2.75819 2.71995 2.72128 2.71998 2.71527 2.69083 2.65595 2.86844 2.63080 2.06583 2.63282 2.07106 2.62743 2.06769 2.62888 2.06770 2.65045 2.06616 2.68437 2.07072 2.71628 2.06989 2.71500 2.07008 2.68217 2.79139 2.07004 2.06995 2.06597 2.09296 2.09860 2.08227 1.88847 2.24014 2.01093 2.01399 2.05534 2.13266 2.06837 2.07985 2.05428 2.16089 2.06707 2.06337 2.15170 2.06800 2.15937 2.04747 2.07584 2.15223 2.05462 2.07624 2.06259 2.12555 2.09458 2.06630 2.10411 2.11277 2.10900 2.08462 2.08957 2.10988 2.09050 2.08211 2.11004 2.03973 2.13330 2.10997 2.04096 2.13224 2.10169 2.08789 2.09352 2.12597 2.09568 2.06152 2.10610 2.09082 2.08624 2.10338 2.09373 2.08595 2.07948 2.06634 2.13736 2.09640 2.09955 2.08710 2.09763 2.09925 2.08615 2.09829 2.10216 2.08270 1.95105 1.95998 1.93220 1.87476 1.87920 1.86225 2.11154 1.96810 2.20355 0.00267 -3.13901 -0.98084 2.23446 2.37557 -0.69231 3.00557 -0.16879 -0.35116 2.75767 -0.02053 -3.12777 -0.03473 3.12229 -3.10506 -0.01088 -0.03765 3.05654 3.05830 -0.10006 -0.01187 3.11296 0.05697 -3.11950 -3.03983 0.06689 3.13861 -0.00617 -0.05071 3.08769 0.05127 -3.10593 -3.07438 0.05161 3.11276 -0.06927 -0.04564 3.05551 3.07271 -0.05286 -0.03624 3.12138 3.10614 -0.02900 -0.02071 3.12733 3.11683 -0.02943 0.00739 -3.13887 -3.11922 0.00909 -0.01097 3.11734 0.00173 3.13654 -3.13517 -0.00037 -0.99159 1.11706 -3.08663 2.14521 -2.02932 0.05017 0.00260 3.13811 -3.13579 -0.00028 0.00792 3.13183 -3.09343 0.03048 -0.01230 -3.13637 3.11240 -0.01167 -0.01758 -3.14009 3.11722 -0.00529 0.00531 3.13721 -3.12296 0.00894 -0.00733 3.13813 3.14092 0.00319 0.03001 -3.12898 -3.10551 0.01868 0.02458 -3.13595 -3.09941 0.02324 0.00375 -3.12826 3.14131 0.00931 -3.13754 0.00397 0.00805 -3.13363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000024 0.004763 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.063138e-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 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 41 25 5 10 26 8 9 6 7 8 12 9 13 14 15 11 16 17 24 18 27 19 28 21 29 22 30 23 31 20 32 21 33 22 34 23 25 35 36 37 38 39 40 1.4093 0.9943 1.2584 1.4198 1.4105 1.0221 1.371 1.3699 1.4319 1.4327 1.4622 1.4391 1.4597 1.4393 1.44 1.4393 1.4369 1.4239 1.4055 1.5179 1.3922 1.0932 1.3933 1.096 1.3904 1.0942 1.3912 1.0942 1.4026 1.0934 1.4205 1.0958 1.4374 1.0953 1.4366 1.0954 1.4193 1.4772 1.0954 1.0954 1.0933 1.1076 1.1106 1.1019 -DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 25 5 5 10 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 3 3 11 10 10 17 6 6 18 7 7 19 8 8 21 9 9 22 10 10 23 11 11 20 12 12 21 13 13 22 17 17 23 14 14 18 15 15 19 16 16 20 11 11 11 38 38 39 1 1 2 1 3 3 3 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 23 23 23 24 24 24 24 24 24 25 25 25 41 10 26 26 9 6 7 7 8 12 12 9 13 13 6 14 14 7 15 15 11 16 16 17 24 24 18 27 27 19 28 28 21 29 29 22 30 30 23 31 31 20 32 32 21 33 33 22 34 34 23 25 25 18 35 35 19 36 36 20 37 37 38 39 40 39 40 40 2 20 20 108.2131 128.3337 115.2306 115.3861 117.7624 122.1836 118.5174 119.1662 117.7026 123.805 118.4388 118.2198 123.2905 118.4828 123.7237 117.3185 118.9291 123.3151 117.7219 118.9571 118.1723 121.7904 120.0105 118.3903 120.5567 121.0524 120.8379 119.433 119.7288 120.8934 119.7851 119.2817 120.8986 116.8793 122.2155 120.8952 116.9471 122.1566 120.4171 119.6287 119.95 121.8084 120.0726 118.118 120.6665 119.7911 119.5415 120.5126 119.9522 119.5276 119.1464 118.3882 122.465 120.1197 120.2823 119.5904 120.1867 120.2655 119.5388 120.2241 120.4428 119.3308 111.779 112.31 110.7057 107.4043 107.6808 106.6979 120.9962 112.7625 126.2413 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 41 41 10 10 26 26 5 5 26 26 9 9 8 8 3 3 7 7 3 3 6 6 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 4 4 6 6 4 4 7 7 3 3 16 16 3 3 11 11 10 10 24 24 10 10 10 17 17 17 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 17 17 25 25 17 17 23 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 25 25 5 5 5 5 10 10 10 10 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 24 24 24 24 24 24 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 20 6 7 6 7 11 16 11 16 6 14 7 15 8 12 8 12 9 13 9 13 4 14 4 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1.4007 -179.6855 -177.5916 1.3222 0.216 -179.2364 179.9751 0.5228 -179.767 0.2414 0.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 312.23689999999976 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0.000000 6.237767 5.272784 2.875450 7.122056 4.268814 5.164614 5.093993 6.556092 6.495317 2.566397 1.517926 5.103938 4.966158 7.610075 7.494322 3.870828 2.545668 6.384299 6.205870 3.861973 7.543830 7.376289 4.370871 0.000000 1.409299 1.258395 5.723951 9.201426 6.725952 7.021283 7.806158 8.315187 8.978825 4.314447 3.797432 6.443522 8.015428 8.919459 10.147200 3.815729 2.489058 7.226091 9.279951 1.477241 8.444909 10.285302 2.539234 5.031641 0.000000 7.068208 6.850135 1.022106 4.801311 2.073059 3.285445 2.663722 4.480398 4.060609 2.066453 2.578110 3.836848 2.695521 5.734829 5.046824 3.338208 3.963410 5.214712 4.018090 4.759852 6.035413 5.033046 4.498920 2.456120 6.203743 0.000000 6.060589 6.485722 2.678565 4.675689 2.783150 2.193697 4.200224 3.485351 4.932228 2.621883 3.498406 1.093203 5.237770 3.938385 6.355790 2.758996 4.239462 2.154713 6.555503 4.328780 3.448511 7.038126 3.670256 4.264032 5.601412 3.482961 0.000000 8.028621 8.022964 2.589377 4.674729 2.781975 4.200473 2.199951 4.927918 3.487746 3.504418 4.160732 5.243536 1.095956 6.354416 3.938446 4.335457 5.348248 6.559589 2.153166 5.936972 7.040930 3.446482 5.492722 4.134640 7.317313 2.179733 5.198177 0.000000 9.924592 11.034198 5.933097 2.575933 4.641427 3.473925 4.841397 2.166926 3.942470 6.651567 7.980767 3.939032 6.231943 1.094173 4.843093 6.387540 8.876035 3.459294 6.793682 8.684843 2.180048 6.197593 7.497464 8.615795 9.926997 6.626314 5.032025 7.017954 0.000000 11.304836 12.033393 5.895974 2.583554 4.646456 4.854626 3.471864 3.950429 2.167085 7.064156 8.287462 6.240527 3.937431 4.846961 1.094183 7.268901 9.465520 6.795961 3.459519 9.628019 6.199615 2.180141 8.602942 8.510398 11.032442 6.054993 7.022631 5.032019 4.637032 0.000000 4.829942 5.845901 2.718916 4.605485 2.742771 2.814076 3.735829 3.833091 4.553765 2.182292 3.466263 2.900916 4.482228 4.606177 5.794248 1.093361 3.910587 3.865624 5.702509 3.437411 4.620323 6.277987 2.166524 4.746330 4.702187 3.687091 2.818251 4.374179 5.514042 6.537181 0.000000 4.046476 2.563561 4.610671 8.773518 5.941523 6.557677 6.958670 7.998419 8.321735 3.442724 2.172473 6.127933 6.940937 8.841066 9.425457 3.912836 1.095788 7.196123 8.215077 2.164659 8.501501 9.384469 3.431365 2.760115 2.660217 4.687463 5.134806 6.077404 9.898774 10.415552 5.006065 0.000000 7.201695 8.029024 5.042840 5.312468 4.685372 3.454049 5.915221 3.946247 6.121348 5.011611 5.871390 2.157151 7.201354 3.435360 7.524220 4.709562 6.350502 1.095342 8.378481 6.115120 2.195060 8.521665 5.313514 6.661117 7.100558 5.860240 2.478527 7.395115 4.361052 7.888651 4.424018 7.190421 0.000000 10.243900 10.330408 4.949500 5.314926 4.683254 5.918010 3.456722 6.120847 3.947748 5.946558 6.619783 7.204415 2.159944 7.525578 3.436025 6.611904 7.764550 8.379486 1.095445 8.295938 8.524247 2.194356 7.764559 6.456242 9.624147 4.528055 7.390264 2.476446 7.887724 4.360715 6.430434 8.446400 9.339977 0.000000 9.074536 10.202036 6.296560 4.559903 5.388977 3.958244 6.177136 3.457463 5.774366 6.624804 7.767121 3.442363 7.609887 2.160873 6.963504 6.221595 8.411172 2.195667 8.497993 8.099322 1.095432 8.214834 7.030349 8.525639 9.151467 7.109048 4.341103 8.133247 2.526228 6.976059 5.541388 9.356971 2.518401 9.566745 0.000000 11.713413 12.141816 6.220973 4.564459 5.388597 6.183727 3.956956 5.777126 3.457217 7.377611 8.351231 7.613013 3.441119 6.965414 2.161335 7.816341 9.544745 8.496749 2.194423 9.897815 8.215387 1.095378 9.090996 8.335360 11.278740 6.046303 8.129901 4.338291 6.975832 2.525718 7.315950 10.364396 9.563686 2.516661 9.123433 0.000000 2.425924 4.021107 4.643875 7.065401 5.124222 5.155354 6.148604 6.198511 7.041092 3.446692 3.946135 4.742784 6.658557 6.701179 8.228891 2.171708 3.437658 5.404558 7.870660 2.174855 6.356499 8.595601 1.093275 5.464060 2.763460 5.460900 4.285285 6.281819 7.609285 8.975796 2.502378 4.327989 5.506571 8.425034 7.056574 9.594149 0.000000 6.892547 6.018084 2.839745 6.802145 4.084093 4.825840 4.975792 6.184299 6.278955 2.876193 2.185943 4.687986 5.033181 7.166788 7.324784 4.226143 3.300199 5.906281 6.275892 4.527714 7.057816 7.324695 4.889058 1.107566 5.737318 2.391262 3.874243 4.371175 8.169554 8.287396 4.983513 3.558463 6.163608 6.633187 8.012373 8.300432 5.964593 0.000000 6.873456 5.965741 2.915722 7.008400 4.233631 5.360757 4.757934 6.651798 6.192708 2.931833 2.194836 5.586302 4.339219 7.842766 7.022427 4.266101 3.271973 6.935751 5.458410 4.513271 7.967025 6.721296 4.901973 1.110555 5.705546 2.213477 4.895958 3.406250 8.783243 8.078699 5.030874 3.503549 7.352385 5.573943 9.000334 7.613281 5.974981 1.787697 0.000000 6.295814 4.943005 3.961880 8.217956 5.361402 6.206386 6.188248 7.617515 7.595033 3.478451 2.168179 6.020941 5.991423 8.623045 8.573771 4.645255 2.638735 7.238149 7.183880 4.057666 8.467404 8.401550 4.872291 1.101888 4.970497 3.547400 5.097126 5.099769 9.647570 9.597680 5.612367 2.390107 7.396792 7.341692 9.410680 9.331855 5.943115 1.783864 1.775019 0.000000 0.994348 2.371933 7.394976 10.413476 8.218047 8.340271 9.276520 9.495380 10.318124 5.999460 5.696764 7.696964 9.562540 9.923528 11.479607 5.177694 4.439823 8.248347 10.776901 3.251552 9.363335 11.691087 3.775684 6.985440 1.962353 7.983503 6.977060 8.942506 10.864724 12.289843 5.821592 4.578873 8.020469 11.143235 9.926681 12.663111 3.391925 7.663838 7.635081 6.924179 0.000000 0.3555343 0.1270461 0.1046473 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= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14066 LenP2D= 44463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.99908230340 -1068.13201087012 -0.132928566716 -1068.17587490014 -0.043864030019 -1065.58692537450 2.588949525638 -1067.83443806049 -2.247512685990 -1068.26541754581 -0.430979485323 -1068.29474142078 -0.029323874968 -1068.38235743658 -0.087616015800 -1068.40001068504 -0.017653248457 -1068.40306902446 -0.003058339418 -1068.40320836045 -0.000139335994 -1068.40322298775 -0.000014627304 -1068.40313908763 0.000083900120 -1068.40313935261 -0.000000264982 -1068.40313954847 -0.000000195860 -1068.40313985073 -0.000000302257 -1068.40313988487 -0.000000034139 -1068.40313988633 -0.000000001454 -1068.40313988651 -0.000000000185 -1068.40313988658 -0.000000000067 -1068.40313988661 -0.000000000028 -1068.40313989 21 1.064935226608e+03 -6.494419326921e+03 2.358068543608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.62963827e-01 -1.12123124e-01 -6.25529382e-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 38 39 40 41 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 0.008576121 0.000277800 0.032887825 -0.033692341 0.000300745 -0.018133089 0.005779530 -0.001865815 -0.020126546 0.029475011 0.002797047 0.016698748 -0.018207263 -0.001370235 0.000139254 -0.026590307 -0.005548877 -0.012937363 -0.025544468 0.000711811 -0.015350009 0.011677669 -0.011824240 0.005950564 0.009973632 0.014267132 0.004673416 -0.000504112 0.001577721 0.019244167 -0.009857440 -0.000282337 -0.016447026 -0.011557531 0.026534027 -0.006510287 -0.006698006 -0.027780190 -0.005128289 0.018276973 0.039007800 0.011134129 0.024898755 -0.034463253 0.012627809 0.002771191 0.000823724 0.010917005 0.005537078 -0.000733972 -0.004936607 -0.026146775 -0.005170540 -0.014592921 -0.026658918 -0.000552698 -0.014966622 -0.009367702 0.000297052 0.010955028 0.029421716 -0.004252299 0.016253648 0.028058704 0.010081401 0.015733847 0.020408701 0.000331106 0.005539196 -0.000400966 0.000968104 -0.004774232 0.011719970 -0.000402198 -0.010607720 -0.003560934 -0.001410735 -0.008797874 -0.004102202 -0.006298143 -0.001722590 -0.005357329 0.004681565 -0.001471792 0.003762436 -0.004054752 0.001919161 0.003011495 0.004757424 0.001736144 0.006495600 -0.000124151 0.000098599 -0.004643845 0.000223990 -0.001227025 -0.003898701 0.004857819 -0.001960791 -0.002957483 -0.005613980 -0.001645330 0.003365342 0.005073295 0.002065332 0.004201226 -0.004292415 0.002190754 -0.005800155 -0.000025996 0.003315695 0.006366993 0.004588838 -0.005956284 0.005474491 -0.005836022 -0.006774117 -0.003671536 -0.000394114 -0.001310850 -0.010034622 0.000138562 0.001297042 0.039007800 0.012598140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.43370877443 -1068.43374034455 -0.000031570124 -1068.43373616162 0.000004182930 -1068.43374074383 -0.000004582206 -1068.43374091613 -0.000000172298 -1068.43374092670 -0.000000010569 -1068.43374093148 -0.000000004783 -1068.43374093176 -0.000000000277 -1068.43374093179 -0.000000000033 -1068.43374093177 0.000000000018 -1068.43374093 10 1.063133414752e+03 -6.421629985944e+03 2.322632753366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85939 0.95200 0.89395 1.11460 1.24753 1.08264 0.33970 0.49747 0.32675 1.13253 0.85917 0.97426 0.85815 1.12558 1.05477 1.19476 0.27899 0.39217 0.39352 1.15904 0.83117 0.80781 0.78208 0.95082 1.13510 1.04760 0.10646 0.40726 0.27740 1.15977 0.83022 0.88578 0.78499 1.10174 0.92431 0.89156 0.26312 -0.08070 0.27234 1.17434 0.81381 0.75675 0.36017 0.82709 0.94206 0.80326 0.01422 -0.09292 0.16270 1.17431 0.81377 0.75002 0.45328 0.89099 0.90680 0.82129 -0.08422 -0.10090 0.14530 1.17431 0.81376 0.74847 0.48582 0.90252 0.91113 0.80713 -0.13840 -0.12504 0.18877 1.17439 0.81378 0.76553 0.41105 0.87305 0.90572 0.79785 0.16936 0.00664 0.19035 1.17438 0.81378 0.76619 0.40130 0.90060 0.88745 0.79153 0.08278 0.06814 0.20498 1.17441 0.81393 0.76372 0.37330 0.83106 0.80659 0.92401 -0.07319 0.19328 -0.08338 1.17433 0.81392 0.74786 0.40407 0.91218 0.80852 0.87692 -0.14505 0.19925 -0.09318 1.17436 0.81396 0.75246 0.54760 0.91467 0.90749 0.79706 0.18581 0.01332 0.23157 1.17436 0.81402 0.74916 0.55242 0.92804 0.90465 0.78611 0.17849 0.04130 0.25748 1.17440 0.81398 0.75612 0.54946 0.91988 0.90420 0.78378 0.15804 0.02824 0.21957 1.17440 0.81399 0.75673 0.54724 0.92262 0.91078 0.77330 0.18871 0.00443 0.21432 1.17431 0.81403 0.74841 0.52042 0.94284 0.80634 0.88841 0.11121 0.23439 0.07977 1.17439 0.81390 0.75164 0.59776 0.93988 0.75800 0.91204 0.16876 0.22185 0.20212 1.17441 0.81410 0.75389 0.54980 0.88750 0.93508 0.78077 0.06604 0.11159 0.19011 1.17441 0.81411 0.75430 0.54536 0.89600 0.93618 0.77013 0.00321 0.14751 0.21861 1.17429 0.81400 0.75115 0.42863 0.88611 0.83162 0.91295 -0.11196 0.20442 -0.15828 1.17442 0.81412 0.75556 0.55256 0.88256 0.93867 0.78111 0.01867 0.11724 0.20149 1.17442 0.81413 0.75563 0.54863 0.90265 0.93090 0.76916 0.05510 0.07432 0.20871 1.17440 0.81398 0.75316 0.58396 0.91306 0.75341 0.93903 0.01736 0.22174 0.18133 1.17418 0.81429 0.72032 0.74431 0.94104 0.91338 0.87948 0.29895 0.20393 0.15995 1.17464 0.81384 0.80458 0.24317 0.92700 0.73550 0.77845 0.14250 0.17640 0.11046 0.49602 0.18101 0.51557 0.21590 0.51653 0.25774 0.51204 0.22100 0.51191 0.22050 0.51404 0.21243 0.51116 0.21522 0.51546 0.25126 0.51554 0.25396 0.51515 0.25046 0.51506 0.25018 0.51145 0.21334 0.50679 0.25112 0.50815 0.27113 0.50975 0.23839 0.47334 0.14531 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 38 39 40 41 O O N N C C C 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 H H H H H H H -0.446393 -0.263913 -0.504753 -0.033142 0.238523 0.229367 0.231526 -0.107727 -0.091126 0.276252 0.301181 -0.338305 -0.386017 -0.307666 -0.306510 -0.320137 -0.540348 -0.263282 -0.259812 0.267075 -0.236413 -0.233664 -0.351424 -0.849836 0.093456 0.322971 0.268526 0.225735 0.266963 0.267588 0.273530 0.273628 0.233273 0.230498 0.234391 0.234761 0.275203 0.242097 0.220716 0.251865 0.381345 0.00000 5.15644094e-01 -3.86820970e-01 -5.52988924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3106 -0.9832 -1.4056 2.1587 -166.3085 -126.9038 -138.1233 -4.5737 -4.0191 8.3053 -22.5299 16.8747 5.6552 -4.5737 -4.0191 8.3053 123.5753 -15.9619 4.1631 47.6228 -15.0502 76.7437 -43.1052 -5.9401 6.0843 -8.2686 -9983.3773 -2722.3636 -1107.2179 199.7405 -512.1148 392.8953 -249.8545 -38.0819 -335.8035 -1850.7309 -1553.9087 -737.1455 16.5735 19.7237 162.9828 0 -1068.4337409 5.1E-9 4.679E-5 -16.7504607,12.5459302,4.2045305,-3.4004655,-2.9880701,6.1747688 C01 [X(C21H16N2O2)] 0.5156441 -0.386821 -0.5529889 @ -0.000021023 0.000054963 0.000165137 0.000061603 0.000026339 0.000072463 -0.000128895 0.000057677 0.000132862 -0.000027193 0.000005456 -0.000006065 0.000025074 -0.000021349 -0.000053525 0.000121616 -0.000021121 0.000059067 0.000126588 0.000062128 0.000079239 -0.000095738 0.000012399 -0.000052127 -0.000113630 -0.000027990 -0.000041674 0.000097245 -0.000050279 -0.000101815 0.000003933 0.000020357 0.000034637 -0.000005995 -0.000018943 -0.000014375 -0.000018896 -0.000028572 -0.000021067 -0.000007163 0.000002799 0.000002747 -0.000005940 -0.000002780 -0.000010653 0.000002269 -0.000004728 -0.000021446 0.000002286 -0.000022438 0.000006882 -0.000010003 -0.000021458 -0.000005295 -0.000040386 0.000029614 -0.000012536 -0.000044046 -0.000000841 0.000006078 0.000024978 -0.000002421 0.000017192 0.000038017 0.000018461 0.000019825 -0.000021327 0.000014474 0.000010869 0.000037632 -0.000005630 -0.000004333 -0.000004456 -0.000094754 -0.000246973 0.000031375 -0.000005404 -0.000015902 0.000002432 0.000027202 0.000013910 -0.000001688 0.000002496 0.000002773 -0.000002735 -0.000009057 0.000002846 -0.000004590 0.000003575 -0.000000816 -0.000005065 -0.000002899 0.000010278 0.000010197 0.000003696 -0.000002178 0.000007688 0.000003654 0.000002354 0.000015402 -0.000002125 0.000006656 -0.000017002 -0.000001925 -0.000004291 -0.000015118 -0.000005817 -0.000011883 0.000012085 -0.000005779 -0.000005345 -0.000013435 -0.000005678 -0.000000789 -0.000027858 0.000002279 0.000016151 0.000003544 0.000019082 -0.000015033 0.000008216 -0.000004664 -0.000013844 312.23689999999976 AuxInfo=1/0/N:24,18,19,21,22,12,13,14,15,23,16,17,11,20,6,7,10,8,9,5,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s10;s11;s12;s13;s17;s14s18;s15s19;s16s20;s11;s1s2s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000149231 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:24,18,19,21,22,12,13,14,15,23,16,17,11,20,6,7,10,8,9,5,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s10;s11;s12;s13;s17;s14s18;s15s19;s16s20;s11;s1s2s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10463.inp" -scrdir="/scratch/" chk=000149231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149231 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 16 16 14 14 12 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000250 0.000061 0.061148 0.016407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.986073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.4300730477 282 664 282 86 86 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 41 41 41 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 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:24,18,19,21,22,12,13,14,15,23,16,17,11,20,6,7,10,8,9,5,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s10;s11;s12;s13;s17;s14s18;s15s19;s16s20;s11;s1s2s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322987 0.000000 6.443038 6.515265 0.000000 9.423109 10.248374 4.310540 0.000000 7.232672 7.645831 1.419765 2.892665 0.000000 7.358794 8.018819 2.496337 2.498723 1.431896 0.000000 8.293580 8.714778 2.451634 2.490844 1.432672 2.470301 0.000000 8.515197 9.368446 3.801826 1.370961 2.476930 1.462239 2.810620 0.000000 9.326255 9.960768 3.775323 1.369937 2.482180 2.821015 1.459748 2.346476 0.000000 5.059286 5.136828 1.410466 5.339296 2.547400 3.247895 3.660024 4.641854 4.935998 0.000000 4.873400 4.311326 2.442890 6.670704 3.802354 4.544142 4.821149 5.976226 6.183840 1.436877 0.000000 6.757427 7.411694 2.988818 3.772678 2.532648 1.439104 3.816483 2.492668 4.253046 3.260776 4.366546 0.000000 8.614719 8.815312 2.903425 3.768640 2.527390 3.814112 1.439282 4.245463 2.491246 4.018661 4.912162 5.055981 0.000000 8.978672 10.002633 4.994058 2.401091 3.790529 2.499779 4.250615 1.440013 3.651943 5.647619 6.949759 2.845394 5.684664 0.000000 10.496676 11.107549 4.946609 2.404754 3.793306 4.260021 2.497395 3.654861 1.439323 6.131635 7.305456 5.690387 2.843737 4.804966 0.000000 4.188840 4.886676 2.476515 5.392939 3.048976 3.354900 4.149295 4.596280 5.201632 1.423936 2.477676 3.228440 4.689481 5.412228 6.433755 0.000000 3.711743 2.906052 3.718515 7.767184 4.981333 5.561353 6.036732 6.984033 7.360648 2.441406 1.405486 5.177228 6.130185 7.829551 8.500485 2.817361 0.000000 7.359652 8.216972 4.379816 4.218548 3.793179 2.462378 4.929711 2.851235 5.045975 4.569050 5.617340 1.392202 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0.000000 6.237767 5.272784 2.875449 7.122055 4.268814 5.164613 5.093993 6.556092 6.495316 2.566396 1.517926 5.103938 4.966158 7.610075 7.494322 3.870827 2.545668 6.384298 6.205870 3.861973 7.543830 7.376288 4.370871 0.000000 1.409299 1.258395 5.723951 9.201426 6.725951 7.021283 7.806159 8.315187 8.978825 4.314447 3.797432 6.443522 8.015428 8.919459 10.147201 3.815729 2.489057 7.226091 9.279951 1.477241 8.444909 10.285303 2.539235 5.031640 0.000000 7.068209 6.850135 1.022106 4.801310 2.073059 3.285444 2.663723 4.480398 4.060609 2.066453 2.578110 3.836848 2.695521 5.734830 5.046824 3.338209 3.963410 5.214712 4.018090 4.759852 6.035413 5.033046 4.498920 2.456119 6.203743 0.000000 6.060589 6.485722 2.678565 4.675689 2.783150 2.193696 4.200224 3.485351 4.932228 2.621883 3.498406 1.093203 5.237770 3.938385 6.355790 2.758996 4.239463 2.154712 6.555503 4.328780 3.448511 7.038125 3.670257 4.264031 5.601412 3.482961 0.000000 8.028621 8.022964 2.589377 4.674728 2.781974 4.200472 2.199951 4.927918 3.487745 3.504418 4.160733 5.243536 1.095956 6.354415 3.938446 4.335457 5.348248 6.559589 2.153166 5.936971 7.040930 3.446482 5.492721 4.134640 7.317313 2.179733 5.198176 0.000000 9.924592 11.034198 5.933097 2.575934 4.641427 3.473926 4.841397 2.166926 3.942470 6.651567 7.980767 3.939032 6.231943 1.094173 4.843094 6.387540 8.876035 3.459295 6.793683 8.684843 2.180048 6.197593 7.497464 8.615794 9.926996 6.626315 5.032025 7.017954 0.000000 11.304836 12.033394 5.895975 2.583554 4.646456 4.854626 3.471864 3.950429 2.167085 7.064157 8.287462 6.240527 3.937432 4.846960 1.094183 7.268901 9.465520 6.795962 3.459520 9.628018 6.199615 2.180141 8.602943 8.510398 11.032443 6.054993 7.022631 5.032019 4.637032 0.000000 4.829942 5.845901 2.718916 4.605485 2.742771 2.814076 3.735829 3.833091 4.553765 2.182293 3.466263 2.900916 4.482229 4.606176 5.794249 1.093362 3.910587 3.865625 5.702509 3.437411 4.620323 6.277987 2.166524 4.746330 4.702187 3.687091 2.818251 4.374179 5.514042 6.537181 0.000000 4.046476 2.563561 4.610670 8.773517 5.941522 6.557676 6.958670 7.998418 8.321734 3.442723 2.172472 6.127932 6.940936 8.841066 9.425457 3.912836 1.095788 7.196122 8.215077 2.164658 8.501501 9.384469 3.431365 2.760115 2.660217 4.687462 5.134806 6.077403 9.898774 10.415552 5.006065 0.000000 7.201695 8.029024 5.042841 5.312467 4.685372 3.454049 5.915220 3.946247 6.121347 5.011611 5.871390 2.157151 7.201354 3.435360 7.524221 4.709562 6.350503 1.095341 8.378482 6.115120 2.195059 8.521664 5.313513 6.661117 7.100558 5.860240 2.478527 7.395115 4.361052 7.888650 4.424017 7.190420 0.000000 10.243900 10.330408 4.949500 5.314926 4.683254 5.918009 3.456722 6.120847 3.947747 5.946558 6.619783 7.204414 2.159944 7.525577 3.436025 6.611904 7.764549 8.379486 1.095445 8.295937 8.524246 2.194356 7.764558 6.456242 9.624146 4.528055 7.390264 2.476446 7.887724 4.360716 6.430434 8.446399 9.339976 0.000000 9.074536 10.202036 6.296560 4.559902 5.388977 3.958244 6.177135 3.457462 5.774365 6.624804 7.767120 3.442362 7.609887 2.160872 6.963504 6.221594 8.411172 2.195667 8.497993 8.099322 1.095432 8.214833 7.030349 8.525638 9.151467 7.109048 4.341102 8.133247 2.526227 6.976059 5.541387 9.356971 2.518401 9.566744 0.000000 11.713414 12.141817 6.220973 4.564459 5.388597 6.183728 3.956956 5.777127 3.457217 7.377612 8.351231 7.613014 3.441119 6.965415 2.161335 7.816342 9.544745 8.496750 2.194424 9.897814 8.215387 1.095379 9.090996 8.335360 11.278741 6.046303 8.129901 4.338291 6.975833 2.525719 7.315951 10.364396 9.563686 2.516662 9.123433 0.000000 2.425925 4.021107 4.643874 7.065400 5.124221 5.155353 6.148604 6.198511 7.041091 3.446692 3.946135 4.742785 6.658557 6.701178 8.228891 2.171708 3.437658 5.404558 7.870660 2.174855 6.356498 8.595601 1.093275 5.464060 2.763460 5.460900 4.285285 6.281819 7.609285 8.975796 2.502377 4.327989 5.506571 8.425033 7.056573 9.594149 0.000000 6.892547 6.018084 2.839745 6.802144 4.084093 4.825840 4.975793 6.184299 6.278954 2.876192 2.185942 4.687986 5.033181 7.166788 7.324785 4.226143 3.300199 5.906281 6.275892 4.527713 7.057816 7.324694 4.889058 1.107565 5.737317 2.391262 3.874243 4.371175 8.169555 8.287397 4.983513 3.558462 6.163608 6.633187 8.012373 8.300433 5.964592 0.000000 6.873457 5.965742 2.915722 7.008401 4.233632 5.360757 4.757935 6.651798 6.192708 2.931833 2.194836 5.586303 4.339220 7.842766 7.022427 4.266101 3.271974 6.935751 5.458410 4.513271 7.967026 6.721296 4.901973 1.110555 5.705547 2.213477 4.895959 3.406251 8.783244 8.078700 5.030875 3.503549 7.352385 5.573943 9.000335 7.613282 5.974981 1.787697 0.000000 6.295814 4.943005 3.961880 8.217956 5.361402 6.206386 6.188249 7.617515 7.595033 3.478451 2.168179 6.020941 5.991423 8.623045 8.573771 4.645255 2.638736 7.238149 7.183880 4.057666 8.467405 8.401550 4.872291 1.101888 4.970497 3.547401 5.097126 5.099770 9.647570 9.597681 5.612368 2.390106 7.396792 7.341691 9.410681 9.331856 5.943115 1.783864 1.775019 0.000000 0.994348 2.371933 7.394976 10.413476 8.218047 8.340271 9.276520 9.495380 10.318124 5.999461 5.696764 7.696964 9.562541 9.923528 11.479607 5.177694 4.439823 8.248347 10.776901 3.251553 9.363335 11.691087 3.775684 6.985440 1.962354 7.983503 6.977061 8.942506 10.864724 12.289844 5.821592 4.578873 8.020470 11.143235 9.926682 12.663111 3.391925 7.663838 7.635081 6.924179 0.000000 C21H16N2O2 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 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:24,18,19,21,22,12,13,14,15,23,16,17,11,20,6,7,10,8,9,5,25,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:41OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s3;s10;s6;s7;s8;s9;s10;s11;s12;s13;s17;s14s18;s15s19;s16s20;s11;s1s2s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3555343 0.1270461 0.1046473 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= 16653 NPrTT= 86478 LenC2= 14066 LenP2D= 44463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.63D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1068.05089123369 -1068.17139078202 -0.120499548327 -1068.20040303280 -0.029012250781 -1067.69657197269 0.503831060103 -1068.39337958118 -0.696807608490 -1068.42589222009 -0.032512638902 -1068.43316287702 -0.007270656933 -1068.43361473443 -0.000451857407 -1068.43368745125 -0.000072716829 -1068.43370448672 -0.000017035467 -1068.43373186814 -0.000027381417 -1068.43373171916 0.000000148976 -1068.43373226678 -0.000000547614 -1068.43373234488 -0.000000078100 -1068.43373241871 -0.000000073837 -1068.43373242322 -0.000000004504 -1068.43373242366 -0.000000000444 -1068.43373242373 -0.000000000068 -1068.43373242374 -0.000000000006 -1068.43373242 19 1.063133450966e+03 -6.421629860331e+03 2.322632603894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489381. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.59D+03 2.93D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 4.01D+02 3.89D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.54D+00 1.31D-01. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.47D-03 3.23D-03. 99 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.98D-07 4.76D-05. 18 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.67D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 8.48D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.995 21.931 311.061 22.667 -2.540 155.193 837.756 38.004 688.359 90.604 -21.716 299.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5022.600S 2017-07-30T23:08:51.000+02:00 -18.80233 -18.75572 -14.05044 -13.99801 -10.02927 -9.97537 -9.97046 -9.95115 -9.95050 -9.93567 -9.93418 -9.93079 -9.92441 -9.92296 -9.92275 -9.92070 -9.91860 -9.91820 -9.91815 -9.91733 -9.91714 -9.91496 -9.91412 -9.91344 -9.91171 -1.00587 -0.92458 -0.89737 -0.86942 -0.79450 -0.78754 -0.77038 -0.73859 -0.71592 -0.69907 -0.69338 -0.68711 -0.66452 -0.64028 -0.61978 -0.59866 -0.58232 -0.56863 -0.54955 -0.54449 -0.52811 -0.51180 -0.50384 -0.48454 -0.48352 -0.46176 -0.43682 -0.42769 -0.42540 -0.42014 -0.41087 -0.40573 -0.40059 -0.39878 -0.39386 -0.38962 -0.38693 -0.38452 -0.38084 -0.37858 -0.36807 -0.34852 -0.34561 -0.34345 -0.33604 -0.32992 -0.32574 -0.31867 -0.31597 -0.31012 -0.30542 -0.29257 -0.27333 -0.26530 -0.24372 -0.23590 -0.23401 -0.22678 -0.21066 -0.20923 -0.18755 -0.11273 -0.07880 -0.05925 -0.04835 -0.04113 -0.01641 -0.00004 0.01240 0.03354 0.04573 0.08224 0.09308 0.09355 0.09802 0.10188 0.10490 0.11827 0.12261 0.12655 0.12868 0.12980 0.13206 0.13644 0.14665 0.15206 0.15400 0.15653 0.16171 0.16419 0.16695 0.17981 0.18948 0.19325 0.20222 0.21066 0.21238 0.22277 0.22706 0.23002 0.23643 0.23744 0.24451 0.24965 0.25039 0.25844 0.26154 0.26765 0.27408 0.27533 0.28529 0.28895 0.29193 0.29807 0.30042 0.30504 0.31460 0.32018 0.32895 0.33505 0.33999 0.34580 0.34950 0.34998 0.35404 0.35627 0.36017 0.36416 0.36718 0.37278 0.37385 0.37413 0.37848 0.38122 0.38414 0.39417 0.39633 0.39929 0.40622 0.41658 0.41688 0.42158 0.42537 0.43620 0.43707 0.44246 0.45035 0.45758 0.46018 0.46966 0.47978 0.48445 0.49252 0.49973 0.51027 0.51495 0.53259 0.53997 0.54953 0.55821 0.56332 0.57462 0.59055 0.59333 0.61117 0.61236 0.61612 0.62647 0.62929 0.63470 0.64411 0.65081 0.66104 0.66762 0.67559 0.67962 0.69947 0.70477 0.71435 0.72343 0.73657 0.76486 0.79114 0.79815 0.80186 0.82276 0.83381 0.84281 0.84935 0.86035 0.88885 0.91651 0.91839 0.93155 0.93625 0.95332 0.95898 0.96700 0.97001 0.97395 0.98898 0.99945 1.00615 1.02345 1.03838 1.05805 1.06994 1.07907 1.09078 1.11159 1.12330 1.13589 1.14093 1.15009 1.16609 1.20032 1.20187 1.21490 1.24048 1.26186 1.27113 1.31068 1.32690 1.34118 1.38183 1.46559 1.46689 1.50023 1.50909 1.55242 1.58744 1.72964 22.25393 22.30795 22.44033 22.47743 22.49993 22.55620 22.55943 22.56407 22.59102 22.61014 22.62322 22.62638 22.66322 22.67116 22.68074 22.68734 22.73868 22.74904 22.76508 22.78550 22.79173 31.54431 31.57607 41.46741 41.55246 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 38 39 40 41 O O N N C C C 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 H H H H H H H -0.446390 -0.263918 -0.504595 -0.033192 0.238254 0.229475 0.231937 -0.107664 -0.091140 0.276089 0.301183 -0.338354 -0.386239 -0.307730 -0.306573 -0.320193 -0.540184 -0.263344 -0.259854 0.267024 -0.236410 -0.233597 -0.351354 -0.849881 0.093459 0.322981 0.268558 0.225777 0.266971 0.267609 0.273548 0.273580 0.233306 0.230517 0.234374 0.234730 0.275169 0.242118 0.220723 0.251884 0.381346 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 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.065044 -0.263918 -0.181613 -0.033192 0.238254 0.229475 0.231937 -0.107664 -0.091140 0.276089 0.301183 -0.069797 -0.160462 -0.040758 -0.038963 -0.046645 -0.266604 -0.030038 -0.029337 0.267024 -0.002037 0.001133 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