Gaussian 09 GINC-KIMIK2070 CBGUSER 000197183 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12105.inp" -scrdir="/scratch/" chk=000197183.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000197183 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 10 40 11 41 4 5 18 19 6 20 21 7 22 23 8 24 25 10 11 16 26 27 12 13 14 13 14 15 28 29 30 31 17 32 33 34 35 36 37 38 39 1.3694 1.0054 1.3758 0.9892 1.5328 1.5366 1.1082 1.1135 1.5343 1.107 1.108 1.4989 1.1097 1.1141 1.5353 1.1073 1.1068 1.4091 1.4084 1.527 1.1076 1.1077 1.504 1.3975 1.4044 1.4052 1.4007 1.538 1.1095 1.1087 1.0867 1.0829 1.5256 1.1082 1.1088 1.0958 1.096 1.0959 1.0959 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 10 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 10 6 6 6 16 16 26 12 12 13 1 1 7 2 2 7 9 9 9 15 15 28 9 9 10 9 9 11 12 12 12 17 17 32 8 8 8 34 34 35 15 15 15 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 41 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 11 11 16 26 27 26 27 27 13 14 14 7 13 13 7 14 14 15 28 29 28 29 29 10 30 30 11 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.0635 111.8878 111.5303 110.2358 109.9173 109.4842 109.9877 105.5118 111.4329 110.1319 109.7133 109.9232 109.8107 105.6683 112.6345 110.5862 109.3164 109.5388 109.4694 105.0112 111.4586 109.9374 110.0977 109.7496 109.7596 105.6762 123.4479 121.136 115.3957 111.6853 109.8997 109.8563 109.7068 109.6974 105.8272 120.0731 119.9861 119.9393 122.765 114.2525 122.9824 115.6351 120.9376 123.426 110.5904 110.5265 110.6492 109.8338 109.9656 105.1434 119.3098 121.6678 119.022 118.9402 120.255 120.8048 111.6579 109.6386 109.5355 110.0295 109.9873 105.8242 111.1807 111.6244 111.6483 107.3927 107.4031 107.359 111.7775 111.7038 111.0691 107.3877 107.3658 107.2962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 41 41 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 11 11 5 5 10 10 6 6 6 26 26 26 27 27 27 13 13 13 14 14 14 12 12 14 14 12 12 13 13 1 1 7 7 2 2 7 7 9 9 9 28 28 28 29 29 29 12 12 12 32 32 32 33 33 33 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 13 7 14 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 16 26 27 16 26 27 16 26 27 1 13 1 13 2 14 2 14 34 35 36 34 35 36 34 35 36 15 28 29 15 28 29 10 30 10 30 11 31 11 31 9 30 9 30 9 31 9 31 17 32 33 17 32 33 17 32 33 37 38 39 37 38 39 37 38 39 6.7857 -173.3502 179.9244 0.3258 -179.1262 -56.8636 59.0427 59.0312 -178.7063 -62.8 -56.8646 65.398 -178.6957 -179.7898 57.2754 -57.8646 -57.5137 179.5516 64.4116 57.9891 -64.9456 179.9143 -179.9173 -57.9923 58.0344 57.6999 179.6249 -64.3484 -58.1425 63.7824 179.8091 -59.8489 121.8713 63.6698 -114.61 178.3125 0.0326 -179.9808 -57.9835 58.064 57.9858 179.983 -63.9694 -57.7373 64.2599 -179.6925 2.3866 -177.4656 -179.2432 0.9045 -1.7686 177.8188 179.8202 -0.5924 -179.9688 -60.071 60.1041 57.923 177.8208 -62.0041 -57.9222 61.9756 -177.8493 90.1079 -31.7409 -147.7935 -89.4459 148.7053 32.6527 -179.8184 -0.0606 -0.2644 179.4934 -179.8858 0.1938 0.5598 -179.3606 179.6331 -0.1312 -0.5032 179.7326 179.4504 -0.6296 -0.1159 179.8041 179.8639 57.6568 -58.0539 -57.8807 179.9122 64.2016 57.365 -64.842 179.4473 -60.2086 60.1476 179.9005 61.7736 -177.8702 -58.1173 177.9694 -61.6745 58.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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= 11325 NPrTT= 56374 LenC2= 9453 LenP2D= 29807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00269 0.00300 0.00312 0.00332 0.00408 0.00427 0.00444 0.00714 0.01083 0.01469 0.01562 0.01999 0.02015 0.02038 0.02044 0.02057 0.02068 0.02086 0.02579 0.03411 0.03451 0.03456 0.03484 0.03521 0.04072 0.04285 0.04771 0.04784 0.04811 0.04816 0.04833 0.05442 0.05474 0.05484 0.05518 0.05550 0.05564 0.08313 0.08378 0.08397 0.08431 0.08478 0.09351 0.09522 0.12186 0.12189 0.12251 0.12279 0.12284 0.12849 0.12998 0.15655 0.15980 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16033 0.16158 0.20204 0.21816 0.21901 0.21909 0.21935 0.22030 0.22940 0.23422 0.23849 0.24802 0.24890 0.25052 0.25141 0.27977 0.28757 0.28970 0.29098 0.29437 0.29781 0.30116 0.30333 0.32134 0.32227 0.32347 0.32609 0.32652 0.32731 0.32738 0.32787 0.32792 0.32828 0.32848 0.32859 0.32907 0.32909 0.32971 0.33747 0.34096 0.34113 0.34130 0.34138 0.34155 0.34498 0.35184 0.35596 0.41309 0.41646 0.44773 0.45128 0.46242 0.46600 0.48037 0.49501 0.50032 0.50796 RFO step: Lambda=-1.60751787D-07. 1 2 3 0.00132785 0.00000214 0.00000000 0.00000194 0.00000042 0.00000042 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 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 A72 A73 A74 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 2.66254 1.86996 2.67180 1.86837 2.91838 2.94094 2.09245 2.09738 2.91974 2.10000 2.09745 2.87051 2.10413 2.08510 2.92167 2.09770 2.09819 2.68534 2.67820 2.91761 2.09646 2.09620 2.87546 2.66982 2.67893 2.66809 2.67072 2.93905 2.09306 2.09439 2.06816 2.07617 2.91625 2.09361 2.09279 2.08936 2.09105 2.09095 2.09135 2.09094 2.08896 1.92678 1.92360 1.96822 1.91210 1.91313 1.88868 1.92712 1.85069 1.97483 1.91313 1.90520 1.90564 1.90766 1.85344 1.97494 1.90996 1.89357 1.93468 1.89899 1.84681 1.97786 1.90781 1.90912 1.90577 1.90571 1.85344 2.12939 2.12394 2.02968 1.97155 1.90531 1.90508 1.91166 1.91233 1.85421 2.10476 2.10313 2.07470 2.11620 2.02930 2.13768 2.02743 2.12128 2.13447 1.96721 1.91889 1.92208 1.89462 1.89425 1.86361 2.09407 2.11585 2.07326 2.09574 2.08883 2.09862 1.96295 1.90279 1.90118 1.91882 1.91983 1.85499 1.94686 1.93723 1.93681 1.88117 1.88149 1.87748 1.93916 1.93941 1.94243 1.87801 1.88134 1.88069 -0.01003 3.12784 3.11404 -0.02519 3.13569 -1.01600 1.00735 1.03107 -3.12062 -1.09727 -0.99288 1.13861 -3.12123 3.11130 0.94449 -1.06275 -1.05392 3.06245 1.05521 0.96447 -1.20235 3.07360 3.14095 -1.01236 1.01020 1.00528 3.13515 -1.12547 -1.01527 1.11460 3.13717 -1.38761 1.73310 0.76564 -2.39683 2.78952 -0.37296 -3.13978 -1.00846 1.01138 1.01239 -3.13947 -1.11963 -1.00714 1.12418 -3.13916 -0.01747 3.12809 -3.13925 0.00631 0.01658 -3.12741 3.13842 -0.00556 3.13987 -1.04519 1.04160 1.01211 3.11024 -1.08615 -1.01537 1.08276 -3.11363 1.55516 -0.56112 -2.60994 -1.54929 2.61762 0.56880 -3.10209 0.04277 0.00295 -3.13538 3.10283 -0.04143 -0.00225 3.13668 3.14018 -0.00460 -0.00519 3.13322 -3.14039 0.00389 0.00372 -3.13519 3.13858 1.00569 -1.01156 -1.01457 3.13572 1.11847 1.00475 -1.12814 3.13779 -1.03965 1.05081 -3.13634 1.08415 -3.10858 -1.01254 3.12109 -1.07164 1.02439 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00008 0.00002 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00038 0.00018 -0.00031 0.00021 -0.00030 0.00021 0.00002 0.00004 0.00000 0.00006 0.00008 0.00003 0.00004 0.00006 0.00001 0.00011 0.00018 0.00008 -0.00011 -0.00004 -0.00015 0.00010 0.00009 0.00032 0.00031 0.00027 0.00007 0.00005 -0.00016 0.00008 0.00009 -0.00044 -0.00043 0.00022 0.00042 -0.00032 -0.00011 0.00009 0.00012 0.00006 0.00006 0.00010 0.00004 0.00007 0.00011 0.00005 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00003 -0.00011 0.00006 -0.00005 0.00002 -0.00001 -0.00017 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00009 0.00000 -0.00003 -0.00001 -0.00001 -0.00030 0.00011 -0.00004 0.00000 0.00000 -0.00004 -0.00016 0.00009 0.00007 -0.00012 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00012 -0.00041 0.00009 -0.00004 0.00031 0.00000 0.00008 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00022 -0.00040 0.00018 -0.00005 -0.00006 0.00012 -0.00009 0.00000 -0.00002 0.00005 0.00005 0.00001 0.00001 -0.00010 0.00010 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00004 0.00000 -0.00015 0.00016 -0.00001 0.00006 0.00006 -0.00012 -0.00002 -0.00009 -0.00003 0.00003 0.00004 0.00008 -0.00001 0.00018 -0.00018 0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00009 -0.00001 0.00003 0.00002 -0.00601 -0.00589 -0.00099 -0.00159 0.00093 0.00090 0.00093 0.00074 0.00071 0.00074 0.00061 0.00058 0.00062 0.00117 0.00139 0.00136 0.00124 0.00146 0.00143 0.00152 0.00173 0.00171 0.00013 0.00013 0.00014 0.00018 0.00018 0.00019 0.00014 0.00014 0.00015 -0.00011 0.00024 -0.00052 -0.00017 -0.00044 -0.00008 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00011 -0.00012 -0.00010 0.00042 0.00029 0.00009 -0.00004 -0.00053 0.00007 -0.00020 0.00041 0.00002 0.00004 0.00002 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 0.00012 0.00017 0.00013 -0.00009 -0.00004 -0.00008 0.00012 0.00013 0.00033 0.00034 0.00023 0.00018 0.00002 -0.00003 -0.00045 -0.00045 -0.00032 -0.00033 0.00023 0.00028 -0.00040 -0.00035 0.00014 0.00016 0.00012 0.00003 0.00005 0.00001 0.00016 0.00019 0.00014 -0.00015 -0.00013 -0.00015 -0.00016 -0.00014 -0.00016 -0.00014 -0.00012 -0.00014 2.66243 1.87002 2.67174 1.86839 2.91836 2.94077 2.09243 2.09743 2.91977 2.10000 2.09744 2.87051 2.10422 2.08510 2.92164 2.09769 2.09818 2.68504 2.67831 2.91757 2.09646 2.09620 2.87542 2.66966 2.67901 2.66816 2.67059 2.93895 2.09306 2.09439 2.06817 2.07618 2.91619 2.09362 2.09279 2.08935 2.09103 2.09094 2.09134 2.09093 2.08894 1.92672 1.92348 1.96781 1.91219 1.91310 1.88899 1.92712 1.85078 1.97480 1.91310 1.90522 1.90565 1.90766 1.85348 1.97515 1.90955 1.89374 1.93462 1.89893 1.84693 1.97777 1.90781 1.90910 1.90582 1.90576 1.85345 2.12940 2.12383 2.02979 1.97152 1.90532 1.90508 1.91165 1.91234 1.85422 2.10482 2.10309 2.07470 2.11604 2.02946 2.13767 2.02749 2.12134 2.13435 1.96719 1.91880 1.92206 1.89464 1.89429 1.86370 2.09407 2.11604 2.07308 2.09577 2.08880 2.09861 1.96290 1.90281 1.90120 1.91882 1.91984 1.85501 1.94684 1.93721 1.93680 1.88119 1.88150 1.87748 1.93920 1.93943 1.94235 1.87800 1.88137 1.88072 -0.01604 3.12195 3.11304 -0.02678 3.13662 -1.01511 1.00828 1.03181 -3.11991 -1.09653 -0.99227 1.13919 -3.12061 3.11247 0.94588 -1.06139 -1.05268 3.06391 1.05665 0.96598 -1.20062 3.07531 3.14108 -1.01223 1.01034 1.00546 3.13533 -1.12528 -1.01513 1.11474 3.13731 -1.38772 1.73335 0.76512 -2.39700 2.78908 -0.37304 -3.13984 -1.00854 1.01133 1.01236 -3.13952 -1.11965 -1.00724 1.12406 -3.13925 -0.01705 3.12837 -3.13916 0.00627 0.01605 -3.12733 3.13822 -0.00516 3.13989 -1.04515 1.04162 1.01214 3.11028 -1.08613 -1.01536 1.08279 -3.11363 1.55528 -0.56095 -2.60981 -1.54938 2.61758 0.56872 -3.10197 0.04290 0.00328 -3.13504 3.10306 -0.04125 -0.00222 3.13665 3.13973 -0.00505 -0.00551 3.13289 -3.14016 0.00417 0.00332 -3.13554 3.13872 1.00586 -1.01144 -1.01454 3.13578 1.11848 1.00491 -1.12795 3.13794 -1.03980 1.05068 -3.13648 1.08399 -3.10872 -1.01270 3.12094 -1.07177 1.02425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000017 0.005716 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.481547e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 10 40 11 41 4 5 18 19 6 20 21 7 22 23 8 24 25 10 11 16 26 27 12 13 14 13 14 15 28 29 30 31 17 32 33 34 35 36 37 38 39 1.409 0.9895 1.4139 0.9887 1.5443 1.5563 1.1073 1.1099 1.5451 1.1113 1.1099 1.519 1.1135 1.1034 1.5461 1.1101 1.1103 1.421 1.4172 1.5439 1.1094 1.1093 1.5216 1.4128 1.4176 1.4119 1.4133 1.5553 1.1076 1.1083 1.0944 1.0987 1.5432 1.1079 1.1075 1.1056 1.1065 1.1065 1.1067 1.1065 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A72 A73 A74 10 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 10 6 6 6 16 16 26 12 12 13 1 1 7 2 2 7 9 9 9 15 15 28 9 9 10 9 9 11 12 12 12 17 17 32 8 8 8 34 34 35 15 15 15 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 40 41 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 10 11 11 16 26 27 26 27 27 13 14 14 7 13 13 7 14 14 15 28 29 28 29 29 10 30 30 11 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.3966 110.214 112.7708 109.5551 109.6145 108.2134 110.4158 106.037 113.1494 109.6142 109.1599 109.185 109.3009 106.1945 113.1555 109.4324 108.4933 110.8488 108.8042 105.8143 113.3228 109.3095 109.3845 109.1927 109.1894 106.194 122.0051 121.6926 116.2923 112.9615 109.1661 109.153 109.5298 109.5685 106.2383 120.594 120.5007 118.8718 121.2493 116.2702 122.4802 116.1632 121.5405 122.2961 112.7128 109.9441 110.1272 108.5535 108.5327 106.777 119.9815 121.2293 118.7889 120.077 119.681 120.2418 112.4689 109.0218 108.9296 109.9405 109.9983 106.2834 111.5466 110.9949 110.9712 107.7828 107.8013 107.5719 111.1059 111.1202 111.2932 107.602 107.7929 107.7558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 40 40 41 41 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 4 24 24 24 25 25 25 5 5 11 11 5 5 10 10 6 6 6 26 26 26 27 27 27 13 13 13 14 14 14 12 12 14 14 12 12 13 13 1 1 7 7 2 2 7 7 9 9 9 28 28 28 29 29 29 12 12 12 32 32 32 33 33 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 13 7 14 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 10 11 10 11 10 11 16 26 27 16 26 27 16 26 27 1 13 1 13 2 14 2 14 34 35 36 34 35 36 34 35 36 15 28 29 15 28 29 10 30 10 30 11 31 11 31 9 30 9 30 9 31 9 31 17 32 33 17 32 33 17 32 33 37 38 39 37 38 39 37 38 -0.5746 179.2118 178.4211 -1.4431 179.6618 -58.2126 57.7166 59.0762 -178.7982 -62.869 -56.888 65.2376 -178.8332 178.2644 54.115 -60.8911 -60.3852 175.4654 60.4594 55.2598 -68.8896 176.1044 179.9633 -58.0041 57.8803 57.5982 179.6308 -64.4848 -58.1705 63.8621 179.7465 -79.5042 99.2995 43.868 -137.3283 159.8275 -21.3688 -179.8964 -57.7807 57.9479 58.0059 -179.8785 -64.1499 -57.7047 64.411 -179.8604 -1.0009 179.2262 -179.8655 0.3616 0.9497 -179.1872 179.8182 -0.3188 179.901 -59.8848 59.6795 57.9896 178.2038 -62.2319 -58.1765 62.0376 -178.398 89.1039 -32.15 -149.5384 -88.7677 149.9784 32.5899 -177.7367 2.4503 0.1692 -179.6438 177.7791 -2.3736 -0.1287 179.7185 179.9191 -0.2633 -0.2974 179.5202 -179.931 0.2226 0.2132 -179.6332 179.8276 57.622 -57.9582 -58.1306 179.6638 64.0835 57.5681 -64.6375 179.7823 -59.5674 60.207 -179.6989 62.117 -178.1086 -58.0145 178.825 -61.4006 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791637 0.000000 3.113528 3.906961 0.000000 4.376356 4.875088 1.532781 0.000000 2.978454 2.779217 1.536567 2.537548 0.000000 5.128711 6.148904 2.534235 1.534335 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7.499574 6.990786 5.520040 4.747344 7.731046 8.187110 9.772549 9.395114 3.740409 2.503684 4.355504 0.000000 5.926795 5.220569 6.793725 8.320078 6.465624 8.962281 5.072757 10.492118 2.786062 4.799313 4.333822 2.183922 3.787113 3.164975 1.107892 11.298712 2.185203 6.328450 6.611374 8.886811 8.666123 7.224237 6.865154 8.618787 8.831324 10.940476 10.769809 3.089761 2.530832 4.141127 3.041730 0.000000 5.142405 5.985408 6.735662 8.265654 6.471707 8.865252 5.077861 10.403450 2.787058 4.335922 4.805764 2.182399 3.169055 3.789162 1.107455 11.179052 2.185618 6.490844 6.290691 8.674473 8.808600 7.042085 7.118869 8.682555 8.536846 10.724486 10.840753 2.525392 3.088960 3.070016 4.119252 1.772546 0.000000 8.863849 9.188937 6.095281 4.780675 7.361269 3.539855 8.649680 2.204541 11.238035 9.279123 9.485099 12.639547 10.555263 10.738937 12.774649 1.105640 14.274518 6.274014 6.258767 4.934246 4.941788 7.435951 7.470244 3.819913 3.817427 2.529275 2.530981 13.166338 13.279676 11.110054 11.444282 12.372371 12.259971 0.000000 8.313586 8.201020 5.314132 4.284469 6.725834 2.843871 7.849442 2.198258 10.245301 8.530758 8.523977 11.578730 9.702012 9.695912 11.568827 1.106535 13.037792 5.210969 5.485166 4.812583 4.475227 7.054318 6.839121 2.617990 3.163656 3.108314 2.547947 12.197418 12.199641 10.309914 10.322086 11.072613 11.079351 1.787219 0.000000 7.761512 8.692178 5.310845 4.281913 6.724698 2.841884 7.838034 2.197921 10.222690 8.262685 8.755443 11.553941 9.457438 9.895434 11.577345 1.106485 13.041487 5.505867 5.188840 4.469266 4.814941 6.835479 7.073526 3.164541 2.613197 2.548325 3.108331 12.030466 12.290443 9.907370 10.666047 11.236429 10.961582 1.787389 1.785499 0.000000 7.649505 7.147760 9.101557 10.637958 8.534956 11.397654 7.042675 12.920696 4.254168 6.588172 6.254528 2.839060 5.298734 4.869545 2.199151 13.788490 1.106695 8.740816 8.911312 11.100612 10.955607 9.150804 8.893834 11.117258 11.251161 13.297446 13.184721 3.153131 2.596137 5.335043 4.511996 2.554462 3.111591 14.855463 13.601993 13.708705 0.000000 7.057659 7.731090 9.058707 10.595862 8.542280 11.320209 7.049498 12.847695 4.259469 6.259523 6.596041 2.844229 4.877037 5.303446 2.199168 13.688167 1.106478 8.859822 8.674413 10.931552 11.070667 9.010107 9.095599 11.165654 11.018559 13.119059 13.243015 2.607134 3.154064 4.551978 5.307762 3.111265 2.550571 14.759771 13.605188 13.480525 1.785966 0.000000 7.646606 7.721700 9.060411 10.593729 8.773813 11.141979 7.341976 12.687506 4.754766 6.754837 6.752625 3.540290 5.512578 5.506665 2.200558 13.390886 1.105429 8.662413 8.700403 11.089661 11.046144 9.418321 9.277350 10.823090 10.857636 13.097688 13.068867 3.808538 3.802703 5.397119 5.357755 2.530415 2.535356 14.485095 13.171057 13.196440 1.787293 1.786696 0.000000 0.989540 4.833481 2.844408 3.763770 2.443437 4.794987 2.507540 5.979093 4.424302 1.983974 3.906438 5.770813 3.235722 4.680807 6.461319 7.151767 7.890298 3.713489 2.364096 3.475757 4.509757 2.033427 3.498170 5.359435 4.519564 5.796681 6.474027 5.869585 6.544800 3.552643 5.764338 6.644302 5.989085 8.019259 7.580388 7.004691 8.492857 7.989620 8.499477 0.000000 5.669089 0.988698 4.608105 5.680689 3.824088 6.744371 3.241078 7.951602 3.919412 4.393551 1.985576 4.960108 4.673549 2.510206 5.604249 9.111475 6.878745 4.115881 5.294347 6.329147 5.384688 4.727660 3.333879 6.429991 7.234373 8.422073 7.744017 5.868909 4.808640 5.757713 2.335044 5.017611 6.042454 9.985733 8.920078 9.515833 6.790117 7.587458 7.492555 5.728891 0.000000 0.8896166 0.1419247 0.1391845 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= 205 205 205 205 205 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 9413 LenP2D= 29615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 204 205 205 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.015650368020 -735.155554480230 -0.139904112210 -735.441940974424 -0.286386494194 -735.444651807784 -0.002710833360 -735.454628461748 -0.009976653964 -735.455406628037 -0.000778166289 -735.455426430831 -0.000019802794 -735.455429914652 -0.000003483822 -735.455371567679 0.000058346973 -735.455371736070 -0.000000168390 -735.455371770433 -0.000000034364 -735.455371887665 -0.000000117231 -735.455371892671 -0.000000005006 -735.455371892929 -0.000000000258 -735.455371892917 0.000000000012 -735.455371892943 -0.000000000026 -735.455371893 16 7.322670931167e+02 -4.056385195811e+03 1.416551539138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17606701e-01 7.40366864e-01 -1.29385023e-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 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 1 1 1 1 1 1 1 1 0.029777258 -0.023801407 0.002896705 0.010201111 0.025170762 -0.013549156 0.002166152 0.002274198 -0.003472872 -0.001522761 -0.001097808 0.005139898 0.002739914 0.005255653 -0.007933120 0.002791860 0.001382115 -0.004628085 -0.009597051 0.001604408 -0.001848348 0.000930418 0.000037980 0.000538708 -0.008713156 -0.003189979 -0.004884019 -0.010310730 0.007738790 0.000603461 -0.004079221 -0.006196354 0.004518292 -0.003937964 -0.002712146 -0.003336991 0.001295711 0.002780443 -0.000758364 0.003521805 -0.004746819 0.002485790 -0.000134559 0.001156042 0.003912460 0.006199504 0.000257533 -0.000089352 -0.003417763 0.001516996 0.005432914 -0.000115132 -0.000815939 -0.000554313 0.007134867 0.003454964 0.003367458 0.000024268 -0.002153582 -0.000502363 -0.000876923 0.001301204 0.000661046 0.002626936 -0.002578319 0.000999750 -0.001992246 -0.005581598 0.004622382 -0.000073578 0.001861892 0.000205190 0.000062935 -0.002380270 -0.000134685 -0.000807773 -0.001221345 -0.000461068 -0.000909141 0.001118133 -0.000069274 0.001146033 0.000518994 0.002479128 0.000236446 0.002272246 0.001522264 -0.001373676 -0.004278274 0.001580792 -0.006200311 0.007586758 -0.002981350 0.000112994 -0.000158214 -0.000868062 -0.000015990 -0.000203535 -0.001302557 0.006894016 0.000337290 -0.001018697 -0.001881296 0.005021199 0.004149326 -0.001553869 -0.006185054 0.002492749 -0.003074280 0.003733004 -0.005096183 -0.001382982 -0.006499747 -0.000562049 -0.001768434 0.002282063 0.005855275 -0.014832980 -0.003304343 0.000126742 0.000709587 -0.001557933 0.000460578 0.029777258 0.005719684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.466498100885 -735.466523630478 -0.000025529594 -735.466523448916 0.000000181562 -735.466523768101 -0.000000319185 -735.466523777365 -0.000000009264 -735.466523781113 -0.000000003748 -735.466523781266 -0.000000000152 -735.466523781280 -0.000000000015 -735.466523781 8 7.315823085112e+02 -4.027452345983e+03 1.402485025087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 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 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 -18.789934 -18.784464 -9.962642 -9.959036 -9.910504 -9.905607 -9.899943 -9.895595 -9.893707 -9.891394 -9.890825 -9.887937 -9.887872 -9.886964 -9.885333 -9.880931 -9.878007 -0.966307 -0.962117 -0.774077 -0.732963 -0.716984 -0.697765 -0.671454 -0.664018 -0.638259 -0.606389 -0.571796 -0.560299 -0.540105 -0.524163 -0.520124 -0.511033 -0.482837 -0.448655 -0.436150 -0.426294 -0.419323 -0.397096 -0.387812 -0.383341 -0.380270 -0.366086 -0.363560 -0.352003 -0.349395 -0.338564 -0.335425 -0.331299 -0.324663 -0.322498 -0.312679 -0.305119 -0.301112 -0.298988 -0.297049 -0.285320 -0.280546 -0.280262 -0.278982 -0.272474 -0.268056 -0.253271 -0.191973 -0.184949 -0.024532 -0.014671 0.025292 0.040571 0.084955 0.089002 0.090905 0.093401 0.102830 0.112555 0.115949 0.124031 0.125775 0.136321 0.139882 0.141699 0.148672 0.154317 0.159663 0.162799 0.168661 0.172385 0.173996 0.177518 0.181124 0.182836 0.186997 0.192259 0.193429 0.197604 0.205429 0.216348 0.220439 0.228334 0.232333 0.235461 0.239764 0.247021 0.250210 0.250395 0.268634 0.270552 0.275760 0.279262 0.282333 0.291233 0.302705 0.308336 0.308914 0.316495 0.326300 0.330463 0.333203 0.338652 0.353617 0.354284 0.356960 0.370377 0.381723 0.386829 0.396394 0.401639 0.408105 0.416069 0.419234 0.424060 0.435213 0.444951 0.450087 0.455551 0.459259 0.475366 0.484835 0.492711 0.505781 0.520641 0.530264 0.537171 0.555281 0.564882 0.578447 0.589665 0.611379 0.624289 0.660400 0.670137 0.698920 0.708266 0.731883 0.755593 0.770274 0.777293 0.794807 0.806690 0.852696 0.874316 0.882636 0.911752 0.923194 0.941364 0.946364 0.965798 0.982772 0.986474 0.995052 1.000758 1.007975 1.015743 1.028129 1.048890 1.058055 1.074745 1.083161 1.086148 1.093656 1.102076 1.112101 1.118779 1.121540 1.141485 1.158112 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85944 0.94776 0.90022 1.04315 1.11992 1.29224 0.24601 0.37170 0.50984 1.13230 0.85945 0.94672 0.90040 1.16888 0.99653 1.28945 0.41157 0.23402 0.51234 1.17432 0.81420 0.72475 0.61942 0.85653 0.92194 0.86884 0.05255 0.24608 0.11503 1.17431 0.81422 0.72376 0.61838 0.86040 0.91327 0.87885 0.05324 0.19236 0.12699 1.17424 0.81417 0.71631 0.69916 0.85527 0.93298 0.88924 0.06971 0.27797 0.15505 1.17432 0.81423 0.72474 0.61358 0.86061 0.91503 0.87413 0.04935 0.20180 0.12860 1.17425 0.81395 0.73966 0.40523 0.89261 0.88727 0.84598 -0.06514 -0.07908 0.20504 1.17431 0.81428 0.72463 0.60667 0.85615 0.91617 0.87644 0.07176 0.19671 0.11907 1.17442 0.81396 0.75776 0.39012 0.89691 0.90311 0.77190 -0.17747 -0.29260 0.14622 1.17446 0.81382 0.76971 0.36130 0.90979 0.79327 0.82311 0.00263 0.02818 0.18275 1.17446 0.81381 0.76979 0.36262 0.91586 0.80364 0.80624 -0.00286 -0.01194 0.18854 1.17427 0.81416 0.72218 0.69527 0.86904 0.92949 0.87396 0.11623 0.23414 0.11229 1.17428 0.81403 0.74056 0.57462 0.89349 0.92727 0.82911 0.18705 0.18986 0.26663 1.17426 0.81405 0.73498 0.57414 0.89168 0.91435 0.84751 0.17468 0.24514 0.28742 1.17433 0.81428 0.72717 0.60377 0.87110 0.91968 0.85324 0.09384 0.20829 0.09754 1.17426 0.81436 0.72497 0.68427 0.90106 0.91592 0.88188 0.19960 0.23270 0.16659 1.17426 0.81437 0.72524 0.68322 0.86881 0.91643 0.91496 0.13541 0.22909 0.22442 0.51293 0.25911 0.51499 0.27862 0.51366 0.30354 0.51341 0.28815 0.51270 0.29121 0.51008 0.21886 0.51332 0.29423 0.51344 0.29826 0.51416 0.29171 0.51412 0.28974 0.51309 0.28310 0.51338 0.29066 0.51175 0.23357 0.51360 0.26431 0.51426 0.27709 0.51385 0.27036 0.51136 0.27309 0.51087 0.27871 0.51091 0.27902 0.51085 0.28077 0.51069 0.27760 0.51094 0.26878 0.48367 0.15891 0.48480 0.15891 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 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 H H H H H H H H -0.422597 -0.451665 -0.393660 -0.355783 -0.584105 -0.356397 0.180221 -0.356182 0.615662 0.140985 0.179838 -0.541034 -0.596885 -0.658206 -0.363231 -0.695606 -0.686226 0.227955 0.206389 0.182803 0.198443 0.196083 0.271066 0.192449 0.188300 0.194128 0.196136 0.203809 0.195965 0.254681 0.222088 0.208656 0.215796 0.215553 0.210418 0.210078 0.208371 0.211710 0.220284 0.357421 0.356290 0.00000 -2.50598923e-02 7.21348882e-01 -4.55137285e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0637 1.8335 -0.1157 1.8382 -96.4211 -101.5040 -108.0991 -7.5179 -1.5712 -1.7274 5.5870 0.5040 -6.0910 -7.5179 -1.5712 -1.7274 -50.4555 31.6925 -16.8291 -17.9842 -1.1058 -9.6851 -8.5315 0.2826 -18.3312 12.3151 -9561.1636 -750.4665 -928.3063 37.1329 -38.2626 -30.7266 -10.6590 -21.4704 30.9418 -1661.7947 -1781.5253 -269.0413 -12.5369 19.3279 -5.3062 0 -735.4665238 7.878E-9 2.057E-5 4.1537842,0.3747317,-4.5285159,-5.5893662,-1.1681266,-1.2842945 C01 [X(C15H24O2)] -0.0250599 0.7213489 -0.0455137 @ 0.000006785 0.000033101 0.000064785 0.000026863 -0.000008189 0.000027919 -0.000059275 0.000008175 -0.000015331 0.000013168 -0.000009763 -0.000047390 0.000038177 -0.000014436 0.000012312 0.000006807 0.000001282 0.000034422 -0.000016403 -0.000058363 0.000055289 -0.000003494 -0.000004083 -0.000011664 0.000006190 -0.000035182 0.000026518 0.000014877 0.000066465 -0.000024705 -0.000047937 0.000011957 -0.000043924 -0.000006768 0.000014837 -0.000001480 -0.000038213 0.000040583 -0.000032253 0.000048768 0.000003191 -0.000000852 0.000010405 -0.000002172 -0.000007388 0.000002983 -0.000002460 0.000015439 -0.000007159 -0.000001501 -0.000012910 0.000006128 -0.000007656 0.000018149 0.000009212 -0.000009033 0.000022761 -0.000006943 0.000001788 0.000000186 -0.000001616 0.000001010 0.000010207 -0.000005442 -0.000010049 0.000016366 -0.000007034 0.000016002 0.000003625 -0.000002285 -0.000007495 0.000003089 -0.000002434 -0.000000649 -0.000002986 -0.000000102 -0.000001252 0.000003728 0.000001560 -0.000002951 0.000006758 0.000006850 -0.000002044 -0.000002606 0.000006351 0.000007354 -0.000001400 0.000012831 -0.000006212 -0.000015033 0.000000351 -0.000002687 0.000001850 -0.000002643 0.000001211 -0.000000463 -0.000002198 -0.000001714 -0.000000917 -0.000012743 -0.000005812 0.000002397 -0.000003883 -0.000015358 -0.000001294 -0.000003148 0.000001386 -0.000006037 0.000004420 -0.000006793 0.000001609 0.000003111 0.000009096 -0.000007203 0.000009463 -0.000004382 -0.000014978 0.000015240 -0.000001592 -0.000072932 -0.000020820 0.000004392 -0.000003663 212.15929999999992 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000197183 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12742.inp" -scrdir="/scratch/" chk=000197183-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197183 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000046 0.112416 0.027040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.9185205186 218 504 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867904 0.000000 3.457388 3.674466 0.000000 4.588712 4.754963 1.544339 0.000000 2.958261 2.838854 1.556277 2.582140 0.000000 5.565723 5.887962 2.578427 1.545058 3.967323 0.000000 2.466118 2.403039 2.566819 3.940026 1.519007 5.144994 0.000000 6.838509 7.104720 3.963013 2.582454 5.164575 1.546081 6.488393 0.000000 3.701618 3.756595 5.201655 6.699872 4.400033 7.699487 2.881118 9.155102 0.000000 1.408953 3.687309 3.345069 4.727812 2.571910 5.798816 1.421022 7.174991 2.446035 0.000000 3.721983 1.413854 3.511141 4.864240 2.564752 6.004985 1.417241 7.354733 2.452591 2.410812 0.000000 4.943523 5.019273 6.664940 8.182191 5.920904 9.111912 4.402241 10.595337 1.521631 3.844571 3.849506 0.000000 2.395731 4.221539 4.615539 6.068294 3.879681 7.056209 2.483462 8.485713 1.412808 1.411894 2.808126 2.549440 0.000000 4.210292 2.467154 4.737875 6.176148 3.874106 7.228225 2.479171 8.639961 1.417627 2.802926 1.413283 2.552390 2.437178 0.000000 5.636004 5.710166 7.072956 8.617152 6.642511 9.322902 5.178937 10.855476 2.561594 4.625243 4.627627 1.555278 3.399275 3.398511 0.000000 7.952307 8.313678 5.154559 3.960561 6.507102 2.576144 7.721075 1.543930 10.233456 8.324802 8.547053 11.611405 9.565257 9.761436 11.703427 0.000000 7.017093 7.098525 8.615351 10.159536 8.161403 10.844669 6.680022 12.381431 3.933725 6.073766 6.074375 2.575844 4.764185 4.761605 1.543215 13.195785 0.000000 4.138334 3.296778 1.107276 2.180771 2.173769 2.818826 2.802399 4.259763 5.128124 3.725181 3.333362 6.520962 4.798191 4.496411 6.766939 5.284975 8.296725 0.000000 2.907320 4.391050 1.109888 2.183484 2.204296 2.803708 2.798624 4.250070 5.099655 3.091518 3.905249 6.490346 4.304223 4.926801 6.786301 5.267098 8.306697 1.771138 0.000000 4.416633 5.362090 2.184514 1.111274 2.814502 2.179588 4.221825 2.807593 7.016313 4.823042 5.330932 8.511034 6.221716 6.627455 9.063075 4.246595 10.595448 3.098931 2.552626 0.000000 5.311672 4.514086 2.177628 1.109922 2.802902 2.180086 4.228729 2.813366 7.035250 5.253735 4.929536 8.530796 6.572387 6.313341 9.038542 4.252074 10.577324 2.526880 3.096439 1.776192 0.000000 2.750199 3.760845 2.194266 2.783925 1.113457 4.238961 2.179698 5.253039 4.913800 2.801316 3.384812 6.414988 4.172414 4.588514 7.261738 6.664622 8.748950 3.094579 2.598426 2.556254 3.080392 0.000000 3.993591 2.379299 2.174584 2.818319 1.103387 4.250983 2.146006 5.289425 4.871750 3.436753 2.656990 6.368288 4.613820 4.059473 7.146539 6.687086 8.642097 2.487779 3.099774 3.162522 2.585665 1.768296 0.000000 6.015619 5.671541 2.807854 2.180296 4.256081 1.110055 5.274539 2.179679 7.657146 6.031718 5.912488 9.013821 7.182565 7.081264 9.096893 2.803121 10.597269 2.593010 3.121702 3.095834 2.534106 4.775926 4.430756 0.000000 5.236510 6.362524 2.808167 2.181460 4.260356 1.110313 5.263455 2.179827 7.632212 5.654116 6.245175 8.987033 6.855828 7.355786 9.112058 2.800802 10.605999 3.146582 2.575653 2.538562 3.096616 4.454257 4.788338 1.775525 0.000000 6.718450 7.519576 4.248679 2.808255 5.279606 2.178848 6.657582 1.109401 9.382769 7.232047 7.665706 10.844701 8.589747 8.962066 11.206074 2.181670 12.734770 4.790373 4.445730 2.575687 3.134601 5.131378 5.476235 3.093703 2.534815 0.000000 7.342854 6.946689 4.249644 2.809301 5.278210 2.178575 6.667902 1.109260 9.404049 7.532043 7.398788 10.867696 8.853594 8.739454 11.193968 2.182065 12.727638 4.447148 4.783196 3.128646 2.583748 5.415304 5.169172 2.532684 3.093657 1.774674 0.000000 4.962196 5.843406 7.199718 8.690253 6.399089 9.650485 4.903324 11.114265 2.166079 4.086799 4.586917 1.107600 2.697297 3.411329 2.177594 12.149616 2.791503 7.197515 6.927670 8.896411 9.106401 6.728494 6.934529 9.655360 9.449712 11.269535 11.443327 0.000000 5.779014 5.060394 7.261768 8.749816 6.399668 9.747988 4.904409 11.205612 2.168944 4.582666 4.094211 1.108304 3.408631 2.703808 2.177839 12.268429 2.786981 7.058691 7.228513 9.111530 8.975706 6.925766 6.679512 9.606020 9.725370 11.483753 11.383895 1.778702 0.000000 2.580565 5.315020 5.369254 6.773059 4.734883 7.682724 3.457961 9.097501 2.190226 2.163214 3.902027 2.780336 1.094421 3.441103 3.498205 10.120292 4.668520 5.635121 4.881155 6.824849 7.381512 4.871277 5.559356 7.875000 7.348300 9.129707 9.559392 2.524221 3.760782 0.000000 5.308887 2.718284 5.577354 6.968488 4.747918 7.985827 3.468356 9.377408 2.181553 3.901562 2.183686 2.757496 3.434152 1.098662 3.469623 10.472752 4.633455 5.191576 5.857004 7.499574 6.990787 5.520040 4.747343 7.731045 8.187111 9.772549 9.395115 3.740409 2.503684 4.355505 0.000000 5.926795 5.220569 6.793725 8.320077 6.465624 8.962281 5.072757 10.492118 2.786062 4.799313 4.333822 2.183922 3.787113 3.164975 1.107892 11.298711 2.185204 6.328450 6.611375 8.886810 8.666124 7.224236 6.865154 8.618787 8.831324 10.940476 10.769809 3.089761 2.530832 4.141127 3.041730 0.000000 5.142404 5.985409 6.735661 8.265653 6.471707 8.865252 5.077862 10.403450 2.787058 4.335922 4.805764 2.182398 3.169055 3.789162 1.107455 11.179052 2.185618 6.490845 6.290691 8.674473 8.808600 7.042085 7.118868 8.682555 8.536847 10.724487 10.840754 2.525391 3.088959 3.070016 4.119252 1.772547 0.000000 8.863850 9.188936 6.095281 4.780676 7.361269 3.539855 8.649680 2.204541 11.238034 9.279122 9.485099 12.639547 10.555262 10.738937 12.774648 1.105639 14.274518 6.274013 6.258766 4.934247 4.941788 7.435950 7.470244 3.819913 3.817427 2.529275 2.530980 13.166338 13.279676 11.110053 11.444282 12.372371 12.259971 0.000000 8.313586 8.201019 5.314132 4.284469 6.725834 2.843870 7.849442 2.198258 10.245300 8.530758 8.523976 11.578730 9.702011 9.695911 11.568826 1.106536 13.037792 5.210968 5.485165 4.812583 4.475227 7.054318 6.839121 2.617990 3.163656 3.108314 2.547947 12.197417 12.199640 10.309914 10.322086 11.072612 11.079351 1.787220 0.000000 7.761512 8.692178 5.310846 4.281913 6.724697 2.841883 7.838034 2.197921 10.222689 8.262684 8.755443 11.553941 9.457437 9.895433 11.577345 1.106486 13.041487 5.505866 5.188839 4.469267 4.814941 6.835479 7.073526 3.164542 2.613197 2.548325 3.108331 12.030465 12.290443 9.907369 10.666047 11.236428 10.961582 1.787390 1.785499 0.000000 7.649505 7.147760 9.101556 10.637958 8.534956 11.397654 7.042676 12.920695 4.254168 6.588172 6.254528 2.839060 5.298734 4.869546 2.199151 13.788490 1.106695 8.740817 8.911313 11.100612 10.955607 9.150804 8.893834 11.117258 11.251161 13.297447 13.184721 3.153131 2.596136 5.335044 4.511996 2.554462 3.111591 14.855463 13.601992 13.708705 0.000000 7.057659 7.731090 9.058707 10.595861 8.542280 11.320210 7.049499 12.847695 4.259470 6.259523 6.596041 2.844229 4.877037 5.303446 2.199169 13.688167 1.106478 8.859823 8.674414 10.931552 11.070668 9.010107 9.095599 11.165654 11.018559 13.119059 13.243016 2.607134 3.154063 4.551978 5.307762 3.111265 2.550571 14.759771 13.605188 13.480525 1.785966 0.000000 7.646606 7.721699 9.060410 10.593728 8.773813 11.141980 7.341976 12.687505 4.754766 6.754837 6.752625 3.540290 5.512578 5.506665 2.200559 13.390886 1.105429 8.662414 8.700403 11.089661 11.046144 9.418321 9.277349 10.823089 10.857636 13.097687 13.068867 3.808538 3.802702 5.397120 5.357754 2.530415 2.535356 14.485094 13.171056 13.196439 1.787293 1.786697 0.000000 0.989540 4.833481 2.844408 3.763770 2.443437 4.794988 2.507540 5.979093 4.424302 1.983974 3.906438 5.770813 3.235721 4.680806 6.461319 7.151768 7.890298 3.713490 2.364098 3.475757 4.509757 2.033427 3.498170 5.359436 4.519565 5.796682 6.474028 5.869585 6.544800 3.552642 5.764338 6.644302 5.989085 8.019260 7.580389 7.004692 8.492857 7.989619 8.499477 0.000000 5.669089 0.988697 4.608104 5.680689 3.824088 6.744372 3.241077 7.951602 3.919413 4.393550 1.985576 4.960109 4.673549 2.510206 5.604248 9.111474 6.878745 4.115881 5.294348 6.329146 5.384688 4.727659 3.333878 6.429990 7.234373 8.422073 7.744017 5.868908 4.808641 5.757713 2.335044 5.017611 6.042454 9.985732 8.920077 9.515833 6.790118 7.587458 7.492555 5.728891 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,8,15,6,4,3,12,5,13,14,9,7,10,11,1,2/E:(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOCCCCC3CC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s1s7;s2s7;s9;s9s10;s9s11;s12;s8;s15;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s12;s12;s13;s14;s15;s15;s16;s16;s16;s17;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8896167 0.1419247 0.1391846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 9413 LenP2D= 29615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.046845222874 -735.174906596968 -0.128061374094 -735.450618467248 -0.275711870280 -735.455419729634 -0.004801262387 -735.465516521932 -0.010096792298 -735.466398981144 -0.000882459212 -735.466430184338 -0.000031203195 -735.466433864736 -0.000003680398 -735.466527359459 -0.000093494723 -735.466527604332 -0.000000244873 -735.466527597302 0.000000007030 -735.466527703036 -0.000000105734 -735.466527708115 -0.000000005079 -735.466527708313 -0.000000000198 -735.466527708337 -0.000000000025 -735.466527708391 -0.000000000054 -735.466527708 16 7.315822688941e+02 -4.027452254839e+03 1.402484937718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 402653184 MDV= 117564741 LenX= 117564741 LenY= 117516776 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= 23871 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187909. 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= 23871 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= 9.95D-15 1.00D-09 XBig12= 2.80D+02 8.77D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 8.45D+01 2.55D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.85D-01 3.94D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.93D-05 6.31D-04. 56 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 6.01D-09 5.40D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 4.29D-13 5.21D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 4.50D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 552 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.515 -7.145 152.173 -12.748 -16.719 136.798 329.036 -15.797 288.935 -27.604 -65.176 241.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356.100S 2017-10-30T18:55:02.000+01:00 -18.78993 -18.78446 -9.96265 -9.95904 -9.91050 -9.90561 -9.89994 -9.89560 -9.89371 -9.89139 -9.89082 -9.88794 -9.88787 -9.88697 -9.88534 -9.88093 -9.87801 -0.96631 -0.96211 -0.77408 -0.73296 -0.71699 -0.69777 -0.67146 -0.66402 -0.63826 -0.60639 -0.57179 -0.56030 -0.54011 -0.52417 -0.52012 -0.51104 -0.48284 -0.44866 -0.43615 -0.42630 -0.41932 -0.39709 -0.38781 -0.38334 -0.38027 -0.36609 -0.36356 -0.35200 -0.34939 -0.33856 -0.33542 -0.33130 -0.32466 -0.32250 -0.31268 -0.30512 -0.30111 -0.29899 -0.29705 -0.28532 -0.28055 -0.28026 -0.27898 -0.27247 -0.26805 -0.25327 -0.19198 -0.18496 -0.02454 -0.01467 0.02529 0.04057 0.08496 0.08900 0.09091 0.09340 0.10283 0.11255 0.11596 0.12403 0.12578 0.13632 0.13988 0.14170 0.14868 0.15431 0.15966 0.16280 0.16866 0.17238 0.17399 0.17752 0.18112 0.18284 0.18699 0.19226 0.19343 0.19760 0.20544 0.21635 0.22044 0.22833 0.23234 0.23546 0.23977 0.24702 0.25021 0.25041 0.26863 0.27055 0.27576 0.27926 0.28235 0.29123 0.30271 0.30835 0.30891 0.31648 0.32630 0.33046 0.33322 0.33866 0.35361 0.35429 0.35694 0.37037 0.38173 0.38682 0.39641 0.40163 0.40811 0.41607 0.41928 0.42405 0.43520 0.44497 0.45009 0.45555 0.45926 0.47537 0.48484 0.49272 0.50580 0.52064 0.53026 0.53715 0.55527 0.56487 0.57844 0.58967 0.61138 0.62428 0.66038 0.67013 0.69891 0.70825 0.73186 0.75558 0.77028 0.77730 0.79482 0.80668 0.85269 0.87432 0.88265 0.91174 0.92320 0.94136 0.94637 0.96580 0.98276 0.98648 0.99505 1.00076 1.00797 1.01576 1.02812 1.04889 1.05806 1.07475 1.08316 1.08615 1.09366 1.10207 1.11211 1.11877 1.12154 1.14147 1.15811 1.16687 1.17310 1.17998 1.20278 1.20916 1.25321 1.26269 1.29775 1.34234 1.36779 1.42360 1.45446 1.53145 1.70487 1.76568 22.34138 22.51199 22.52788 22.57772 22.58722 22.58994 22.62853 22.65069 22.66164 22.67222 22.68620 22.68749 22.70810 22.72000 22.80489 41.51621 41.54245 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 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 H H H H H H H H -0.422556 -0.451663 -0.393730 -0.355861 -0.584026 -0.356471 0.180251 -0.356144 0.615742 0.140768 0.179774 -0.540847 -0.596794 -0.658251 -0.363134 -0.695709 -0.686277 0.227974 0.206422 0.182835 0.198477 0.196076 0.271074 0.192479 0.188333 0.194132 0.196146 0.203760 0.195906 0.254658 0.222067 0.208628 0.215766 0.215570 0.210442 0.210107 0.208376 0.211717 0.220286 0.357409 0.356286 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 O O C C C C C C C C C C C C C C C -0.065147 -0.095376 0.040665 0.025451 -0.116876 0.024341 0.180251 0.034134 0.615742 0.140768 0.179774 -0.141181 -0.342136 -0.436184 0.061260 -0.059590 -0.045898 0.00000 3.18185010e-02 5.02649706e-01 -5.19068433e-01 2.33515339e+02 -7.14462946e+00 1.52172873e+02 -1.27476007e+01 -1.67191203e+01 1.36797757e+02 -18.8469 -5.9641 -0.0005 0.0002 0.0005 0.8231 10.3192 19.3043 24.6701 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5505 18.1884 24.6519 51.4322 66.0376 75.1699 76.5646 115.0791 117.7824 137.4455 154.3678 223.3416 228.0225 231.0751 243.2385 256.7724 274.9126 282.6577 308.9102 318.8827 334.3246 346.1139 356.8903 426.1374 454.6228 502.9315 515.7082 562.9339 579.6216 591.8966 668.4347 724.9519 727.0310 735.0155 743.0132 782.7521 786.2053 822.3298 859.5508 864.5617 874.2456 887.8006 889.6621 951.4195 977.2145 994.3679 1009.4958 1010.5061 1050.5696 1064.7492 1078.4118 1079.4829 1091.8501 1094.0125 1114.4374 1132.2755 1144.5784 1177.5051 1195.0269 1219.7220 1224.5521 1230.0647 1241.4494 1263.3075 1274.2285 1277.5891 1282.4910 1286.6215 1290.9702 1296.3792 1323.6794 1330.6777 1338.8003 1347.2466 1353.5502 1388.0431 1389.1960 1403.9661 1434.7716 1462.4982 1463.9599 1468.2649 1473.0288 1476.2260 1477.0733 1478.2452 1479.8004 1487.4006 1488.0493 1493.1410 1512.0586 1596.1932 1639.6089 2931.7925 2949.3051 2955.2316 2964.2700 2967.7783 2970.6970 2972.2810 2973.1570 2983.8050 2988.4260 3003.7898 3016.8653 3024.9641 3039.0790 3042.1901 3064.0395 3069.2486 3070.3999 3071.2128 3072.5510 3106.2286 3156.3199 3575.6741 3588.3270 2.5060 4.6362 3.9228 1.5757 2.6514 2.2525 3.7981 2.5711 2.3181 2.2346 4.5019 4.0091 3.4936 1.1290 1.0919 4.0652 2.5241 3.3322 1.6743 2.2908 2.0319 1.4007 2.5811 3.0741 4.0857 4.6027 5.0439 3.7598 4.8837 4.5960 3.8394 1.2082 2.4983 1.1090 1.0998 1.9282 1.6048 1.8482 1.3813 1.5275 1.2578 1.8846 1.8163 1.8810 4.3407 1.5262 4.1832 3.4049 2.8721 2.8500 1.3725 2.2454 1.5659 2.0485 2.4049 2.4244 1.3605 1.3461 1.6249 1.4088 1.4375 1.5822 1.3938 1.3982 1.3256 1.2081 1.1625 1.1246 1.2180 1.1132 1.7959 1.7006 2.2253 1.4922 1.6594 1.2137 1.2170 4.7757 3.5742 1.0684 1.0780 1.0824 1.0773 1.0604 1.0443 1.0430 1.0816 1.0834 1.0869 1.1018 3.5788 6.6512 7.2061 1.0703 1.0592 1.0590 1.0627 1.0612 1.0430 1.0363 1.0515 1.0604 1.0952 1.0992 1.0997 1.1008 1.1010 1.1032 1.0926 1.1006 1.1013 1.0993 1.0994 1.0911 1.0921 1.0652 1.0660 0.0002 0.0009 0.0014 0.0025 0.0068 0.0075 0.0131 0.0201 0.0189 0.0249 0.0632 0.1178 0.1070 0.0355 0.0381 0.1579 0.1124 0.1569 0.0941 0.1372 0.1338 0.0989 0.1937 0.3289 0.4975 0.6859 0.7904 0.7020 0.9667 0.9487 1.0107 0.3741 0.7780 0.3530 0.3577 0.6961 0.5844 0.7363 0.6013 0.6727 0.5664 0.8752 0.8470 1.0032 2.4423 0.8891 2.5117 2.0485 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