Gaussian 09 GINC-KIMIK2029 CBGUSER 000208801 EM64L-G09RevD.01 9-Nov-2017 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 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1329.inp" -scrdir="/scratch/" chk=000208801.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 000208801 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 13 14 15 15 16 16 17 17 18 12 5 8 11 7 11 12 11 14 6 7 19 9 20 21 22 23 10 24 25 10 26 27 28 29 13 14 15 16 17 30 18 31 18 32 33 1.2138 1.511 1.4849 1.4141 1.49 1.4271 1.4333 1.3298 1.4075 1.5384 1.5601 1.117 1.5329 1.1097 1.1064 1.1092 1.1106 1.5346 1.1149 1.1163 1.5331 1.1072 1.1074 1.1065 1.1086 1.4694 1.4203 1.4139 1.4204 1.3833 1.0939 1.3821 1.0901 1.414 1.0876 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 11 11 2 2 2 6 6 7 5 5 5 9 9 20 3 3 3 5 5 22 2 2 2 10 10 24 6 6 6 10 10 26 8 8 8 9 9 28 2 2 3 1 1 3 12 12 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 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 16 16 16 17 17 17 18 18 18 8 11 11 11 12 12 14 6 7 19 7 19 19 9 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 3 4 4 3 13 13 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 117.7881 108.7322 120.2299 111.0505 126.3496 122.5181 116.8633 113.0624 103.8803 106.5701 111.4341 110.4355 111.2114 111.6262 110.0911 109.5598 109.2859 110.2641 105.8519 103.2628 110.356 110.2959 113.6576 112.007 107.2641 112.9788 106.2093 109.0199 110.5642 110.8047 106.9923 110.7028 109.7247 110.2564 109.9859 110.1353 105.9275 110.737 109.6577 109.9842 110.4456 110.151 105.7485 108.6965 127.1341 123.9925 118.8821 128.4697 112.6439 121.4736 119.0379 119.4885 122.4563 117.9379 119.6053 120.2901 118.5417 121.1682 119.593 118.7066 121.7003 120.0614 120.5094 119.4292 120.9615 120.0143 119.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 11 11 11 12 12 12 7 7 12 12 7 7 11 11 14 14 11 11 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 11 11 11 11 12 12 12 12 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 6 7 19 10 24 25 10 24 25 3 4 3 4 5 22 23 5 22 23 2 4 2 4 1 13 1 13 2 3 13 16 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 14 15 14 15 4 16 4 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -41.6951 -162.6478 79.8122 99.5319 -21.4207 -138.9607 43.8243 -77.5479 167.4833 -92.8293 145.7985 30.8296 16.5136 -168.2021 156.6312 -28.0845 -8.9061 -130.7211 110.9381 174.3376 52.5226 -65.8182 -4.367 -179.833 172.5349 -2.9312 -2.4074 178.2791 -178.8168 1.8696 -172.3078 2.3029 -0.9695 179.2667 47.183 -74.3726 169.6117 163.7505 42.1949 -73.8208 -72.1193 166.3251 50.3094 17.7298 137.2963 -100.9324 -104.3101 15.2564 137.0277 131.9987 -108.4348 13.3365 -56.7731 -178.3511 65.3496 65.2473 -56.3306 -172.63 -178.7971 59.625 -56.6744 -51.3185 -173.4509 70.6629 67.5581 -54.5743 -170.4604 -173.9881 63.8795 -52.0067 58.5762 -179.7534 -63.3075 -179.9998 -58.3294 58.1165 -63.6174 58.053 174.499 -179.8456 0.1779 -0.6133 179.4102 0.1846 179.9446 -179.839 -0.079 -179.9671 0.0374 0.056 -179.9396 179.8424 -0.3017 0.0716 179.9275 -0.0248 -179.9753 179.9707 0.0202 -0.0407 179.9245 -179.8922 0.0731 0.0173 -179.9484 179.9683 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8727 LenP2D= 29046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.65D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00473 0.00570 0.00620 0.00914 0.01130 0.01437 0.01652 0.01860 0.01915 0.02004 0.02008 0.02093 0.02105 0.02148 0.02173 0.02241 0.02540 0.02688 0.03776 0.04057 0.04170 0.04349 0.04538 0.04754 0.04900 0.05127 0.05443 0.05588 0.05986 0.06443 0.07029 0.07914 0.08080 0.08098 0.08360 0.08408 0.09063 0.09252 0.10741 0.12097 0.14918 0.15774 0.16001 0.16006 0.16045 0.16612 0.18827 0.20792 0.22009 0.22616 0.22983 0.24650 0.24907 0.25123 0.25500 0.26497 0.27146 0.27254 0.28251 0.28565 0.29352 0.30149 0.31528 0.32066 0.32102 0.32304 0.32523 0.32659 0.32720 0.32774 0.32884 0.32905 0.32978 0.33034 0.33826 0.34374 0.34622 0.34755 0.34817 0.35145 0.36361 0.38647 0.40361 0.40545 0.42386 0.42675 0.43724 0.44065 0.47106 0.49533 0.60104 0.87942 RFO step: Lambda=-1.86062780D-07. 1 2 3 0.00181587 0.00000246 0.00000000 0.00001521 0.00001517 0.00001517 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 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 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 2.39883 2.80543 2.76394 2.59879 2.79872 2.66109 2.66640 2.50423 2.66192 2.91794 2.95536 2.10163 2.93019 2.09366 2.09149 2.08885 2.08166 2.92353 2.10101 2.08446 2.93053 2.08915 2.09788 2.09036 2.09222 2.79806 2.72370 2.68062 2.69138 2.65437 2.07005 2.65452 2.06781 2.69030 2.06918 2.07134 2.11084 1.96835 2.20329 1.95555 2.17525 2.15091 2.01438 1.91862 1.80191 1.90184 2.01686 1.89476 1.92613 1.92450 1.90097 1.91329 1.91318 1.93287 1.87819 1.80062 1.91944 1.92485 1.95636 1.97673 1.88501 1.91553 1.91736 1.87735 1.91358 1.95715 1.88220 1.94043 1.91731 1.90972 1.92224 1.90976 1.86272 1.94047 1.90579 1.90414 1.92581 1.90983 1.87657 1.88460 2.20787 2.19070 2.10605 2.21003 1.96709 2.09768 2.08591 2.09955 2.14547 2.06998 2.06773 2.10092 2.05793 2.12433 2.10301 2.05753 2.12265 2.08709 2.09984 2.09626 2.10806 2.08646 2.08866 -0.88249 -3.04376 1.19198 2.29697 0.13570 -1.91174 0.86747 -1.23778 3.00112 -2.31743 1.86051 -0.18377 -0.06177 3.08465 3.12010 -0.01666 0.12615 -1.96364 2.24243 -3.07224 1.12115 -0.95596 -0.04710 3.08972 -3.13282 0.00400 0.04505 -3.09045 3.12370 -0.01180 3.13518 -0.00077 0.00696 -3.13839 0.88760 -1.21242 3.01998 2.91786 0.81784 -1.23295 -1.19122 2.99194 0.94116 -0.14885 1.91533 -2.22958 -2.24403 -0.17985 1.95843 1.88142 -2.33759 -0.19931 -0.99245 -3.12470 1.11899 1.10021 -1.03204 -3.07154 -3.11324 1.03770 -1.00180 -0.87227 -3.00122 1.23559 1.23526 -0.89369 -2.94007 -2.95770 1.19653 -0.84984 0.98713 3.10440 -1.11738 3.11652 -1.04939 1.01201 -1.12429 0.99299 3.05439 -3.11787 0.01485 0.01720 -3.13327 -0.01596 3.12938 3.13458 -0.00326 -3.13167 0.00797 0.00104 3.14067 -3.13504 0.00433 0.00296 -3.14085 0.00153 -3.14122 -3.13804 0.00241 -0.00045 3.14081 -3.13974 0.00152 -0.00184 3.14008 3.14090 -0.00036 0.00013 0.00004 0.00007 0.00012 0.00000 -0.00006 0.00002 0.00002 0.00000 0.00003 -0.00009 0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00008 -0.00003 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 0.00009 0.00013 -0.00005 -0.00008 0.00006 -0.00003 -0.00001 0.00000 -0.00023 0.00010 0.00008 0.00000 -0.00003 0.00003 0.00004 0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00013 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00011 0.00010 -0.00005 -0.00010 -0.00019 0.00012 -0.00005 0.00003 0.00009 0.00001 0.00025 0.00002 -0.00008 0.00001 -0.00021 0.00002 -0.00014 -0.00015 0.00019 -0.00003 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-0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00088 -0.00122 -0.00125 0.00199 0.00165 0.00162 0.00107 0.00122 0.00097 -0.00223 -0.00207 -0.00233 -0.00085 -0.00098 0.00222 0.00209 0.00138 0.00124 0.00119 0.00154 0.00140 0.00135 -0.00040 -0.00027 -0.00057 -0.00044 0.00047 0.00049 0.00065 0.00066 -0.00010 -0.00026 0.00065 -0.00006 0.00021 0.00017 0.00002 0.00024 0.00019 0.00004 0.00060 0.00056 0.00040 -0.00173 -0.00179 -0.00157 -0.00171 -0.00178 -0.00155 -0.00193 -0.00200 -0.00177 0.00001 -0.00014 -0.00008 0.00007 -0.00008 -0.00001 0.00013 -0.00003 0.00004 -0.00071 -0.00063 -0.00069 -0.00076 -0.00068 -0.00074 -0.00071 -0.00063 -0.00069 0.00030 0.00017 0.00035 0.00056 0.00042 0.00061 0.00053 0.00039 0.00058 -0.00026 -0.00013 -0.00027 -0.00015 -0.00038 0.00033 -0.00051 0.00020 -0.00018 -0.00018 -0.00005 -0.00005 0.00044 0.00053 -0.00024 -0.00014 -0.00006 0.00003 -0.00006 0.00003 0.00013 0.00008 0.00003 -0.00002 0.00002 0.00007 -0.00007 -0.00002 0.00018 0.00012 0.00016 0.00028 0.00001 -0.00013 -0.00001 0.00002 0.00002 0.00007 -0.00042 0.00019 0.00021 -0.00004 -0.00009 -0.00002 0.00014 0.00005 0.00008 -0.00006 -0.00006 -0.00001 0.00006 -0.00005 -0.00005 -0.00008 0.00004 -0.00007 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00008 -0.00002 -0.00002 -0.00029 -0.00013 0.00027 -0.00015 0.00017 0.00002 -0.00004 -0.00013 -0.00018 -0.00006 0.00051 -0.00021 0.00005 -0.00037 0.00022 0.00000 0.00010 0.00000 0.00006 0.00017 -0.00008 -0.00014 0.00019 -0.00031 0.00016 -0.00043 -0.00001 0.00036 -0.00007 0.00014 0.00003 0.00007 0.00030 -0.00025 0.00000 -0.00004 -0.00009 -0.00015 -0.00019 0.00003 0.00012 0.00009 0.00011 -0.00005 0.00004 0.00002 -0.00007 0.00004 0.00003 -0.00005 0.00007 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00118 -0.00161 -0.00155 0.00246 0.00203 0.00209 0.00120 0.00157 0.00133 -0.00298 -0.00261 -0.00284 -0.00138 -0.00170 0.00251 0.00219 0.00116 0.00089 0.00082 0.00188 0.00160 0.00154 0.00007 0.00039 -0.00064 -0.00032 -0.00013 -0.00043 0.00066 0.00036 0.00039 0.00001 0.00021 -0.00026 0.00043 0.00040 0.00019 0.00044 0.00040 0.00019 0.00071 0.00068 0.00047 -0.00181 -0.00172 -0.00160 -0.00181 -0.00172 -0.00159 -0.00196 -0.00187 -0.00174 -0.00017 -0.00043 -0.00034 -0.00007 -0.00032 -0.00023 0.00008 -0.00018 -0.00009 -0.00075 -0.00068 -0.00072 -0.00109 -0.00101 -0.00105 -0.00100 -0.00093 -0.00097 0.00046 0.00020 0.00046 0.00089 0.00063 0.00089 0.00075 0.00050 0.00075 -0.00047 -0.00020 -0.00015 0.00013 -0.00013 0.00034 -0.00041 0.00006 -0.00030 -0.00030 -0.00003 -0.00003 0.00039 0.00039 -0.00006 -0.00006 0.00000 0.00007 -0.00001 0.00006 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00008 -0.00007 0.00001 2.39901 2.80556 2.76410 2.59907 2.79872 2.66096 2.66639 2.50425 2.66193 2.91801 2.95493 2.10182 2.93040 2.09362 2.09141 2.08883 2.08179 2.92358 2.10109 2.08439 2.93048 2.08914 2.09795 2.09031 2.09216 2.79798 2.72374 2.68055 2.69134 2.65436 2.07004 2.65449 2.06781 2.69022 2.06917 2.07132 2.11056 1.96822 2.20356 1.95540 2.17542 2.15093 2.01434 1.91850 1.80173 1.90177 2.01737 1.89455 1.92618 1.92413 1.90119 1.91329 1.91328 1.93287 1.87825 1.80079 1.91936 1.92471 1.95655 1.97641 1.88517 1.91510 1.91734 1.87770 1.91351 1.95729 1.88223 1.94051 1.91761 1.90947 1.92224 1.90972 1.86263 1.94032 1.90561 1.90417 1.92593 1.90992 1.87667 1.88455 2.20790 2.19072 2.10598 2.21007 1.96712 2.09763 2.08598 2.09954 2.14550 2.06998 2.06770 2.10093 2.05790 2.12436 2.10305 2.05750 2.12263 2.08709 2.09985 2.09624 2.10805 2.08646 2.08868 -0.88368 -3.04538 1.19043 2.29943 0.13773 -1.90965 0.86866 -1.23621 3.00245 -2.32040 1.85791 -0.18661 -0.06314 3.08295 3.12261 -0.01448 0.12731 -1.96276 2.24325 -3.07037 1.12275 -0.95443 -0.04703 3.09012 -3.13346 0.00369 0.04493 -3.09088 3.12436 -0.01145 3.13557 -0.00076 0.00716 -3.13865 0.88804 -1.21202 3.02017 2.91830 0.81824 -1.23275 -1.19050 2.99262 0.94163 -0.15067 1.91361 -2.23118 -2.24584 -0.18157 1.95683 1.87946 -2.33945 -0.20105 -0.99262 -3.12513 1.11864 1.10015 -1.03236 -3.07177 -3.11316 1.03752 -1.00189 -0.87302 -3.00190 1.23487 1.23417 -0.89470 -2.94112 -2.95871 1.19560 -0.85081 0.98758 3.10461 -1.11692 3.11741 -1.04876 1.01290 -1.12353 0.99349 3.05514 -3.11833 0.01465 0.01705 -3.13315 -0.01609 3.12972 3.13417 -0.00320 -3.13197 0.00767 0.00101 3.14065 -3.13466 0.00472 0.00290 -3.14091 0.00152 -3.14115 -3.13804 0.00247 -0.00042 3.14077 -3.13971 0.00148 -0.00184 3.14016 3.14083 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000021 0.007973 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.634257e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 13 13 14 15 15 16 16 17 17 18 12 5 8 11 7 11 12 11 14 6 7 19 9 20 21 22 23 10 24 25 10 26 27 28 29 13 14 15 16 17 30 18 31 18 32 33 1.2694 1.4846 1.4626 1.3752 1.481 1.4082 1.411 1.3252 1.4086 1.5441 1.5639 1.1121 1.5506 1.1079 1.1068 1.1054 1.1016 1.5471 1.1118 1.103 1.5508 1.1055 1.1102 1.1062 1.1072 1.4807 1.4413 1.4185 1.4242 1.4046 1.0954 1.4047 1.0942 1.4236 1.095 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 8 7 7 11 11 2 2 2 6 6 7 5 5 5 9 9 20 3 3 3 5 5 22 2 2 2 10 10 24 6 6 6 10 10 26 8 8 8 9 9 28 2 2 3 1 1 3 12 12 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 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 16 16 16 17 17 17 18 18 18 8 11 11 11 12 12 14 6 7 19 7 19 19 9 20 21 20 21 21 5 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 3 4 4 3 13 13 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 120.9424 112.7781 126.2393 112.0449 124.6325 123.2382 115.4155 109.929 103.242 108.9674 115.5576 108.5616 110.3589 110.2659 108.9174 109.6237 109.6173 110.7454 107.6123 103.168 109.976 110.2858 112.0912 113.2581 108.0032 109.7517 109.8564 107.564 109.64 112.1366 107.8419 111.1786 109.8539 109.4188 110.1361 109.4209 106.7261 111.1809 109.194 109.099 110.3407 109.4249 107.5193 107.9797 126.5016 125.5181 120.6676 126.6254 112.7059 120.1884 119.514 120.2956 122.9264 118.601 118.4723 120.3737 117.9109 121.7153 120.4936 117.8875 121.6187 119.5813 120.3118 120.1069 120.7832 119.5454 119.6714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 11 11 11 12 12 12 7 7 12 12 7 7 11 11 14 14 11 11 2 2 2 7 7 7 19 19 19 2 2 2 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 30 30 14 14 31 31 15 15 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 11 11 11 11 12 12 12 12 11 11 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 19 6 7 19 10 24 25 10 24 25 3 4 3 4 5 22 23 5 22 23 2 4 2 4 1 13 1 13 2 3 13 16 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 14 15 14 15 4 16 4 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -50.5632 -174.3947 68.2956 131.6068 7.7753 -109.5344 49.7021 -70.9195 171.9514 -132.7787 106.5996 -10.5294 -3.5389 176.7377 178.7688 -0.9547 7.2276 -112.5085 128.4816 -176.0266 64.2372 -54.7727 -2.6988 177.0281 -179.4975 0.2294 2.5814 -177.0695 178.9747 -0.6762 179.6325 -0.0443 0.3986 -179.8165 50.8559 -69.4666 173.0321 167.1811 46.8586 -70.6427 -68.2517 171.4257 53.9244 -8.5287 109.7401 -127.7456 -128.5736 -10.3047 112.2096 107.7974 -133.9338 -11.4195 -56.8631 -179.032 64.1132 63.0376 -59.1314 -175.9862 -178.3753 59.4558 -57.399 -49.9773 -171.9571 70.7942 70.7752 -51.2046 -168.4533 -169.4639 68.5563 -48.6924 56.5582 177.8693 -64.0214 178.5634 -60.1255 57.9838 -64.4168 56.8943 175.0036 -178.6406 0.8507 0.9853 -179.5234 -0.9144 179.3004 179.5983 -0.1869 -179.4314 0.4567 0.0594 179.9474 -179.6248 0.2482 0.1698 -179.9572 0.0875 -179.9785 -179.7962 0.1378 -0.0258 179.9553 -179.8941 0.0871 -0.1055 179.9133 179.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581410 0.000000 2.282150 2.308694 0.000000 4.153036 2.457401 2.434542 0.000000 4.358513 1.511048 2.391782 3.666587 0.000000 5.118502 2.543838 3.354443 4.460627 1.538382 0.000000 2.906334 2.418328 1.489983 3.679230 1.560122 2.560217 0.000000 5.954832 1.484927 3.676628 3.026313 2.565230 2.970822 3.802874 0.000000 6.447705 2.921455 4.457306 4.852697 2.540588 1.532893 3.906446 2.524160 0.000000 6.481323 2.517782 4.323272 3.924700 2.972119 2.522235 4.274519 1.534601 1.533079 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0.51074 0.23569 0.51189 0.27208 0.50377 0.23701 0.51427 0.26011 0.51373 0.28695 0.51265 0.27545 0.51148 0.26890 0.51223 0.22377 0.51467 0.22545 0.51924 0.24730 0.51839 0.25036 4.4344 1.2902 -0.3655 4.6327 -84.4817 -109.9136 -107.0588 -6.9752 1.0985 -2.0933 16.0030 -9.4289 -6.5741 -6.9752 1.0985 -2.0933 -38.7581 35.4189 0.6531 7.8417 11.9862 -7.8297 2.3095 -8.0196 4.7791 -1.0865 -4334.6180 -1406.9860 -314.3678 -6.7784 49.5676 -63.2836 -8.0402 -23.4165 -4.5607 -940.3557 -865.5432 -276.0737 -0.0847 1.1251 14.1903 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573825 0.000000 2.330122 2.251617 0.000000 4.219753 2.411523 2.430506 0.000000 4.375359 1.484572 2.386316 3.663041 0.000000 5.444575 2.480108 3.621738 4.739421 1.544107 0.000000 2.903379 2.390275 1.481018 3.671451 1.563907 2.629388 0.000000 6.003851 1.462616 3.674001 3.030354 2.564394 3.000199 3.798096 0.000000 6.758822 2.862574 4.687214 5.138632 2.539143 1.550592 3.962784 2.555774 0.000000 6.825012 2.462117 4.574840 4.275436 2.983103 2.558650 4.342570 1.547063 1.550772 0.000000 3.627914 1.375220 1.408188 1.325181 2.382447 3.553577 2.396239 2.531523 4.178925 3.657214 0.000000 1.269408 3.603168 1.410998 2.953214 3.762896 4.939738 2.561161 4.963937 6.073566 5.909679 2.480341 0.000000 2.458945 4.118070 2.407526 2.503754 4.729774 5.918776 3.827737 5.238174 6.829040 6.339052 2.760853 1.480668 0.000000 3.729010 3.633722 2.750729 1.408626 4.653646 5.797362 4.213489 4.427251 6.402674 5.625045 2.311410 2.532989 1.441318 0.000000 2.944746 5.536470 3.721901 3.786269 6.091608 7.263776 5.048716 6.637078 8.228184 7.734749 4.178174 2.504799 1.418523 2.480401 0.000000 4.916819 4.839770 4.174898 2.435851 5.993129 7.087224 5.635820 5.367218 7.542957 6.576249 3.613946 3.823233 2.462320 1.424217 2.836012 0.000000 4.347670 6.375032 4.856387 4.264084 7.148400 8.309941 6.268893 7.278793 9.122693 8.431931 5.002343 3.797491 2.449524 2.856034 1.404631 2.459057 0.000000 5.158425 6.074886 5.028920 3.727223 7.097831 8.224465 6.506678 6.724224 8.811909 7.914721 4.767338 4.305299 2.824721 2.456014 2.444196 1.404713 1.423647 0.000000 4.896346 2.124634 3.053155 4.246845 1.112133 2.171265 2.211974 2.907587 2.832171 3.439785 3.043505 4.355506 5.322901 5.243842 6.656882 6.551350 7.709363 7.655497 0.000000 5.269762 2.797329 3.605381 4.700589 2.172786 1.107915 2.777196 3.391696 2.187544 2.824188 3.603184 4.789662 5.723441 5.647287 7.009702 6.904008 8.038404 7.983772 3.080694 0.000000 5.759911 3.433421 4.243004 5.690329 2.181076 1.106770 2.968676 4.006565 2.201147 3.524031 4.435142 5.473568 6.617130 6.664503 7.908561 8.005936 9.047897 9.082344 2.460895 1.787304 0.000000 2.996385 3.085139 2.129271 4.285821 2.228883 2.679954 1.105371 4.410919 4.167381 4.652955 3.085402 2.908107 4.217450 4.723653 5.327013 6.119988 6.582030 6.911134 3.036202 2.452780 2.887871 0.000000 2.853331 3.220838 2.130283 4.402030 2.240488 3.336613 1.101565 4.587137 4.663157 5.205101 3.188850 2.851816 4.220395 4.798111 5.300652 6.207687 6.588524 6.966808 2.394732 3.663607 3.380557 1.785486 0.000000 6.525346 2.116611 4.233182 3.636511 2.936482 3.498317 4.267236 1.111806 2.888936 2.187638 3.166409 5.518846 5.808740 5.001973 7.191422 5.895971 7.819908 7.247302 2.847662 4.145779 4.337342 5.034194 4.850227 0.000000 6.236271 2.080786 3.965772 2.597989 3.453461 3.949991 4.442668 1.103047 3.522159 2.212731 2.616608 5.077494 5.037526 3.984588 6.369194 4.690591 6.815850 6.085724 3.880191 4.136311 5.006621 5.027991 5.281724 1.790064 0.000000 7.562266 3.884466 5.595654 6.073448 3.499632 2.188816 4.791939 3.514784 1.105531 2.192596 5.145182 6.943574 7.724202 7.315895 9.101510 8.431062 9.998814 9.690906 3.826824 2.517482 2.536166 4.794620 5.495945 3.880573 4.369893 0.000000 7.183623 3.238422 5.110286 5.573173 2.809777 2.186641 4.327027 2.831534 1.110153 2.186827 4.606113 6.517606 7.296823 6.864085 8.705591 8.003674 9.607957 9.288221 2.648905 3.101121 2.518689 4.717697 4.821957 2.720069 3.876103 1.777939 0.000000 7.881392 3.408554 5.598471 5.023812 3.982104 3.520065 5.403711 2.177674 2.195693 1.106170 4.576156 6.924055 7.252860 6.408528 8.639534 7.224654 9.240857 8.601652 4.261673 3.837883 4.369721 5.749416 6.217573 2.456759 2.601328 2.538474 2.509186 0.000000 6.741980 2.796299 4.605217 4.234865 3.393282 2.829212 4.488857 2.177172 2.184649 1.107153 3.726274 5.830343 6.188254 5.482814 7.529425 6.378787 8.186401 7.671766 4.111505 2.643485 3.841079 4.587592 5.478841 3.090285 2.476441 2.511256 3.098373 1.785143 0.000000 2.608858 6.116271 4.064624 4.659801 6.438984 7.586354 5.197958 7.339932 8.697759 8.371588 4.817658 2.679972 2.160301 3.458619 1.095422 3.931027 2.188764 3.450884 6.979725 7.317231 8.105663 5.367130 5.292285 7.885358 7.192747 9.544326 9.168449 9.334733 8.170276 0.000000 5.860190 4.972450 4.790854 2.624238 6.285244 7.297415 6.185819 5.196237 7.530312 6.393758 3.938356 4.693312 3.445629 2.164166 3.930093 1.094236 3.459952 2.186835 6.812163 7.149813 8.285989 6.710568 6.828933 5.681401 4.353635 8.396133 7.968000 6.895574 6.210098 5.024910 0.000000 5.022696 7.450906 5.839971 5.358840 8.171670 9.329653 7.208629 8.373227 10.187678 9.516655 6.076180 4.676879 3.443555 3.950955 2.173575 3.447578 1.094964 2.188514 8.721799 9.031067 10.032100 7.469714 7.459555 8.906877 7.905088 11.052959 10.677866 10.330193 9.248050 2.533164 4.363739 0.000000 6.235238 6.997749 6.096046 4.600768 8.097477 9.198992 7.575575 7.513222 9.696484 8.700422 5.736309 5.401378 3.920822 3.445826 3.435073 2.166373 2.184757 1.096106 8.641699 8.948996 10.091155 7.981323 8.047691 8.009471 6.774633 10.561461 10.169996 9.307754 8.436251 4.358882 2.518980 2.515503 0.000000 0.9933914 0.2658338 0.2151777 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8660 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.637598563494 -780.476557792220 0.161040771274 -780.882020872256 -0.405463080036 -780.946240604121 -0.064219731865 -780.972481225330 -0.026240621209 -780.976864737292 -0.004383511963 -780.977604413849 -0.000739676557 -780.977657509949 -0.000053096100 -780.977668136647 -0.000010626698 -780.977429854785 0.000238281862 -780.977429642094 0.000000212691 -780.977430116288 -0.000000474194 -780.977430195777 -0.000000079489 -780.977430227384 -0.000000031607 -780.977430230294 -0.000000002910 -780.977430230400 -0.000000000106 -780.977430230455 -0.000000000055 -780.977430230446 0.000000000009 -780.977430230 18 7.774246094386e+02 -4.414804185864e+03 1.557886279798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74463490e+00 5.07610030e-01 -1.43793133e-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 8 7 7 7 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 -0.019476421 -0.074394905 -0.009857169 -0.014566283 -0.001071412 -0.022687261 0.008652989 0.020327340 0.003679027 0.011974095 -0.000768812 0.002978410 -0.001365347 -0.002197846 0.009310183 0.002048642 -0.001363236 -0.005007538 -0.008761691 -0.004070893 0.005822807 -0.003798369 0.008089843 0.015629346 0.008297250 0.000684030 -0.006661681 0.000131007 0.004843694 -0.004192500 -0.004606968 -0.009628691 0.005268125 0.031619131 0.061231604 0.009741880 -0.006497846 -0.004758199 -0.001130884 0.014830070 0.008037499 0.001496495 0.004609988 -0.013608595 -0.000237928 0.011332660 0.003095152 0.002186186 -0.011642882 0.004493030 -0.001679842 -0.014400297 0.003797472 -0.002140157 -0.002493553 -0.000724229 -0.006681527 -0.001671701 0.001266332 0.001805233 -0.000407850 -0.001343377 0.002046524 0.001007713 0.003786775 0.002211496 -0.001562114 0.002280478 -0.002446591 -0.000305108 0.001228599 -0.004662645 0.001812069 -0.009349138 0.000342280 -0.000087641 -0.000282070 0.000242218 0.000031499 0.000185356 0.002229551 0.000151984 0.000412559 0.002200052 -0.000900989 -0.001755060 0.000836056 0.000672663 -0.001360778 -0.000011110 0.002142133 0.001671647 0.000476947 -0.004817935 -0.001578925 -0.001029909 -0.001950896 0.002824756 -0.000076075 0.074394905 0.012091200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.987317001071 -780.987726169301 -0.000409168230 -780.987724001842 0.000002167459 -780.987727672588 -0.000003670746 -780.987930691962 -0.000203019375 -780.987930620930 0.000000071033 -780.987930837217 -0.000000216288 -780.987931435940 -0.000000598722 -780.987931497501 -0.000000061562 -780.987931499653 -0.000000002152 -780.987931499919 -0.000000000266 -780.987931499998 -0.000000000079 -780.987931500019 -0.000000000021 -780.987931500 13 7.771736416130e+02 -4.392055856839e+03 1.546612782589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 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57.402391 57.403265 57.391767 57.370271 57.386759 57.397375 57.395754 57.381415 80.072565 80.075698 80.068455 105.843126 7.771736416130D+02 PT5509.600S Thu Nov 9 16:13:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N 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 -0.229234 -0.162611 -0.283846 -0.049747 -0.114722 -0.422077 -0.402603 -0.437063 -0.408736 -0.381476 0.180057 0.154236 0.107497 0.098180 -0.326732 -0.369187 -0.256243 -0.205028 0.248338 0.216846 0.216953 0.253318 0.253566 0.216033 0.259216 0.225623 0.199323 0.211905 0.219618 0.264006 0.259876 0.233458 0.231253 0.00000 -10.00255 -9.96679 -9.95630 -9.94357 -9.94270 -9.91678 -9.91392 -9.91188 -9.91086 -9.90672 -9.90286 -9.90006 -9.89793 -0.96505 -0.92825 -0.85952 -0.83757 -0.76855 -0.74303 -0.72746 -0.68835 -0.67739 -0.65695 -0.62969 -0.58604 -0.57270 -0.56726 -0.53291 -0.52632 -0.49753 -0.48921 -0.46182 -0.44672 -0.42776 -0.42461 -0.42229 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0.75838 0.52477 0.92917 0.92662 0.74006 0.06173 0.03625 0.24396 0.51653 0.23905 0.51158 0.28083 0.51283 0.27732 0.51149 0.23332 0.51193 0.22838 0.51305 0.27394 0.50872 0.22806 0.51421 0.25738 0.51251 0.28956 0.51289 0.27787 0.51212 0.27589 0.51073 0.22390 0.51328 0.23329 0.51575 0.25518 0.51599 0.25696 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 O N N N 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 -0.273315 -0.197766 -0.265087 -0.062830 -0.064099 -0.416395 -0.412804 -0.404154 -0.414635 -0.380689 0.207664 0.140822 0.127020 0.094956 -0.326035 -0.362391 -0.256209 -0.209524 0.244419 0.207581 0.209857 0.255181 0.259694 0.213012 0.263226 0.228404 0.197925 0.209243 0.211998 0.265371 0.253430 0.229076 0.227051 0.00000 2.03513866e+00 6.22190262e-01 2.67894440e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1728 1.5814 0.0681 5.4096 -84.5754 -111.7287 -106.5393 -7.0254 0.5636 -0.9845 16.3724 -10.7809 -5.5915 -7.0254 0.5636 -0.9845 -26.8885 37.7980 10.6546 13.8408 13.6885 0.0344 10.0670 -7.1991 6.3160 -0.1111 -4697.5808 -1428.3106 -210.3683 -17.4317 86.5601 -86.0348 -12.7659 75.3106 -6.1550 -1015.4012 -935.6225 -264.5470 -0.3160 27.9072 9.1183 0 -780.9879315 5.778E-9 4.142E-5 12.172453,-8.0153226,-4.1571304,-5.2232491,0.4190252,-0.7319778 C01 [X(C14H15N3O1)] 2.0351387 0.6221903 0.0267894 @ -0.000012312 -0.000131721 0.000018269 0.000055290 -0.000012284 -0.000024792 -0.000004228 0.000004992 -0.000027650 -0.000016323 0.000010723 0.000003413 -0.000034497 -0.000133278 -0.000003375 0.000017044 -0.000060273 -0.000044530 0.000052374 0.000166030 -0.000028114 -0.000022446 0.000091182 0.000034648 -0.000029750 0.000053697 -0.000020262 0.000068386 -0.000030776 -0.000070755 -0.000102940 -0.000094408 -0.000041701 -0.000017907 0.000160806 -0.000026784 -0.000028504 -0.000044136 0.000005242 0.000008579 0.000014734 0.000016517 0.000021719 0.000013189 0.000012770 -0.000019085 -0.000030462 0.000004392 0.000008569 0.000015708 0.000007170 0.000003269 -0.000019699 0.000002735 0.000033795 -0.000005828 0.000040686 0.000010734 0.000002169 -0.000002656 -0.000023757 0.000025814 -0.000005828 -0.000010178 0.000009070 0.000001144 0.000015344 -0.000012260 0.000056623 0.000008597 -0.000006412 0.000008824 0.000022798 0.000008879 0.000016988 0.000009775 0.000026424 0.000012717 0.000004492 -0.000006826 0.000011491 -0.000031480 0.000000034 0.000004098 -0.000000994 -0.000003807 0.000014120 0.000006111 -0.000001839 0.000001218 0.000000433 -0.000001639 0.000003239 0.000005081 0.000000719 0.000009810 0.000002010 -0.000008519 0.000010333 226.1692999999999 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208801 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2361.inp" -scrdir="/scratch/" chk=000208801-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 000208801 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000046 0.084820 0.030037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.823444e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.2815485234 210 492 210 64 64 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 33 33 33 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573825 0.000000 2.330122 2.251617 0.000000 4.219752 2.411523 2.430506 0.000000 4.375359 1.484572 2.386315 3.663041 0.000000 5.444575 2.480108 3.621737 4.739421 1.544107 0.000000 2.903379 2.390275 1.481017 3.671451 1.563907 2.629388 0.000000 6.003850 1.462615 3.674001 3.030354 2.564394 3.000199 3.798095 0.000000 6.758821 2.862573 4.687213 5.138631 2.539143 1.550593 3.962784 2.555773 0.000000 6.825011 2.462117 4.574839 4.275436 2.983103 2.558650 4.342570 1.547063 1.550771 0.000000 3.627914 1.375220 1.408188 1.325180 2.382448 3.553577 2.396239 2.531523 4.178924 3.657215 0.000000 1.269408 3.603168 1.410999 2.953214 3.762896 4.939738 2.561161 4.963937 6.073566 5.909679 2.480341 0.000000 2.458945 4.118070 2.407526 2.503754 4.729774 5.918776 3.827737 5.238175 6.829040 6.339053 2.760854 1.480668 0.000000 3.729011 3.633722 2.750729 1.408625 4.653646 5.797361 4.213488 4.427251 6.402673 5.625045 2.311409 2.532989 1.441318 0.000000 2.944746 5.536469 3.721901 3.786268 6.091608 7.263775 5.048716 6.637077 8.228183 7.734748 4.178173 2.504798 1.418523 2.480401 0.000000 4.916819 4.839770 4.174898 2.435851 5.993128 7.087223 5.635820 5.367218 7.542956 6.576249 3.613945 3.823232 2.462319 1.424217 2.836012 0.000000 4.347670 6.375032 4.856387 4.264084 7.148400 8.309940 6.268893 7.278793 9.122693 8.431931 5.002342 3.797490 2.449523 2.856034 1.404631 2.459057 0.000000 5.158426 6.074886 5.028920 3.727223 7.097831 8.224465 6.506679 6.724225 8.811909 7.914722 4.767338 4.305299 2.824721 2.456015 2.444195 1.404713 1.423647 0.000000 4.896346 2.124634 3.053155 4.246845 1.112133 2.171265 2.211974 2.907586 2.832170 3.439785 3.043506 4.355507 5.322902 5.243842 6.656882 6.551351 7.709363 7.655498 0.000000 5.269761 2.797329 3.605380 4.700589 2.172786 1.107915 2.777196 3.391696 2.187544 2.824187 3.603184 4.789662 5.723441 5.647287 7.009701 6.904008 8.038404 7.983772 3.080694 0.000000 5.759911 3.433422 4.243004 5.690330 2.181076 1.106771 2.968677 4.006565 2.201148 3.524031 4.435143 5.473569 6.617130 6.664503 7.908561 8.005936 9.047897 9.082345 2.460896 1.787304 0.000000 2.996385 3.085140 2.129271 4.285821 2.228883 2.679954 1.105372 4.410919 4.167382 4.652955 3.085403 2.908107 4.217450 4.723653 5.327012 6.119988 6.582030 6.911134 3.036202 2.452780 2.887872 0.000000 2.853331 3.220839 2.130283 4.402030 2.240488 3.336613 1.101565 4.587138 4.663157 5.205101 3.188851 2.851816 4.220395 4.798112 5.300652 6.207687 6.588524 6.966809 2.394733 3.663607 3.380557 1.785487 0.000000 6.525345 2.116610 4.233181 3.636510 2.936481 3.498317 4.267235 1.111806 2.888936 2.187638 3.166408 5.518846 5.808740 5.001972 7.191421 5.895970 7.819907 7.247302 2.847661 4.145778 4.337343 5.034194 4.850227 0.000000 6.236271 2.080785 3.965771 2.597989 3.453461 3.949991 4.442667 1.103047 3.522158 2.212731 2.616608 5.077494 5.037526 3.984588 6.369193 4.690591 6.815850 6.085725 3.880191 4.136310 5.006621 5.027991 5.281724 1.790063 0.000000 7.562265 3.884466 5.595653 6.073448 3.499632 2.188816 4.791938 3.514784 1.105531 2.192596 5.145182 6.943574 7.724201 7.315894 9.101509 8.431061 9.998813 9.690906 3.826823 2.517482 2.536165 4.794620 5.495945 3.880572 4.369892 0.000000 7.183622 3.238422 5.110286 5.573173 2.809777 2.186642 4.327026 2.831534 1.110152 2.186826 4.606113 6.517606 7.296823 6.864085 8.705591 8.003674 9.607957 9.288222 2.648905 3.101120 2.518689 4.717697 4.821957 2.720069 3.876103 1.777938 0.000000 7.881392 3.408554 5.598470 5.023812 3.982104 3.520066 5.403711 2.177674 2.195692 1.106170 4.576156 6.924055 7.252861 6.408528 8.639534 7.224654 9.240857 8.601652 4.261673 3.837883 4.369722 5.749416 6.217573 2.456759 2.601328 2.538474 2.509187 0.000000 6.741979 2.796299 4.605217 4.234865 3.393282 2.829212 4.488857 2.177172 2.184649 1.107153 3.726274 5.830343 6.188254 5.482813 7.529424 6.378786 8.186401 7.671767 4.111505 2.643485 3.841079 4.587592 5.478841 3.090285 2.476441 2.511256 3.098373 1.785143 0.000000 2.608859 6.116271 4.064624 4.659801 6.438983 7.586354 5.197958 7.339932 8.697758 8.371588 4.817657 2.679971 2.160300 3.458620 1.095423 3.931027 2.188764 3.450884 6.979725 7.317231 8.105663 5.367129 5.292285 7.885358 7.192747 9.544325 9.168448 9.334733 8.170276 0.000000 5.860190 4.972450 4.790853 2.624238 6.285244 7.297415 6.185819 5.196237 7.530312 6.393759 3.938356 4.693311 3.445629 2.164166 3.930093 1.094235 3.459952 2.186835 6.812164 7.149813 8.285989 6.710568 6.828933 5.681400 4.353636 8.396132 7.968000 6.895574 6.210098 5.024910 0.000000 5.022697 7.450906 5.839971 5.358840 8.171669 9.329653 7.208630 8.373227 10.187678 9.516655 6.076180 4.676879 3.443555 3.950956 2.173576 3.447578 1.094965 2.188514 8.721800 9.031067 10.032100 7.469714 7.459555 8.906876 7.905088 11.052959 10.677866 10.330193 9.248050 2.533164 4.363739 0.000000 6.235238 6.997748 6.096046 4.600768 8.097477 9.198992 7.575574 7.513222 9.696483 8.700422 5.736309 5.401377 3.920822 3.445826 3.435073 2.166373 2.184756 1.096106 8.641699 8.948995 10.091156 7.981323 8.047691 8.009470 6.774633 10.561460 10.169995 9.307754 8.436251 4.358882 2.518979 2.515503 0.000000 C14H15N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,9,10,6,15,16,8,7,5,13,14,12,11,4,2,3,1/CRV:1.3,2.3,6.3,7.3,11.3,12.3,13.3,14.3,15.2,18.1/rA:33O1NNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s6;s8s9;s2s3s4;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9933915 0.2658338 0.2151778 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= 9591 NPrTT= 49251 LenC2= 8660 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -780.651453776488 -780.439405581399 0.212048195089 -780.886947278528 -0.447541697129 -780.951743877023 -0.064796598495 -780.977012685261 -0.025268808239 -780.986365438574 -0.009352753313 -780.987638730381 -0.001273291807 -780.987698792873 -0.000060062492 -780.987715473255 -0.000016680382 -780.987900310181 -0.000184836927 -780.987900100661 0.000000209520 -780.987900744839 -0.000000644177 -780.987900954717 -0.000000209878 -780.987901025394 -0.000000070678 -780.987901029557 -0.000000004163 -780.987901029686 -0.000000000129 -780.987901029739 -0.000000000053 -780.987901029798 -0.000000000059 -780.987901030 18 7.771738154387e+02 -4.392056207190e+03 1.546612942198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 5.59D+02 1.77D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.78D+02 1.81D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 8.21D-01 1.12D-01. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 4.59D-04 2.03D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 5.92D-08 1.73D-05. 9 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 5.34D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.30D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.739 9.576 176.926 -8.743 1.800 92.392 459.862 14.658 383.155 -28.522 7.073 154.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377S Thu Nov 9 16:23:43 2017 -18.73138 -14.05444 -14.03837 -13.98586 -10.01173 -10.00255 -9.96679 -9.95630 -9.94356 -9.94270 -9.91678 -9.91392 -9.91188 -9.91085 -9.90672 -9.90286 -9.90006 -9.89793 -0.96505 -0.92826 -0.85951 -0.83757 -0.76855 -0.74303 -0.72746 -0.68835 -0.67739 -0.65694 -0.62969 -0.58604 -0.57270 -0.56726 -0.53290 -0.52632 -0.49753 -0.48921 -0.46182 -0.44672 -0.42776 -0.42460 -0.42228 -0.41192 -0.40223 -0.39307 -0.38646 -0.37888 -0.37393 -0.37211 -0.35624 -0.34862 -0.33184 -0.32745 -0.31772 -0.31708 -0.30828 -0.30770 -0.30323 -0.29900 -0.25331 -0.22300 -0.21967 -0.21501 -0.20571 -0.17851 -0.06490 -0.04253 0.00002 0.03572 0.05286 0.06683 0.07453 0.08552 0.09673 0.10131 0.11151 0.11468 0.11881 0.12557 0.12866 0.13898 0.14247 0.14433 0.14682 0.14909 0.16092 0.16605 0.17001 0.18224 0.18573 0.19375 0.19509 0.20163 0.21406 0.21771 0.21894 0.22557 0.22939 0.24122 0.25911 0.26616 0.27232 0.27558 0.27725 0.28791 0.29353 0.29655 0.30358 0.31108 0.31413 0.31711 0.32389 0.32786 0.34432 0.35046 0.36289 0.36669 0.36722 0.37084 0.37698 0.38311 0.39007 0.40095 0.40984 0.41413 0.41881 0.42778 0.43447 0.44148 0.44871 0.45938 0.46780 0.47327 0.48158 0.49107 0.50554 0.51909 0.53390 0.53709 0.55107 0.57273 0.57808 0.60915 0.62741 0.63444 0.63983 0.64523 0.68459 0.70194 0.70975 0.74159 0.74756 0.77392 0.79564 0.81768 0.83240 0.84261 0.85446 0.86028 0.89496 0.90671 0.91501 0.92808 0.96207 0.96575 0.97638 0.99121 1.00139 1.01139 1.02325 1.03847 1.04390 1.08625 1.08925 1.11179 1.12208 1.13403 1.14197 1.15614 1.16327 1.18958 1.21145 1.22245 1.26079 1.28325 1.33699 1.37633 1.41710 1.43345 1.47487 1.50481 1.59954 1.71726 22.29815 22.44733 22.47086 22.51086 22.53615 22.57567 22.58458 22.60634 22.61183 22.64773 22.65070 22.68509 22.69786 22.78373 31.48298 31.54222 31.58147 41.57539 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 O N N N 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 -0.273312 -0.197671 -0.265055 -0.062962 -0.064104 -0.416362 -0.412801 -0.404088 -0.414592 -0.380745 0.207683 0.140813 0.127004 0.095041 -0.326103 -0.362416 -0.256192 -0.209530 0.244407 0.207569 0.209849 0.255180 0.259684 0.212989 0.263225 0.228409 0.197908 0.209240 0.211996 0.265390 0.253436 0.229064 0.227049 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 O N N N C C C C C C C C C C C C C C -0.273312 -0.197671 -0.265055 -0.062962 0.180302 0.001056 0.102064 0.072125 0.011725 0.040490 0.207683 0.140813 0.127004 0.095041 -0.060714 -0.108981 -0.027129 0.017518 0.00000 2.03641624e+00 -6.12946435e-01 -8.33271175e-02 2.70738817e+02 9.57633584e+00 1.76925580e+02 -8.74262988e+00 1.80001462e+00 9.23923448e+01 -17.4634 -6.1333 0.0008 0.0009 0.0009 4.6893 23.1987 76.4762 95.9251 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 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 3.7892 76.4389 95.9125 131.1157 145.4003 180.1119 224.3150 242.5854 281.3177 288.4315 310.4564 317.1665 379.1317 431.5539 438.0902 449.5360 476.4456 513.4835 536.8369 558.7151 605.1340 645.1494 650.5868 675.6158 686.7391 726.0749 775.1372 780.0478 788.9875 823.0255 847.0681 872.9732 882.6714 886.8202 903.3368 948.9008 969.5153 973.2177 987.3468 994.8812 1025.4676 1057.5487 1072.4947 1080.8678 1095.5207 1100.1366 1132.8792 1151.2335 1157.5538 1177.3671 1187.9445 1201.0518 1242.0188 1252.9556 1256.6109 1263.9068 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