Gaussian 09 GINC-KIMIK2022 CBGUSER 000272010 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21166.inp" -scrdir="/scratch/" chk=000272010.chk nprocshared=4 mem=7GB #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 000272010 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 5 30 11 15 11 8 9 10 6 7 11 8 20 21 9 22 23 24 25 26 27 12 28 29 13 14 16 31 17 32 19 33 34 18 35 18 36 37 38 39 40 1.4291 0.9869 1.3637 1.4667 1.2092 1.5009 1.502 1.502 1.5368 1.5319 1.5522 1.5362 1.1054 1.1112 1.5361 1.1118 1.1079 1.1128 1.1125 1.1135 1.1111 1.5108 1.1167 1.1128 1.4035 1.4024 1.3963 1.0912 1.3983 1.0877 1.5135 1.1053 1.1045 1.3994 1.0886 1.3978 1.0885 1.0876 1.0967 1.1006 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 8 8 9 1 1 1 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 4 4 4 12 12 28 2 2 3 10 10 13 12 12 16 12 12 17 2 2 2 19 19 33 13 13 18 14 14 18 16 16 17 15 15 15 38 38 39 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 30 15 9 10 10 6 7 11 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 3 5 5 13 14 14 16 31 31 17 32 32 19 33 34 33 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 111.2292 118.266 110.2867 110.848 110.0195 111.7186 105.4941 105.9627 112.4428 108.2007 112.8614 110.4729 111.1096 109.3002 109.8349 109.3229 106.7126 111.0523 108.9479 109.8887 110.2929 109.6264 106.9422 109.2633 108.2314 112.8197 109.431 109.6067 107.4225 109.6389 112.8373 108.3228 109.2202 109.2138 107.5306 110.704 107.7853 112.8261 108.1403 110.8592 106.2727 123.4071 111.1829 125.4063 120.359 119.9244 119.6994 120.0656 119.3571 120.5735 119.9878 120.3575 119.6546 109.7608 100.6289 108.4221 113.415 112.7808 111.0536 120.1888 119.8676 119.9436 120.238 119.7855 119.9765 119.8199 120.0673 120.1128 111.4369 111.2058 111.6362 107.3774 107.7184 107.2444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 30 30 30 15 15 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 31 31 12 12 32 32 2 2 2 33 33 33 34 34 34 13 13 35 35 14 14 36 36 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 6 7 11 3 5 19 33 34 6 24 25 6 24 25 7 26 27 7 26 27 12 28 29 12 28 29 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 3 2 3 2 3 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 13 14 13 14 13 14 16 31 16 31 17 32 17 32 18 35 18 35 18 36 18 36 38 39 40 38 39 40 38 39 40 17 37 17 37 16 37 16 37 65.9359 -171.5947 -51.686 0.8967 -178.4441 77.919 -162.2763 -45.6759 -63.4084 177.5043 58.7794 174.497 55.4097 -63.3153 62.4684 -59.5061 -178.4368 -174.9494 63.0761 -55.8546 -66.694 175.2207 58.2012 171.0555 52.9702 -64.0494 66.391 -55.775 -173.2791 -52.0101 -174.1761 68.3198 -177.3401 60.4939 -57.0102 -70.791 167.5368 50.6747 51.2127 -70.4596 172.6783 173.9576 52.2853 -64.5768 -147.2144 33.4607 92.8378 -86.4871 -32.2446 148.4305 57.2915 175.632 -66.8065 -179.7966 -61.4561 56.1055 -63.0248 55.3157 172.8772 -55.6132 68.4994 -174.1577 65.2697 -170.6176 -53.2748 -177.2324 -53.1197 64.2232 -47.859 133.6573 70.0096 -108.4741 -173.8616 7.6547 -178.4232 2.2906 0.0639 -179.2223 178.2537 -1.6756 -0.24 179.8306 0.15 -179.9179 179.4273 -0.6406 0.2035 -179.8374 -179.8666 0.0925 171.3374 -68.8935 50.841 59.6742 179.4433 -60.8222 -67.6604 52.1087 171.8432 -0.1873 179.8213 179.8807 -0.1108 0.0103 -179.9983 -179.9487 0.0427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10676 LenP2D= 33976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00210 0.00510 0.00542 0.00588 0.00690 0.00785 0.00845 0.00956 0.01489 0.01613 0.02060 0.02083 0.02100 0.02104 0.02109 0.02113 0.02115 0.02120 0.02189 0.02377 0.03333 0.04157 0.04343 0.04669 0.04875 0.04973 0.05066 0.05177 0.05242 0.05539 0.05679 0.05820 0.05872 0.05939 0.06358 0.06818 0.07297 0.07711 0.07841 0.07867 0.08902 0.08953 0.08995 0.09214 0.09975 0.11685 0.12254 0.12835 0.13371 0.13769 0.14928 0.15283 0.15755 0.15960 0.15988 0.16000 0.16001 0.16005 0.16037 0.16084 0.16213 0.18594 0.19978 0.21932 0.22001 0.22122 0.22684 0.23317 0.24175 0.24216 0.26083 0.26527 0.26964 0.27472 0.27693 0.28140 0.29004 0.31073 0.31312 0.31583 0.31884 0.32028 0.32154 0.32251 0.32327 0.32382 0.32482 0.32522 0.32598 0.32720 0.32873 0.33115 0.33159 0.33376 0.33636 0.34046 0.34106 0.34687 0.34984 0.35016 0.35087 0.35231 0.37054 0.40460 0.41658 0.41675 0.45104 0.45756 0.45840 0.47633 0.49985 0.51726 0.90072 RFO step: Lambda=-3.43958002D-08. 1 2 0.00028826 0.00000006 0.00000015 0.00000014 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 D104 D105 D106 D107 2.77902 1.88577 2.60537 2.83841 2.38153 2.81053 2.80847 2.80062 2.93769 2.93342 2.90335 2.90763 2.08942 2.08754 2.90960 2.08711 2.08899 2.08720 2.11186 2.11195 2.09093 2.88476 2.09641 2.11733 2.67991 2.67670 2.66844 2.07078 2.67273 2.07419 2.89132 2.08101 2.08597 2.67499 2.07185 2.67148 2.07142 2.07118 2.08958 2.08392 2.08531 1.86956 2.04068 1.93513 1.95679 1.95542 1.90231 1.89512 1.88000 1.91027 1.93000 1.94516 1.92338 1.90610 1.90391 1.91437 1.91538 1.90048 1.92439 1.90245 1.90546 1.91467 1.91531 1.90132 1.93298 1.89328 1.93877 1.91064 1.90228 1.88514 1.93220 1.94752 1.89283 1.89979 1.90632 1.88422 1.97551 1.86653 1.95590 1.89943 1.90515 1.85639 2.16590 1.97275 2.14453 2.10334 2.10497 2.07413 2.10440 2.06453 2.11417 2.10730 2.08538 2.09050 1.92824 1.80221 1.89055 1.96091 1.94785 1.92771 2.09896 2.09180 2.09243 2.09567 2.09234 2.09516 2.08587 2.09918 2.09812 1.91222 1.93523 1.93638 1.88686 1.88836 1.90351 2.04283 -2.16061 -0.05185 0.02982 -3.10901 1.48778 -2.69514 -0.65069 -1.05256 3.13341 1.06400 3.03071 0.93349 -1.13592 1.05191 -1.06691 -3.14011 -3.03060 1.13377 -0.93943 -1.21545 2.97616 0.94834 2.87890 0.78733 -1.24049 1.11056 -0.99346 -3.06873 -0.95972 -3.06374 1.14417 -3.10912 1.07004 -1.00523 -1.11464 3.06582 0.99077 0.96009 -1.14262 3.06551 3.10050 0.99778 -1.07727 -3.10016 0.04416 1.10596 -2.03291 -1.02308 2.12124 1.00796 3.09478 -1.12999 3.10700 -1.08936 0.96905 -1.08903 0.99779 3.05620 -1.00887 1.13786 -3.09193 1.08649 -3.04996 -0.99657 -3.10838 -0.96164 1.09175 -0.67966 2.50396 1.39299 -1.70658 -2.87095 0.31266 -3.09474 0.06064 0.00556 -3.12224 3.09134 -0.05292 -0.00892 3.13000 0.00138 -3.14106 3.12878 -0.01365 0.00534 3.14071 -3.13357 0.00180 3.05457 -1.14733 0.97069 1.05220 3.13349 -1.03167 -1.12405 0.95724 3.07527 -0.00505 3.14126 3.13739 0.00051 0.00171 3.13860 -3.13365 0.00323 -0.00007 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00012 -0.00021 -0.00007 -0.00017 -0.00003 -0.00013 0.00000 0.00001 0.00003 -0.00007 -0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00009 0.00008 0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00005 -0.00027 -0.00026 -0.00027 -0.00026 -0.00024 -0.00022 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00019 0.00016 0.00022 0.00011 0.00008 0.00014 0.00012 0.00009 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00016 0.00000 -0.00013 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00019 -0.00010 0.00006 0.00000 0.00001 -0.00003 0.00007 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00005 0.00001 0.00004 0.00002 0.00016 -0.00019 0.00004 -0.00012 0.00009 -0.00001 -0.00003 -0.00007 0.00002 0.00003 0.00006 0.00002 0.00001 0.00013 -0.00007 -0.00006 -0.00002 0.00003 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00013 0.00003 -0.00016 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00010 0.00007 0.00001 0.00006 0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00003 -0.00005 0.00005 -0.00003 -0.00019 -0.00003 0.00006 -0.00037 0.00007 0.00010 0.00016 0.00015 0.00003 -0.00002 0.00001 -0.00006 -0.00011 -0.00008 -0.00006 -0.00001 -0.00006 0.00002 0.00007 0.00002 0.00020 0.00019 0.00015 0.00010 0.00009 0.00005 0.00031 0.00031 0.00029 0.00008 0.00007 0.00006 0.00002 0.00002 0.00000 -0.00022 -0.00015 -0.00020 -0.00008 -0.00001 -0.00006 -0.00015 -0.00007 -0.00013 -0.00004 0.00039 0.00012 0.00055 0.00009 0.00052 -0.00009 -0.00008 -0.00005 -0.00012 -0.00011 -0.00008 -0.00001 0.00000 0.00003 0.00006 0.00006 0.00003 0.00004 0.00004 0.00001 -0.00007 -0.00007 -0.00010 -0.00028 -0.00027 -0.00026 -0.00025 -0.00025 -0.00024 0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00037 0.00031 0.00026 0.00030 0.00025 0.00020 0.00032 0.00026 0.00021 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00001 2.77886 1.88577 2.60523 2.83848 2.38150 2.81050 2.80844 2.80060 2.93788 2.93332 2.90341 2.90763 2.08943 2.08751 2.90967 2.08710 2.08900 2.08718 2.11188 2.11196 2.09091 2.88478 2.09639 2.11734 2.67993 2.67668 2.66843 2.07078 2.67275 2.07419 2.89125 2.08101 2.08597 2.67501 2.07185 2.67147 2.07142 2.07119 2.08957 2.08395 2.08532 1.86956 2.04070 1.93518 1.95680 1.95545 1.90233 1.89528 1.87981 1.91031 1.92989 1.94525 1.92336 1.90607 1.90384 1.91439 1.91541 1.90054 1.92442 1.90246 1.90559 1.91459 1.91525 1.90129 1.93301 1.89325 1.93873 1.91068 1.90227 1.88515 1.93223 1.94754 1.89286 1.89973 1.90630 1.88423 1.97553 1.86654 1.95589 1.89941 1.90511 1.85642 2.16603 1.97278 2.14438 2.10329 2.10502 2.07413 2.10441 2.06450 2.11419 2.10730 2.08539 2.09049 1.92814 1.80229 1.89056 1.96097 1.94786 1.92765 2.09895 2.09182 2.09242 2.09567 2.09234 2.09516 2.08588 2.09917 2.09812 1.91227 1.93519 1.93641 1.88681 1.88841 1.90347 2.04264 -2.16065 -0.05179 0.02945 -3.10894 1.48788 -2.69497 -0.65055 -1.05252 3.13339 1.06401 3.03065 0.93338 -1.13600 1.05185 -1.06692 -3.14017 -3.03057 1.13384 -0.93941 -1.21526 2.97635 0.94849 2.87900 0.78742 -1.24044 1.11087 -0.99316 -3.06844 -0.95964 -3.06367 1.14423 -3.10910 1.07006 -1.00523 -1.11486 3.06568 0.99057 0.96002 -1.14263 3.06545 3.10035 0.99771 -1.07740 -3.10020 0.04455 1.10607 -2.03236 -1.02299 2.12176 1.00787 3.09470 -1.13004 3.10689 -1.08946 0.96898 -1.08904 0.99780 3.05623 -1.00881 1.13793 -3.09190 1.08653 -3.04992 -0.99656 -3.10845 -0.96171 1.09165 -0.67994 2.50369 1.39273 -1.70683 -2.87120 0.31243 -3.09472 0.06069 0.00557 -3.12220 3.09133 -0.05293 -0.00892 3.13001 0.00137 -3.14106 3.12875 -0.01368 0.00531 3.14071 -3.13360 0.00180 3.05493 -1.14702 0.97096 1.05251 3.13374 -1.03147 -1.12373 0.95751 3.07548 -0.00506 3.14124 3.13737 0.00049 0.00175 3.13863 -3.13364 0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.001874 0.000288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004208e-08 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 5 30 11 15 11 8 9 10 6 7 11 8 20 21 9 22 23 24 25 26 27 12 28 29 13 14 16 31 17 32 19 33 34 18 35 18 36 37 38 39 40 1.4706 0.9979 1.3787 1.502 1.2603 1.4873 1.4862 1.482 1.5546 1.5523 1.5364 1.5386 1.1057 1.1047 1.5397 1.1045 1.1054 1.1045 1.1176 1.1176 1.1065 1.5265 1.1094 1.1204 1.4181 1.4164 1.4121 1.0958 1.4143 1.0976 1.53 1.1012 1.1038 1.4155 1.0964 1.4137 1.0961 1.096 1.1058 1.1028 1.1035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 8 8 9 1 1 1 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 4 4 4 12 12 28 2 2 3 10 10 13 12 12 16 12 12 17 2 2 2 19 19 33 13 13 18 14 14 18 16 16 17 15 15 15 38 38 39 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 30 15 9 10 10 6 7 11 7 11 11 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 3 5 5 13 14 14 16 31 31 17 32 32 19 33 34 33 34 34 18 35 35 18 36 36 17 37 37 38 39 40 39 40 40 107.118 116.9223 110.8749 112.1157 112.0371 108.9942 108.5823 107.7159 109.4505 110.5811 111.4494 110.2013 109.2113 109.0863 109.6851 109.7432 108.8893 110.2596 109.0022 109.175 109.7024 109.7392 108.9374 110.7516 108.4769 111.0831 109.4715 108.9926 108.0105 110.7068 111.5847 108.4513 108.8502 109.2242 107.9577 113.1884 106.9444 112.0649 108.829 109.1571 106.3632 124.0969 113.0303 122.8726 120.5123 120.6059 118.839 120.5734 118.2889 121.1328 120.7396 119.4835 119.7767 110.4798 103.2593 108.3205 112.352 111.6034 110.4494 120.2614 119.8513 119.8873 120.073 119.8825 120.0436 119.5116 120.2742 120.2136 109.5622 110.8803 110.9467 108.1092 108.1953 109.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 30 30 30 15 15 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 31 31 12 12 32 32 2 2 2 33 33 33 34 34 34 13 13 35 35 14 14 36 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 5 5 5 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 6 7 11 3 5 19 33 34 6 24 25 6 24 25 7 26 27 7 26 27 12 28 29 12 28 29 8 20 21 8 20 21 8 20 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55.6167 60.2867 179.5358 -59.1103 -64.4031 54.846 176.1999 -0.2891 179.9811 179.7593 0.0294 0.0982 179.8283 -179.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.519415 0.000000 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7.529740 8.344107 8.523253 5.746385 4.332230 3.822834 1.798412 0.000000 3.973611 5.030024 5.631140 2.114967 3.495617 2.172633 3.925151 1.104499 3.396617 2.647277 4.704530 2.674151 2.963794 3.481204 6.400296 3.921681 4.331344 4.520559 6.567838 2.521753 2.487924 4.152069 4.961327 0.000000 2.640987 4.997565 4.914411 2.157931 2.806976 2.176140 3.341981 1.117551 2.731436 2.784774 4.223897 3.584762 4.321097 4.281077 6.409579 5.465027 5.437930 5.950184 6.758271 2.475815 3.092748 4.026597 4.138262 1.797811 0.000000 2.637273 4.981775 4.947801 2.163280 2.809327 3.349075 2.175227 2.740103 1.117595 2.788861 4.232765 4.260896 5.024161 5.212024 6.417702 6.411828 6.563465 7.080173 7.291390 4.145129 4.034609 3.091472 2.472573 3.739974 2.546498 0.000000 3.968064 4.999148 5.677295 2.115160 3.494645 3.925860 2.171827 3.398437 1.106471 2.647725 4.714201 3.985748 4.427031 5.167908 6.409521 5.824282 6.408594 6.688995 7.448402 4.962230 4.153737 2.484833 2.521597 4.215015 3.734643 1.798836 0.000000 5.241077 6.510309 7.292668 2.094143 4.860579 4.582903 3.983692 3.391689 2.558140 1.109372 6.267894 2.157359 2.987549 3.118533 7.984399 4.260995 4.355875 4.820515 8.762197 5.499833 4.772314 4.177355 4.635293 3.690507 3.717604 2.949193 2.258722 0.000000 4.625043 6.693831 7.019933 2.167800 4.636222 4.182710 4.272413 2.715508 2.846475 1.120443 6.160029 2.169865 3.455331 2.644088 8.193182 4.620857 4.052686 4.864132 8.776449 4.833746 4.702180 4.783644 4.966927 2.946631 2.568840 2.718703 3.157745 1.785066 0.000000 0.997906 3.661235 2.063083 4.500581 2.005584 3.082080 3.120656 3.847532 3.878473 5.688941 2.290148 6.789229 7.225442 7.717763 4.629786 8.457935 8.886939 9.222669 5.173502 3.056528 3.950265 3.980724 3.123514 4.788173 3.522328 3.558900 4.831949 6.226120 5.610759 0.000000 5.906988 5.643329 7.143400 2.639912 4.916686 3.994982 4.449632 3.327827 3.844374 2.735899 5.932377 2.164459 1.095807 3.425309 6.938315 2.189702 3.919157 3.451806 7.389524 4.816968 3.511437 4.036438 5.454990 3.011288 4.303481 4.733133 3.928027 3.039487 3.787525 6.766804 0.000000 6.739754 8.545551 9.041684 4.056680 6.680800 5.824711 6.465421 4.306679 5.112882 2.757906 8.146416 2.177488 3.435579 1.097613 10.010133 3.917316 2.178772 3.442768 10.379223 6.276094 6.164665 6.792518 7.269835 3.888518 4.255660 5.104071 5.313834 3.282861 2.389422 7.692436 4.329438 0.000000 5.656193 2.056090 3.767410 6.429418 4.464536 4.951709 4.695156 6.320261 6.129394 7.865806 3.270455 8.441575 7.900087 9.771844 1.101221 8.810908 10.527175 10.097307 2.198899 5.272092 4.372119 4.068290 4.853084 6.850825 7.017862 6.839443 6.540321 8.122710 8.554694 5.511964 6.912385 10.330968 0.000000 4.880296 2.125295 2.465473 6.655618 4.073320 4.912238 4.615213 6.353123 6.135524 8.133260 2.583851 8.918307 8.639270 10.182815 1.103847 9.677854 11.082978 10.858133 2.191592 5.039786 4.717768 4.396149 4.533787 7.042492 6.788720 6.576994 6.698250 8.458285 8.617030 4.450290 7.745878 10.576935 1.811233 0.000000 8.145008 7.637031 9.247562 4.998069 7.174933 5.979496 6.917748 5.321214 6.324010 4.732267 8.063908 3.448894 2.176510 3.916095 8.751636 1.096376 3.438354 2.180018 8.897767 6.523137 5.390529 6.447426 7.950652 4.572321 6.213097 7.126151 6.401842 5.070594 5.586483 8.966962 2.524422 5.013677 8.654289 9.693158 0.000000 8.755854 9.972763 10.774168 5.862952 8.473786 7.323351 8.350803 5.973363 7.156658 4.734226 9.802147 3.450499 3.919687 2.178700 11.341502 3.439484 1.096146 2.179837 11.501864 7.657365 7.395686 8.446754 9.281730 5.185039 6.166895 7.364559 7.325625 5.210488 4.734812 9.672892 5.015223 2.505571 11.569943 12.073233 4.346891 0.000000 9.343598 9.604662 10.869922 6.224641 8.682362 7.393891 8.538934 6.378013 7.634316 5.468412 9.776429 3.942784 3.445759 3.444376 10.815542 2.183882 2.181560 1.096023 10.869886 7.768176 7.094383 8.318467 9.565804 5.465276 6.957581 8.170652 7.757145 5.891860 5.939550 10.216490 4.360993 4.348977 10.866808 11.703975 2.514413 2.514030 0.000000 6.497880 3.445436 4.166249 7.867462 5.580033 5.774678 6.396877 7.296227 7.782186 9.315218 4.198120 9.746015 9.218827 10.931833 2.167167 9.970075 11.578155 11.138517 1.105758 5.591754 5.320939 6.012386 6.647282 7.657731 7.859405 8.329614 8.436830 9.809707 9.871709 6.102261 8.369348 11.470667 2.539477 2.556499 9.786655 12.543115 11.814198 0.000000 5.052790 2.800996 2.886137 6.791481 4.334854 4.471304 5.466060 5.999932 6.749564 8.221604 3.044269 8.713214 8.385705 9.807241 2.181690 9.212480 10.528694 10.259976 1.102763 4.087579 4.276904 5.340407 5.795041 6.391068 6.410817 7.143858 7.566247 8.835707 8.632096 4.618266 7.658005 10.238330 3.111571 2.514689 9.201598 11.436919 10.994508 1.787968 0.000000 5.758489 2.721553 4.024301 6.521141 4.658175 4.454305 5.499574 5.906118 6.703688 7.907506 3.608000 8.172299 7.573348 9.324126 2.183081 8.248518 9.886145 9.398750 1.103497 4.302817 3.833628 5.045934 6.022530 6.116386 6.593034 7.343482 7.393121 8.471784 8.517161 5.605010 6.769830 9.927008 2.552009 3.107947 8.055995 10.846852 10.047223 1.789536 1.796853 0.000000 0.7690537 0.1572624 0.1418398 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10609 LenP2D= 33712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.100176673168 -863.139981701193 -0.039805028024 -863.381394756926 -0.241413055734 -863.235136438965 0.146258317961 -863.469810479946 -0.234674040981 -863.481081931641 -0.011271451695 -863.481586706691 -0.000504775050 -863.481644989386 -0.000058282694 -863.481647770771 -0.000002781386 -863.481624116031 0.000023654740 -863.481624251412 -0.000000135381 -863.481624453713 -0.000000202301 -863.481624640647 -0.000000186934 -863.481624649615 -0.000000008968 -863.481624650723 -0.000000001108 -863.481624650899 -0.000000000176 -863.481624650928 -0.000000000029 -863.481624651 17 8.598661906097e+02 -4.910072528948e+03 1.738938231000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64642697e-02 6.45191195e-01 -1.49948865e-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 8 8 8 7 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 0.002716747 -0.028309583 0.009498408 0.011685332 0.001332771 -0.014310063 -0.041833798 -0.009625206 0.055031440 0.002416913 -0.016602018 0.001960138 -0.015788744 0.011640082 -0.003073354 0.007731296 0.009555801 -0.000449433 0.001287993 0.006719145 -0.011452155 0.004878274 0.008886119 -0.003949228 0.001674381 0.006975540 -0.002739555 -0.006897051 0.006484288 -0.008823533 0.044426510 -0.000086084 -0.043604432 -0.004359606 -0.011329662 -0.001099088 -0.005979375 0.003187546 -0.005480488 0.000757087 -0.002630936 0.000797258 -0.003852406 0.000925880 -0.009682060 -0.000727497 0.009167698 -0.002830898 0.008731568 -0.003180435 0.006339539 0.007623895 0.006258255 0.003349612 -0.000934328 0.006363799 0.008919418 -0.002315650 -0.002114078 0.001377700 0.001071805 -0.003275903 -0.000355491 0.002119144 -0.004821104 0.003827357 0.000172667 0.000582818 0.003343464 -0.003539437 -0.002728590 -0.002678209 0.000061976 -0.004039149 -0.001466443 0.001794362 -0.000643345 0.002716192 0.000003884 0.000836072 0.002917233 -0.004137169 0.000245523 0.003627506 -0.000397169 -0.001675537 0.002979352 -0.002671145 0.003030608 0.002873994 -0.002772192 -0.000329809 -0.001189504 -0.000963930 -0.006039947 0.001266484 -0.006210466 0.003154026 0.003081645 -0.001749958 0.002132111 -0.000148550 0.000038182 0.005046899 -0.001498089 0.004026449 -0.001397473 0.003239443 0.004140202 0.003565994 0.001876659 -0.004718514 0.003089146 -0.001855883 -0.001053944 -0.001865715 0.001323199 0.003543713 0.001514451 -0.003659588 0.055031440 0.010253590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.494367052209 -863.494428655068 -0.000061602858 -863.494408374122 0.000020280946 -863.494404136177 0.000004237944 -863.494409037647 -0.000004901470 -863.494409101169 -0.000000063521 -863.494409142537 -0.000000041369 -863.494409145115 -0.000000002578 -863.494409145307 -0.000000000192 -863.494409145320 -0.000000000013 -863.494409145 10 8.592046321260e+02 -4.879332478706e+03 1.723937357426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13234 0.85944 0.94057 0.93153 1.10810 1.10325 1.23045 0.34166 0.38887 0.44718 1.13240 0.85927 0.95107 0.89666 1.14763 1.06590 1.20399 0.35616 0.24102 0.40183 1.13253 0.85918 0.97301 0.86639 1.11835 1.19832 1.05998 0.27676 0.41684 0.36198 1.15942 0.83084 0.83165 0.76243 0.89175 1.12966 0.98423 0.06099 0.31936 0.11747 1.17446 0.81384 0.74069 0.52716 0.87821 0.76927 0.86469 -0.00393 -0.00829 0.03757 1.17428 0.81414 0.72576 0.63696 0.85542 0.89613 0.91639 0.06250 0.17361 0.20390 1.17428 0.81413 0.72514 0.64085 0.88642 0.92443 0.85827 0.10528 0.19449 0.12587 1.17431 0.81418 0.72941 0.64715 0.89617 0.93213 0.80933 0.08734 0.19843 0.08367 1.17432 0.81419 0.73028 0.63969 0.84111 0.87872 0.91379 0.04955 0.15510 0.17733 1.17431 0.81412 0.72961 0.67908 0.80814 0.88973 0.94675 0.04460 0.15878 0.23691 1.17464 0.81374 0.80344 0.27784 0.90875 0.78836 0.73833 0.08269 0.10141 0.14800 1.17442 0.81396 0.75722 0.40119 0.87708 0.89975 0.79921 -0.07263 -0.18125 0.08232 1.17439 0.81401 0.75150 0.55807 0.90683 0.90278 0.80290 0.16690 0.06154 0.23937 1.17439 0.81406 0.75099 0.55619 0.88396 0.92057 0.80731 0.10873 0.21728 0.21549 1.17446 0.81417 0.75228 0.61022 0.76374 0.86285 0.94330 0.10451 0.09174 0.13726 1.17442 0.81414 0.75471 0.52439 0.87992 0.92452 0.79834 0.01053 0.16252 0.18616 1.17442 0.81415 0.75529 0.51922 0.89449 0.90290 0.80487 0.15432 -0.01735 0.21928 1.17442 0.81417 0.75481 0.53347 0.89178 0.90976 0.80056 0.12331 0.06726 0.17745 1.17422 0.81440 0.72773 0.67604 0.93003 0.90224 0.88807 0.21690 0.17458 0.15842 0.51195 0.28168 0.51016 0.25940 0.51017 0.26071 0.51197 0.28193 0.51536 0.25660 0.50910 0.27281 0.50915 0.28014 0.51649 0.27775 0.51260 0.26702 0.51144 0.29356 0.47143 0.16325 0.51225 0.22312 0.51633 0.25140 0.51560 0.25727 0.51031 0.25200 0.51652 0.26086 0.51643 0.26027 0.51619 0.25810 0.50656 0.27164 0.50822 0.24132 0.50820 0.26105 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 O O O N 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 -0.483375 -0.255923 -0.263341 -0.087787 0.206326 -0.459096 -0.449155 -0.372121 -0.374063 -0.482029 0.162809 0.448720 -0.378292 -0.448961 -0.254526 -0.229650 -0.221579 -0.246989 -0.662632 0.206369 0.230441 0.229115 0.206101 0.228047 0.218090 0.210707 0.205757 0.220378 0.195004 0.365318 0.264629 0.232270 0.227122 0.237689 0.222616 0.223295 0.225713 0.221794 0.250456 0.230752 0.00000 -4.19423650e-01 8.80023943e-01 -3.77328079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0661 2.2368 -0.9591 2.6570 -106.6284 -106.1974 -113.2918 -12.3597 8.5211 0.7942 2.0775 2.5084 -4.5859 -12.3597 8.5211 0.7942 -4.7743 8.3675 13.5924 -6.7429 57.0283 6.7285 -11.6586 -9.4230 -3.6279 -2.4828 -7728.9576 -1463.2596 -546.2715 13.6163 303.0454 179.8031 -31.2109 -44.5723 -12.6824 -1362.7872 -1446.9300 -333.2643 -50.0819 -5.0082 60.6079 0 -863.4944091 8.509E-9 1.814E-5 1.5445579,1.8649658,-3.4095237,-9.1891257,6.3352519,0.5904662 C01 [X(C15H21N1O3)] -0.4194237 0.8800239 -0.3773281 @ -0.000019503 0.000072258 -0.000016505 0.000029570 -0.000048929 0.000047100 0.000023652 -0.000010074 0.000022916 0.000002282 -0.000014834 0.000006082 0.000010157 -0.000093373 -0.000008559 0.000030341 0.000035347 0.000024458 -0.000036517 0.000019721 0.000022758 0.000003261 0.000019294 -0.000001729 0.000025223 0.000001077 -0.000012415 -0.000012297 0.000004292 -0.000018680 -0.000040690 0.000044901 -0.000066702 0.000011034 -0.000014965 0.000012407 0.000006244 0.000010128 -0.000002723 -0.000008936 0.000003454 -0.000006637 -0.000012962 0.000020354 0.000009345 -0.000008414 -0.000001242 -0.000005067 0.000004501 0.000006647 0.000001420 0.000002618 -0.000009884 0.000002675 0.000004485 -0.000001027 -0.000015454 -0.000002556 -0.000002476 0.000005012 -0.000003707 -0.000012424 -0.000000348 0.000002832 -0.000004321 0.000001652 0.000005607 -0.000005962 -0.000010836 0.000000478 -0.000005384 -0.000005702 0.000000283 -0.000007095 -0.000000487 -0.000006953 -0.000001704 0.000004128 -0.000006287 0.000002909 0.000004317 -0.000001139 0.000004265 0.000005698 0.000000787 -0.000001545 0.000006850 0.000000448 0.000000404 -0.000002857 -0.000003306 -0.000003751 -0.000000072 -0.000000124 -0.000003765 0.000000870 -0.000005544 -0.000001197 -0.000001915 -0.000003712 0.000002529 -0.000005019 0.000001961 0.000000301 -0.000000093 0.000000888 -0.000001934 0.000000279 0.000002502 0.000000300 -0.000001253 -0.000001730 -0.000002577 0.000002094 0.000001227 -0.000001801 0.000002016 0.000003993 0.000002083 0.000000978 242.16539999999986 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000272010 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22010.inp" -scrdir="/scratch/" chk=000272010-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 000272010 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000167 0.000045 0.073515 0.018914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.6960839282 232 540 232 71 71 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 40 40 40 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 0 242.16539999999986 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672999 0.000000 2.690335 2.331763 0.000000 3.543542 4.649672 5.401007 0.000000 1.470595 2.432833 2.459795 2.944494 0.000000 2.463218 2.991402 3.502515 2.490187 1.554557 0.000000 2.455033 2.962379 3.546947 2.489492 1.552299 2.536414 0.000000 2.968465 4.388335 4.816226 1.487267 2.536935 1.538649 2.928605 0.000000 2.962932 4.370432 4.848704 1.486176 2.536836 2.929670 1.539696 2.448652 0.000000 4.695738 6.127172 6.810340 1.482024 4.354162 3.819966 3.819023 2.463331 2.461286 0.000000 2.428621 1.378700 1.260250 4.350688 1.536389 2.540933 2.552326 3.898893 3.907289 5.808188 0.000000 5.827287 6.819870 7.745966 2.511650 5.333104 4.414170 4.973660 3.083471 3.817566 1.526546 6.682938 0.000000 6.322014 6.517197 7.822815 2.961261 5.520272 4.477925 5.154232 3.506909 4.310874 2.557300 6.663421 1.418146 0.000000 6.762892 8.095613 8.850055 3.745274 6.469884 5.482965 6.231490 4.051185 4.986997 2.557035 7.861778 1.416447 2.440344 0.000000 4.884348 1.502023 2.781259 6.144387 3.827891 4.367242 4.377684 5.829581 5.838261 7.618497 2.456046 8.253742 7.847826 9.527500 0.000000 7.584897 7.570178 8.970891 4.341363 6.763257 5.577580 6.502192 4.682030 5.718295 3.857274 7.816037 2.458095 1.412075 2.819728 8.805349 0.000000 7.960691 8.970405 9.884695 4.913922 7.563223 6.417872 7.389733 5.107413 6.247545 3.860163 8.865065 2.460624 2.823561 1.414347 10.335944 2.444133 0.000000 8.328012 8.741797 9.943494 5.158479 7.695262 6.463082 7.510205 5.375448 6.558451 4.372475 8.849190 2.846762 2.452009 2.450049 10.014050 1.415544 1.413686 0.000000 5.490989 2.491014 3.351741 6.792172 4.528961 4.669151 5.408335 6.191801 6.748624 8.237620 3.218286 8.684092 8.212667 9.860856 1.530018 9.011279 10.540993 10.156725 0.000000 2.680409 3.372634 3.443481 3.443289 2.184108 1.105673 3.494347 2.176255 3.917852 4.629868 2.785868 5.089701 5.180101 5.986105 4.529921 6.133748 6.833613 6.903182 4.506772 0.000000 3.413531 2.652733 3.876076 2.760968 2.181751 1.104678 2.808134 2.176258 3.343026 4.098426 2.753284 4.459486 4.172210 5.637112 3.969300 5.173581 6.419209 6.224989 4.240180 1.798240 0.000000 3.406382 2.617898 3.917140 2.758496 2.178511 2.805501 1.104454 3.339601 2.176486 4.096081 2.763242 5.030945 4.912975 6.390469 3.980798 6.189721 7.421561 7.340264 5.068130 3.820779 2.625029 0.000000 2.668611 3.327368 3.520047 3.442817 2.181488 3.494384 1.105446 3.917287 2.177699 4.629155 2.803032 5.905944 6.161064 7.128658 4.545775 7.529740 8.344106 8.523254 5.746385 4.332230 3.822834 1.798413 0.000000 3.973611 5.030024 5.631139 2.114968 3.495616 2.172632 3.925151 1.104499 3.396618 2.647277 4.704529 2.674153 2.963794 3.481205 6.400295 3.921681 4.331344 4.520560 6.567838 2.521753 2.487924 4.152069 4.961327 0.000000 2.640987 4.997566 4.914411 2.157932 2.806976 2.176140 3.341982 1.117551 2.731437 2.784775 4.223897 3.584763 4.321097 4.281078 6.409579 5.465027 5.437930 5.950184 6.758271 2.475816 3.092748 4.026598 4.138261 1.797812 0.000000 2.637273 4.981776 4.947801 2.163280 2.809326 3.349075 2.175228 2.740103 1.117595 2.788861 4.232765 4.260896 5.024161 5.212024 6.417703 6.411828 6.563465 7.080174 7.291390 4.145130 4.034609 3.091473 2.472573 3.739975 2.546498 0.000000 3.968063 4.999148 5.677295 2.115160 3.494644 3.925860 2.171827 3.398436 1.106471 2.647726 4.714201 3.985748 4.427032 5.167909 6.409520 5.824282 6.408594 6.688996 7.448402 4.962230 4.153737 2.484833 2.521596 4.215015 3.734644 1.798836 0.000000 5.241077 6.510309 7.292667 2.094143 4.860578 4.582903 3.983692 3.391688 2.558139 1.109372 6.267894 2.157358 2.987548 3.118533 7.984399 4.260995 4.355875 4.820515 8.762197 5.499833 4.772313 4.177354 4.635293 3.690507 3.717604 2.949193 2.258722 0.000000 4.625042 6.693831 7.019933 2.167801 4.636221 4.182710 4.272413 2.715508 2.846474 1.120443 6.160029 2.169865 3.455331 2.644089 8.193182 4.620858 4.052687 4.864133 8.776449 4.833746 4.702180 4.783644 4.966926 2.946632 2.568840 2.718702 3.157745 1.785067 0.000000 0.997905 3.661235 2.063083 4.500581 2.005583 3.082080 3.120655 3.847532 3.878473 5.688941 2.290148 6.789229 7.225442 7.717763 4.629785 8.457935 8.886938 9.222669 5.173501 3.056528 3.950264 3.980724 3.123514 4.788172 3.522327 3.558900 4.831948 6.226119 5.610758 0.000000 5.906988 5.643329 7.143399 2.639912 4.916686 3.994982 4.449632 3.327827 3.844373 2.735899 5.932377 2.164459 1.095807 3.425309 6.938315 2.189702 3.919158 3.451806 7.389525 4.816969 3.511437 4.036437 5.454989 3.011289 4.303481 4.733133 3.928027 3.039486 3.787525 6.766804 0.000000 6.739754 8.545551 9.041684 4.056680 6.680799 5.824711 6.465422 4.306679 5.112882 2.757906 8.146416 2.177488 3.435579 1.097613 10.010133 3.917315 2.178772 3.442768 10.379223 6.276094 6.164665 6.792518 7.269834 3.888519 4.255660 5.104071 5.313835 3.282862 2.389423 7.692435 4.329438 0.000000 5.656192 2.056089 3.767409 6.429418 4.464537 4.951709 4.695156 6.320261 6.129395 7.865807 3.270455 8.441576 7.900087 9.771845 1.101221 8.810909 10.527175 10.097308 2.198899 5.272092 4.372119 4.068290 4.853084 6.850824 7.017862 6.839444 6.540320 8.122709 8.554694 5.511963 6.912386 10.330968 0.000000 4.880296 2.125295 2.465473 6.655617 4.073320 4.912238 4.615212 6.353123 6.135524 8.133260 2.583851 8.918307 8.639270 10.182815 1.103847 9.677854 11.082978 10.858134 2.191592 5.039785 4.717768 4.396149 4.533788 7.042492 6.788721 6.576994 6.698250 8.458284 8.617029 4.450290 7.745878 10.576935 1.811232 0.000000 8.145008 7.637031 9.247561 4.998068 7.174932 5.979496 6.917748 5.321214 6.324010 4.732266 8.063907 3.448894 2.176510 3.916095 8.751636 1.096376 3.438355 2.180019 8.897767 6.523136 5.390528 6.447425 7.950652 4.572321 6.213098 7.126150 6.401842 5.070594 5.586483 8.966961 2.524422 5.013677 8.654289 9.693157 0.000000 8.755854 9.972764 10.774167 5.862953 8.473785 7.323351 8.350803 5.973363 7.156658 4.734226 9.802147 3.450499 3.919687 2.178700 11.341502 3.439484 1.096146 2.179838 11.501865 7.657365 7.395687 8.446754 9.281730 5.185039 6.166896 7.364559 7.325625 5.210488 4.734813 9.672892 5.015223 2.505571 11.569943 12.073233 4.346892 0.000000 9.343598 9.604662 10.869922 6.224641 8.682361 7.393891 8.538934 6.378013 7.634315 5.468412 9.776429 3.942784 3.445759 3.444376 10.815541 2.183882 2.181560 1.096023 10.869886 7.768176 7.094382 8.318467 9.565803 5.465276 6.957581 8.170652 7.757145 5.891860 5.939551 10.216489 4.360993 4.348977 10.866809 11.703975 2.514413 2.514030 0.000000 6.497880 3.445436 4.166249 7.867461 5.580034 5.774678 6.396877 7.296227 7.782187 9.315218 4.198120 9.746016 9.218828 10.931834 2.167167 9.970075 11.578156 11.138518 1.105758 5.591754 5.320940 6.012386 6.647282 7.657731 7.859406 8.329614 8.436829 9.809707 9.871709 6.102261 8.369349 11.470668 2.539477 2.556499 9.786655 12.543115 11.814198 0.000000 5.052790 2.800995 2.886137 6.791480 4.334854 4.471304 5.466060 5.999931 6.749564 8.221604 3.044269 8.713214 8.385705 9.807241 2.181690 9.212479 10.528693 10.259976 1.102763 4.087578 4.276904 5.340406 5.795041 6.391067 6.410817 7.143857 7.566247 8.835707 8.632096 4.618265 7.658005 10.238329 3.111571 2.514689 9.201597 11.436918 10.994507 1.787968 0.000000 5.758489 2.721552 4.024300 6.521141 4.658175 4.454305 5.499574 5.906118 6.703689 7.907506 3.607999 8.172300 7.573349 9.324127 2.183081 8.248518 9.886145 9.398750 1.103497 4.302816 3.833628 5.045934 6.022530 6.116386 6.593034 7.343482 7.393121 8.471783 8.517161 5.605009 6.769830 9.927009 2.552009 3.107947 8.055995 10.846853 10.047223 1.789536 1.796853 0.000000 C15H21NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,15,18,16,17,13,14,6,7,8,9,10,12,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.1/rA:40OOO1NCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s4;s2s3s5;s10;s12;s12;s2;s13;s14;s16s17;s15;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7690538 0.1572624 0.1418398 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= 12246 NPrTT= 61887 LenC2= 10609 LenP2D= 33712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 224 224 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.120209158759 -863.122245365180 -0.002036206422 -863.366754723361 -0.244509358181 -863.131451914538 0.235302808823 -863.467706661525 -0.336254746986 -863.492813411948 -0.025106750423 -863.494348898694 -0.001535486746 -863.494478874085 -0.000129975392 -863.494484082063 -0.000005207978 -863.494410430425 0.000073651639 -863.494409735464 0.000000694961 -863.494410906898 -0.000001171435 -863.494410953899 -0.000000047001 -863.494410971371 -0.000000017471 -863.494410973907 -0.000000002537 -863.494410973985 -0.000000000078 -863.494410974035 -0.000000000050 -863.494410974 17 8.592046595354e+02 -4.879332706286e+03 1.723937551849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606221. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.52D+02 7.18D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 9.23D+01 3.38D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.52D-01 4.85D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 6.17D-05 6.49D-04. 69 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.11D-08 9.46D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.50D-13 1.52D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 5.59D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.647 -4.538 174.835 15.845 8.077 129.798 320.725 -18.885 323.700 32.706 38.986 232.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3148.700S 2018-03-15T04:49:43.000+01:00 -18.82071 -18.77708 -18.75071 -13.98430 -10.03779 -9.97196 -9.96847 -9.91897 -9.91269 -9.90835 -9.90687 -9.90345 -9.90100 -9.90000 -9.89970 -9.89863 -9.89602 -9.89554 -9.89352 -1.02389 -0.94971 -0.91994 -0.83855 -0.76888 -0.73394 -0.70757 -0.68367 -0.67961 -0.66623 -0.63000 -0.59914 -0.56809 -0.56534 -0.53869 -0.51809 -0.50921 -0.49569 -0.48479 -0.45400 -0.43909 -0.42954 -0.42025 -0.41440 -0.40977 -0.40475 -0.39673 -0.39032 -0.38579 -0.37413 -0.36533 -0.36251 -0.35454 -0.35294 -0.34734 -0.34133 -0.32901 -0.32525 -0.31254 -0.30677 -0.30430 -0.29557 -0.29382 -0.28846 -0.28246 -0.27823 -0.26991 -0.24350 -0.21940 -0.21454 -0.21243 -0.16161 -0.05900 -0.03249 -0.03112 0.03442 0.05495 0.08164 0.09041 0.09276 0.10022 0.10536 0.10754 0.11337 0.12619 0.12989 0.13059 0.13599 0.13715 0.14351 0.14729 0.15221 0.15443 0.15688 0.16287 0.16826 0.17085 0.17771 0.18048 0.18360 0.18798 0.19137 0.19526 0.20123 0.20531 0.20941 0.21718 0.22236 0.22572 0.23785 0.24434 0.25315 0.25821 0.26534 0.27640 0.27947 0.28141 0.28978 0.29479 0.30132 0.30635 0.31186 0.32852 0.33435 0.33733 0.34563 0.34725 0.35458 0.36379 0.37048 0.37087 0.38135 0.38766 0.40019 0.40423 0.40623 0.41212 0.41868 0.42115 0.42882 0.43293 0.43848 0.44868 0.46203 0.47220 0.48268 0.49466 0.50127 0.50843 0.52166 0.52873 0.54052 0.54850 0.57742 0.59110 0.60567 0.61548 0.63426 0.63880 0.65846 0.67100 0.71780 0.72596 0.75392 0.76356 0.77686 0.78629 0.80140 0.83352 0.84384 0.85664 0.86258 0.87418 0.89120 0.90720 0.91018 0.91646 0.92562 0.92998 0.94973 0.96309 0.97472 0.98754 1.00044 1.00557 1.02215 1.04144 1.04663 1.06090 1.07112 1.07568 1.08085 1.09892 1.12085 1.12240 1.15266 1.17213 1.17709 1.18582 1.19663 1.20293 1.24552 1.26043 1.26609 1.28595 1.34259 1.38509 1.42741 1.49705 1.50334 1.60258 1.64985 1.73803 1.79701 22.33310 22.41032 22.47885 22.53916 22.56228 22.57048 22.59094 22.60221 22.62132 22.64033 22.66657 22.67740 22.68627 22.70046 22.78439 31.55821 41.49691 41.52776 41.57535 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 O O O N 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 -0.483365 -0.255949 -0.263354 -0.087775 0.206432 -0.459090 -0.449261 -0.372121 -0.374040 -0.482031 0.162779 0.448828 -0.378327 -0.449014 -0.254562 -0.229700 -0.221580 -0.246988 -0.662543 0.206377 0.230414 0.229132 0.206113 0.228055 0.218096 0.210703 0.205753 0.220371 0.195002 0.365322 0.264655 0.232287 0.227121 0.237690 0.222636 0.223289 0.225706 0.221779 0.250443 0.230717 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 O O O N C C C C C C C C C C C C C C C -0.118043 -0.255949 -0.263354 -0.087775 0.206432 -0.022299 -0.014016 0.074030 0.042416 -0.066658 0.162779 0.448828 -0.113671 -0.216727 0.210249 -0.007064 0.001709 -0.021282 0.040396 0.00000 4.85708855e-01 8.40687544e-01 3.87282883e-01 2.16647007e+02 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