Gaussian 09 GINC-KIMIK2063 CBGUSER 000228413 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7221.inp" -scrdir="/scratch/" chk=000228413.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228413 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 30 12 18 12 5 6 7 8 19 20 9 21 22 11 12 23 10 24 25 10 26 27 28 29 13 14 15 31 16 32 17 33 17 34 35 36 37 38 1.4409 0.9732 1.3788 1.4528 1.2076 1.5346 1.5406 1.5746 1.5333 1.1118 1.1066 1.5344 1.1096 1.1039 1.5096 1.5167 1.1269 1.5344 1.11 1.1051 1.535 1.1054 1.1085 1.1065 1.1057 1.4046 1.4028 1.3972 1.0882 1.397 1.0948 1.3984 1.089 1.3983 1.0895 1.0881 1.095 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 11 11 12 5 5 5 10 10 24 6 6 6 10 10 26 8 8 8 9 9 28 7 7 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37 1 2 4 4 4 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 16 16 16 17 17 17 18 18 18 18 18 18 30 18 5 6 7 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 14 3 7 7 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 112.0719 116.8108 104.4072 110.5931 105.5447 112.5826 113.4379 109.9015 111.0918 109.5242 109.6302 109.8339 110.2575 106.3897 111.0248 109.1554 111.0218 109.4877 110.0657 105.946 113.1247 110.1678 106.7562 110.9105 108.6939 106.8995 111.4457 108.9138 109.7879 109.7384 110.357 106.4621 111.2227 109.8048 109.5467 110.2244 109.4256 106.5002 110.6096 110.0323 109.971 110.0562 109.9419 106.1345 118.9472 121.5514 119.5014 121.8879 107.5824 130.5119 120.1085 120.3228 119.5683 120.127 120.019 119.8503 120.2441 119.7965 119.9591 120.2833 119.6911 120.0255 119.7331 120.1266 120.1399 110.1199 108.7737 102.7677 110.7629 112.0525 112.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 12 12 23 23 4 4 11 11 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 14 14 7 7 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 12 12 18 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 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 17 17 17 17 5 6 7 3 7 36 37 38 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 12 23 11 12 23 11 12 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 13 14 13 14 13 14 2 3 2 3 2 3 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -163.9071 -42.5701 76.2436 -2.9632 178.4234 50.4235 -71.1291 169.9619 66.8784 -54.6291 -171.0098 -53.1313 -174.6389 68.9805 -178.7318 59.7606 -56.62 -63.0824 176.1299 59.7025 53.2858 -67.5019 176.0707 -179.2177 59.9946 -56.4328 178.0839 53.3135 -62.4081 64.376 -60.3944 -176.116 -62.6429 172.5867 56.8651 54.8736 -66.3349 177.4571 176.1998 54.9913 -61.2167 -66.873 171.9185 55.7105 -55.0203 -177.2969 66.0755 65.5711 -56.7055 -173.3331 -178.3557 59.3677 -57.2599 96.4182 -83.5635 -139.2153 40.803 -21.97 158.0483 -117.6521 63.8965 116.3175 -62.134 -2.0207 179.5279 -57.0861 64.7237 -178.7115 63.6405 -174.5497 -57.9849 -179.3421 -57.5324 59.0325 57.1511 -64.6446 178.7936 179.1845 57.3889 -59.1729 -64.0157 174.1887 57.6269 -179.4066 0.8297 0.5755 -179.1882 179.4838 -1.219 -0.4978 178.7994 -0.2296 179.9555 179.5358 -0.279 0.0739 179.9313 -179.2245 0.633 -0.1971 -179.9651 179.6174 -0.1506 0.2752 -179.9568 -179.5817 0.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10209 LenP2D= 33487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.57D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00445 0.00502 0.00531 0.00605 0.00627 0.00825 0.00990 0.01608 0.01848 0.01994 0.02021 0.02060 0.02080 0.02108 0.02111 0.02116 0.02118 0.02121 0.02196 0.03664 0.03784 0.03927 0.04146 0.04268 0.04771 0.04837 0.04992 0.05106 0.05488 0.05705 0.05761 0.06156 0.06525 0.06790 0.07836 0.07973 0.08045 0.08088 0.08148 0.08188 0.08433 0.08736 0.10167 0.10574 0.11997 0.12131 0.14280 0.14584 0.15768 0.15947 0.16000 0.16000 0.16003 0.16010 0.16028 0.16049 0.16182 0.17733 0.19429 0.20538 0.21297 0.21580 0.22014 0.22063 0.23628 0.24661 0.25352 0.27047 0.27512 0.27771 0.27881 0.28348 0.28877 0.28981 0.29467 0.30993 0.31316 0.31794 0.32476 0.32612 0.32724 0.32784 0.33001 0.33061 0.33096 0.33130 0.33158 0.33486 0.33958 0.34275 0.34320 0.34620 0.34890 0.34963 0.35023 0.35358 0.35503 0.38521 0.41592 0.42045 0.44969 0.45398 0.45944 0.46377 0.48353 0.52359 0.90318 RFO step: Lambda=-5.96271925D-07. 1 2 3 0.00168831 0.00000302 0.00000000 0.00000285 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.81311 1.87559 2.64649 2.80480 2.36402 2.91226 2.92954 3.00764 2.92426 2.08672 2.09052 2.92373 2.09252 2.09878 2.89037 2.88606 2.09314 2.92235 2.09040 2.09209 2.92196 2.09259 2.09247 2.09862 2.09218 2.68247 2.68376 2.66941 2.07362 2.66900 2.06785 2.67134 2.07094 2.67215 2.07103 2.07079 2.08355 2.08408 2.07675 1.89833 2.01335 1.83291 1.91529 1.86436 1.93886 1.98939 1.91879 1.95014 1.90580 1.88935 1.93017 1.90908 1.87741 1.95189 1.89798 1.90939 1.91186 1.92442 1.86613 2.01032 1.89301 1.83776 1.97869 1.88359 1.84816 1.94366 1.90134 1.90674 1.90929 1.92705 1.87427 1.94037 1.91024 1.90446 1.93037 1.90277 1.87426 1.93081 1.91090 1.92474 1.91012 1.92076 1.86531 2.07417 2.13946 2.06955 2.13688 1.91539 2.23081 2.11184 2.08495 2.08638 2.10190 2.08323 2.09777 2.09454 2.09156 2.09706 2.10420 2.08567 2.09331 2.08428 2.09884 2.10004 1.92303 1.91818 1.83046 1.90690 1.94210 1.94221 3.04671 -1.15123 0.92816 -0.04585 3.08103 1.01894 -1.08331 3.11059 1.12508 -1.01577 -3.05483 -0.94436 -3.08520 1.15892 -3.12360 1.01874 -1.02033 -1.07449 3.09512 1.06273 0.94460 -1.16897 3.08182 -3.12012 1.04949 -0.98290 3.03374 0.79535 -1.17672 1.01759 -1.22080 3.09032 -1.17232 2.87248 0.90041 0.96995 -1.13743 3.10320 3.09683 0.98945 -1.05311 -1.12176 3.05405 1.01148 -0.96537 -3.10301 1.13386 1.14014 -0.99750 -3.04381 -3.09399 1.05156 -0.99476 1.70334 -1.43416 -2.38492 0.76076 -0.34370 2.80198 -1.79754 1.32832 2.22948 -0.92784 0.16761 -2.98971 -0.97915 1.12737 -3.10814 1.12355 -3.05311 -1.00543 -3.10063 -0.99411 1.05357 0.97652 -1.13046 3.10784 3.10248 0.99550 -1.04938 -1.12371 3.05250 1.00762 -3.12568 0.02218 0.01199 -3.12334 3.12836 -0.03895 -0.00915 3.10673 -0.00554 -3.13957 3.12979 -0.00424 -0.00009 3.13678 -3.11575 0.02111 -0.00390 -3.13755 3.13011 -0.00354 0.00670 3.14034 -3.13014 0.00350 -0.00014 0.00003 0.00033 -0.00014 0.00010 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00007 -0.00009 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00018 -0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00011 -0.00003 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00000 0.00006 0.00000 -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 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 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0.00003 -0.00098 0.00023 -0.00078 0.00013 0.00012 0.00013 0.00000 -0.00001 0.00000 -0.00007 -0.00008 -0.00007 -0.00022 -0.00020 -0.00018 -0.00023 -0.00021 -0.00019 -0.00024 -0.00023 -0.00020 -0.00005 -0.00020 -0.00013 -0.00028 0.00015 -0.00034 0.00024 -0.00025 -0.00005 -0.00007 0.00010 0.00008 -0.00017 -0.00029 0.00033 0.00021 0.00012 0.00006 0.00015 0.00008 -0.00002 0.00005 0.00010 0.00017 -0.00090 0.00010 0.00144 -0.00064 0.00004 0.00013 0.00023 0.00021 0.00004 0.00002 -0.00013 0.00014 0.00000 0.00003 -0.00024 -0.00025 -0.00003 0.00008 -0.00005 -0.00001 0.00016 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00004 0.00003 0.00001 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00014 0.00007 0.00007 -0.00011 -0.00096 0.00016 0.00033 0.00029 -0.00019 0.00000 -0.00050 -0.00008 0.00009 -0.00046 0.00008 0.00001 0.00037 -0.00004 -0.00007 -0.00011 0.00000 0.00002 0.00022 0.00062 -0.00014 -0.00019 -0.00017 -0.00007 -0.00011 0.00001 -0.00009 0.00002 -0.00004 -0.00005 0.00015 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-0.00013 -0.00022 -0.00010 0.00003 -0.00007 -0.00017 -0.00026 0.00010 0.00001 0.00036 -0.00004 0.00008 -0.00032 -0.00018 -0.00015 -0.00009 -0.00006 -0.00018 -0.00030 0.00022 0.00010 0.00008 0.00015 0.00005 0.00012 0.00010 0.00003 0.00022 0.00015 2.81221 1.87569 2.64793 2.80416 2.36405 2.91239 2.92977 3.00785 2.92429 2.08674 2.09039 2.92387 2.09253 2.09881 2.89013 2.88582 2.09311 2.92243 2.09036 2.09208 2.92212 2.09256 2.09245 2.09861 2.09215 2.68249 2.68375 2.66937 2.07365 2.66903 2.06785 2.67140 2.07094 2.67213 2.07104 2.07078 2.08370 2.08415 2.07682 1.89821 2.01240 1.83307 1.91563 1.86465 1.93867 1.98939 1.91828 1.95006 1.90590 1.88889 1.93024 1.90909 1.87778 1.95185 1.89791 1.90928 1.91186 1.92444 1.86634 2.01094 1.89287 1.83756 1.97853 1.88352 1.84805 1.94367 1.90125 1.90676 1.90925 1.92700 1.87442 1.94028 1.91013 1.90450 1.93043 1.90278 1.87435 1.93086 1.91087 1.92471 1.90995 1.92082 1.86544 2.07415 2.13949 2.06954 2.13648 1.91510 2.23148 2.11186 2.08484 2.08647 2.10190 2.08334 2.09765 2.09453 2.09154 2.09708 2.10421 2.08558 2.09339 2.08427 2.09881 2.10008 1.92313 1.91865 1.83045 1.90669 1.94180 1.94218 3.04810 -1.14980 0.92934 -0.04526 3.08065 1.02398 -1.07839 3.11532 1.12508 -1.01587 -3.05517 -0.94474 -3.08569 1.15820 -3.12315 1.01908 -1.02021 -1.07436 3.09533 1.06278 0.94501 -1.16849 3.08215 -3.12024 1.04945 -0.98310 3.03281 0.79426 -1.17752 1.01628 -1.22226 3.08915 -1.17296 2.87168 0.89990 0.97015 -1.13713 3.10336 3.09714 0.98987 -1.05283 -1.12095 3.05496 1.01226 -0.96552 -3.10311 1.13369 1.13987 -0.99772 -3.04411 -3.09399 1.05162 -0.99477 1.70253 -1.43525 -2.38553 0.75987 -0.34459 2.80081 -1.79692 1.32791 2.22952 -0.92884 0.16790 -2.99046 -0.97911 1.12720 -3.10818 1.12346 -3.05341 -1.00561 -3.10059 -0.99428 1.05353 0.97643 -1.13043 3.10778 3.10223 0.99537 -1.04961 -1.12380 3.05253 1.00755 -3.12585 0.02192 0.01209 -3.12333 3.12872 -0.03899 -0.00907 3.10640 -0.00572 -3.13972 3.12970 -0.00430 -0.00027 3.13647 -3.11552 0.02122 -0.00382 -3.13740 3.13015 -0.00342 0.00680 3.14037 -3.12992 0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000035 0.009562 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.451390e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18 4 30 12 18 12 5 6 7 8 19 20 9 21 22 11 12 23 10 24 25 10 26 27 28 29 13 14 15 31 16 32 17 33 17 34 35 36 37 38 1.4886 0.9925 1.4005 1.4842 1.251 1.5411 1.5502 1.5916 1.5475 1.1042 1.1063 1.5472 1.1073 1.1106 1.5295 1.5272 1.1076 1.5464 1.1062 1.1071 1.5462 1.1074 1.1073 1.1105 1.1071 1.4195 1.4202 1.4126 1.0973 1.4124 1.0943 1.4136 1.0959 1.414 1.0959 1.0958 1.1026 1.1028 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 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 4 12 1 1 1 5 5 6 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 11 11 12 5 5 5 10 10 24 6 6 6 10 10 26 8 8 8 9 9 28 7 7 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 36 36 37 1 2 4 4 4 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 16 16 16 17 17 17 18 18 18 18 18 18 30 18 5 6 7 6 7 7 8 19 20 19 20 20 9 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 14 14 3 7 7 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 36 37 38 37 38 38 108.7662 115.3566 105.0181 109.7383 106.8201 111.0888 113.9837 109.9384 111.735 109.1946 108.252 110.5906 109.3823 107.5678 111.8351 108.7463 109.4 109.5417 110.2609 106.9211 115.1827 108.4615 105.2958 113.3708 107.922 105.8919 111.3638 108.9389 109.2482 109.3942 110.4119 107.3877 111.175 109.4486 109.1173 110.6018 109.021 107.3871 110.6273 109.4866 110.2796 109.442 110.0516 106.8746 118.8412 122.5819 118.5765 122.4339 109.7436 127.8162 120.9994 119.4586 119.541 120.4301 119.36 120.1934 120.0082 119.8378 120.1526 120.5616 119.5001 119.9378 119.4204 120.2546 120.3234 110.1817 109.9039 104.8774 109.2572 111.2741 111.2805 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 18 18 12 12 12 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 12 12 23 23 4 4 11 11 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 14 14 7 7 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 12 12 18 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 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 17 17 17 5 6 7 3 7 36 37 38 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 11 12 23 11 12 23 11 12 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 13 14 13 14 13 14 2 3 2 3 2 3 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 174.5634 -65.9608 53.1799 -2.6268 176.5298 58.3812 -62.0692 178.2237 64.4623 -58.1992 -175.029 -54.1076 -176.7691 66.401 -178.9691 58.3694 -58.4604 -61.5638 177.3373 60.8898 54.1217 -66.9771 176.5754 -178.7698 60.1313 -56.3161 173.8203 45.57 -67.4209 58.3035 -69.9468 177.0623 -67.1688 164.5808 51.5899 55.574 -65.1697 177.8001 177.4352 56.6915 -60.3388 -64.2723 174.984 57.9537 -55.3116 -177.7892 64.9655 65.3252 -57.1523 -174.3976 -177.2725 60.25 -56.9953 97.5942 -82.1715 -136.646 43.5883 -19.6926 160.5417 -102.9917 76.1072 127.74 -53.1612 9.6034 -171.2978 -56.1012 64.5933 -178.0831 64.3749 -174.9306 -57.607 -177.6528 -56.9583 60.3653 55.9505 -64.7705 178.0662 177.7591 57.0381 -60.1251 -64.3836 174.8953 57.7321 -179.0882 1.2706 0.6869 -178.9542 179.242 -2.2314 -0.5243 178.0023 -0.3172 -179.8841 179.3236 -0.2432 -0.0049 179.724 -178.5192 1.2097 -0.2236 -179.7684 179.3419 -0.2029 0.3836 179.9281 -179.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292806 0.000000 3.399357 2.262397 0.000000 1.440931 3.441900 3.149886 0.000000 2.351982 4.272651 3.080191 1.534644 0.000000 2.451837 4.620139 4.614711 1.540641 2.558238 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0.86056 0.09239 0.25824 0.10606 1.17425 0.81413 0.72088 0.64524 0.88235 0.90265 0.89387 0.08208 0.21399 0.19766 1.17424 0.81380 0.71564 0.73241 0.87958 0.86836 0.91246 0.05226 0.08787 0.21149 1.17426 0.81423 0.72114 0.63417 0.86293 0.89633 0.90791 0.08879 0.14175 0.16837 1.17427 0.81422 0.72173 0.62590 0.86253 0.92120 0.88057 0.10107 0.19410 0.10392 1.17428 0.81426 0.72396 0.61592 0.91308 0.89034 0.85976 0.18452 0.15086 0.07051 1.17435 0.81389 0.75362 0.38551 0.80803 0.87252 0.92387 0.13543 -0.06126 -0.26355 1.17456 0.81374 0.80187 0.26222 0.75869 0.85947 0.84823 0.14514 0.08038 0.04265 1.17435 0.81400 0.75290 0.53124 0.80920 0.89435 0.92907 0.20550 0.10372 0.21766 1.17434 0.81396 0.75194 0.54955 0.79836 0.91089 0.92674 0.17437 0.12227 0.15834 1.17438 0.81410 0.75450 0.51695 0.79804 0.89940 0.92606 0.18543 0.12920 0.04622 1.17438 0.81407 0.75392 0.52692 0.79770 0.89110 0.93477 0.19633 0.03667 0.13919 1.17438 0.81414 0.75487 0.52560 0.80459 0.90489 0.91301 0.22119 0.14975 -0.01634 1.17432 0.81431 0.75305 0.66395 0.93190 0.75132 0.96904 0.18181 0.08981 0.18232 0.50821 0.22972 0.51460 0.25602 0.51175 0.24139 0.51709 0.28638 0.50434 0.24275 0.51022 0.26814 0.51605 0.28682 0.51574 0.28750 0.51286 0.28532 0.51478 0.29089 0.51625 0.27965 0.49630 0.17208 0.52102 0.23980 0.51202 0.19877 0.51980 0.25139 0.51938 0.24968 0.51961 0.24795 0.51250 0.24597 0.51419 0.24582 0.51578 0.25435 0.1049 -0.7007 -2.2831 2.3905 -106.6847 -99.5898 -103.0822 1.9617 2.3040 -4.3347 -3.5658 3.5291 0.0367 1.9617 2.3040 -4.3347 -1.1404 45.9018 -26.7878 41.8936 9.8133 -4.7635 -2.7751 -2.4916 -20.8502 -3.1072 -2940.3889 -2164.2245 -745.1198 80.0037 29.6323 72.6054 15.1013 26.4230 17.7353 -785.2525 -593.8916 -517.5221 -15.0423 -1.2923 -23.4248 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057122 0.000000 3.442333 2.324971 0.000000 1.488634 3.344092 3.220175 0.000000 2.404155 4.284138 3.264201 1.541103 0.000000 2.485568 4.506447 4.696252 1.550244 2.549021 0.000000 2.473928 2.395579 2.498050 1.591574 2.627185 2.572767 0.000000 2.932735 5.504803 4.645737 2.556528 1.547450 2.976540 3.998029 0.000000 3.003018 5.680876 5.742248 2.565379 2.982128 1.547171 3.964622 2.543043 0.000000 3.561611 6.282839 5.764780 2.997119 2.555307 2.552028 4.478697 1.546441 1.546233 0.000000 3.874771 3.573667 3.114453 2.635184 3.174987 3.186370 1.529519 4.604599 4.613887 4.930782 0.000000 2.742043 1.400461 1.250983 2.530815 3.159287 3.882356 1.527239 4.548544 5.078066 5.417828 2.554433 0.000000 4.779033 4.465841 4.460323 3.529114 4.275758 3.492287 2.539502 5.533066 4.955305 5.498717 1.419501 3.741592 0.000000 4.677989 4.308795 3.041844 3.444840 3.355431 4.193723 2.587631 4.806282 5.424563 5.353729 1.420185 3.062328 2.441413 0.000000 6.103548 5.723938 5.439274 4.765525 5.245145 4.634229 3.850667 6.456440 5.972737 6.344436 2.464924 4.922800 1.412593 2.826619 0.000000 6.022474 5.598024 4.347547 4.700753 4.524079 5.181561 3.878101 5.844586 6.366693 6.218767 2.458369 4.423844 2.814696 1.412373 2.441636 0.000000 6.636837 6.208503 5.398402 5.252588 5.352127 5.372125 4.379517 6.595483 6.612281 6.671717 2.850676 5.204186 2.447666 2.454642 1.413612 1.414040 0.000000 4.049526 1.484238 2.722572 4.584525 5.270533 5.868364 3.771851 6.414661 6.914698 7.391223 4.845617 2.438153 5.820007 5.315289 6.990925 6.572541 7.323257 0.000000 2.611154 3.973423 2.548322 2.171026 1.104246 3.500414 2.849489 2.194508 3.980016 3.516086 3.482141 2.809083 4.779076 3.414933 5.740096 4.663159 5.695982 4.699886 0.000000 3.368780 4.826235 3.581311 2.160256 1.106254 2.821180 2.836164 2.180513 3.389420 2.828157 2.803151 3.560045 3.816339 2.709510 4.548067 3.666336 4.488773 5.876004 1.783419 0.000000 3.435210 5.034030 4.972988 2.175492 2.835902 1.107315 2.787887 3.398843 2.183117 2.835949 2.820378 4.242711 2.870084 3.736560 3.795876 4.485050 4.515548 6.440231 3.837319 2.658171 0.000000 2.738267 4.371093 5.087672 2.186445 3.505868 1.110627 2.767368 3.978945 2.194842 3.516699 3.504811 4.068876 3.540610 4.739487 4.769218 5.714047 5.733510 5.778751 4.333266 3.829905 1.782000 0.000000 2.712922 2.325937 3.307592 2.165663 3.525613 2.674016 1.107643 4.720528 4.127129 4.975975 2.146850 2.117959 2.591870 3.444561 3.995812 4.590962 4.818283 3.809829 3.836817 3.796673 2.988234 2.400195 0.000000 2.606968 5.387274 4.769094 2.832393 2.174721 3.379828 4.313627 1.106193 2.814423 2.179735 5.212926 4.642744 6.188713 5.526555 7.244022 6.686196 7.465666 6.154337 2.498328 3.086822 4.070003 4.199375 4.923053 0.000000 3.921604 6.282790 5.072983 3.506828 2.179395 3.980183 4.799525 1.107085 3.508274 2.193472 5.214470 5.216914 6.199736 5.131269 6.971849 6.040772 6.903872 7.076877 2.526885 2.494052 4.224572 5.027169 5.635969 1.783602 0.000000 4.010674 6.544811 6.727507 3.518012 3.987218 2.181941 4.751754 3.510110 1.107351 2.195911 5.229387 5.995760 5.297141 6.098305 6.190319 6.888009 6.933257 7.841354 5.028917 4.216452 2.494838 2.527524 4.770602 3.829387 4.360328 0.000000 2.688475 5.575133 5.876625 2.841372 3.382762 2.177603 4.283638 2.809324 1.107286 2.175529 5.223545 5.181028 5.662579 6.091188 6.804017 7.163907 7.483152 6.692571 4.199389 4.060538 3.091269 2.501391 4.339473 2.627472 3.823008 1.784691 0.000000 4.309752 6.730607 6.026894 3.401689 2.834030 2.830982 4.664549 2.184163 2.183403 1.110540 4.762131 5.731466 5.198107 5.044161 5.826471 5.689243 6.053667 7.905472 3.844855 2.655871 2.664096 3.846858 5.223165 3.094952 2.508371 2.511041 3.091917 0.000000 4.320068 7.205326 6.711822 4.004230 3.516586 3.512262 5.534284 2.191821 2.188717 1.107136 6.037522 6.403307 6.579990 6.431659 7.398129 7.266589 7.715492 8.246119 4.360384 3.838196 3.843255 4.358110 5.987376 2.506938 2.540600 2.538415 2.498811 1.781250 0.000000 0.992520 2.754056 3.809173 2.037590 3.279593 2.707570 2.575677 3.854386 3.385302 4.263599 4.057103 2.864707 4.772230 5.065319 6.163355 6.390564 6.863667 3.817634 3.504242 4.138817 3.686552 2.540782 2.396646 3.517718 4.880331 4.240552 2.978176 4.990312 5.003349 0.000000 4.688232 4.449065 4.959166 3.614239 4.671150 3.296095 2.724334 5.802260 4.769650 5.602918 2.179712 4.017017 1.097310 3.436955 2.174397 3.911939 3.438856 5.875135 5.258016 4.402681 2.824666 3.009906 2.330282 6.343838 6.606305 4.993503 5.384193 5.419979 6.638311 4.482454 0.000000 4.505770 4.155802 2.370944 3.470807 3.063079 4.528573 2.800801 4.516575 5.613548 5.358930 2.176743 2.805617 3.433168 1.094257 3.920624 2.178697 3.445432 4.941737 2.793158 2.568033 4.268354 5.172249 3.815166 5.151842 4.714441 6.425717 6.168055 5.167435 6.386666 5.022356 4.341329 0.000000 6.889092 6.517480 6.459182 5.584363 6.173365 5.221435 4.715615 7.293982 6.510668 7.004654 3.453677 5.851014 2.176431 3.922470 1.095893 3.437694 2.180731 7.814031 6.744782 5.493033 4.344904 5.207166 4.668558 8.079193 7.846917 6.561869 7.357571 6.448520 8.015182 6.855355 2.498881 5.016409 0.000000 6.763745 6.322537 4.767447 5.488279 5.059279 6.070533 4.757838 6.311464 7.146432 6.803059 3.446958 5.095168 3.910594 2.172626 3.436225 1.095939 2.178848 7.141312 5.057328 4.159018 5.390111 6.691248 5.560304 7.174914 6.327325 7.702431 7.944799 6.228081 7.799999 7.218994 5.007811 2.502457 4.346128 0.000000 7.715908 7.264468 6.397703 6.312974 6.332943 6.354937 5.475277 7.509960 7.528859 7.524018 3.946487 6.269372 3.442189 3.447620 2.181757 2.182879 1.095812 8.338679 6.676426 5.403574 5.431902 6.717483 5.890345 8.428672 7.736831 7.770372 8.448201 6.808192 8.528558 7.951128 4.344876 4.350775 2.516205 2.514238 0.000000 4.855402 2.132553 2.664664 5.150847 5.679218 6.481787 4.138046 6.946422 7.616458 7.983789 4.918303 2.715224 5.910059 5.157430 6.927702 6.293204 7.100365 1.102568 5.020735 6.130122 6.910506 6.464404 4.300700 6.803111 7.505930 8.546812 7.509927 8.388048 8.889104 4.723770 6.112723 4.736065 7.777074 6.751758 8.050236 0.000000 3.835163 2.129265 2.743193 4.581106 5.049177 5.962622 4.111295 6.026103 6.809670 7.139612 5.288841 2.737947 6.403585 5.646832 7.598595 6.969090 7.849509 1.102847 4.351943 5.779927 6.626298 6.001652 4.318453 5.636187 6.613251 7.807370 6.494589 7.742579 7.905244 3.778336 6.508700 5.105174 8.482859 7.461926 8.880296 1.798333 0.000000 4.589493 2.061137 3.788228 5.261581 6.127552 6.392491 4.454776 7.200073 7.427875 8.069778 5.574745 3.318947 6.379206 6.200432 7.581092 7.427357 8.051007 1.098969 5.649354 6.772300 7.023075 6.126147 4.236728 6.863790 7.939941 8.290159 7.112324 8.636939 8.893046 4.144519 6.270589 5.932975 8.307703 8.059528 9.061108 1.817323 1.817624 0.000000 0.4420115 0.3802995 0.2543945 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10172 LenP2D= 33241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.820313624955 -807.846590360940 -0.026276735985 -808.101985460683 -0.255395099744 -807.998043337184 0.103942123499 -808.199561923999 -0.201518586814 -808.210184057258 -0.010622133260 -808.210615842804 -0.000431785546 -808.210687956574 -0.000072113769 -808.210691949862 -0.000003993288 -808.210763619272 -0.000071669410 -808.210763657188 -0.000000037916 -808.210764016064 -0.000000358875 -808.210764165405 -0.000000149342 -808.210764194653 -0.000000029248 -808.210764197483 -0.000000002830 -808.210764197655 -0.000000000171 -808.210764197658 -0.000000000003 -808.210764198 17 8.049782944756e+02 -4.682336927124e+03 1.670735215575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.12674403e-02 -2.75678216e-01 -8.98232342e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013890139 0.023043189 0.009140858 -0.000833518 -0.002539236 -0.018576772 0.002262027 0.011238962 0.067160854 0.012536870 -0.006567793 -0.000649597 0.003754431 0.001357383 0.008423762 0.000463652 -0.008280992 0.004484115 -0.001654559 -0.004398293 -0.007189285 -0.004746053 0.003743379 0.004667120 -0.005869596 -0.002073375 -0.004798991 -0.006921651 -0.000843320 0.001750122 -0.001001354 0.006112945 -0.005244556 -0.005180038 -0.012685538 -0.059493891 0.000268418 -0.000865817 -0.003198917 -0.000866691 0.005005915 0.010573795 0.001617928 -0.007525857 -0.007934142 0.002777274 -0.001691152 0.009084696 0.005181738 -0.008987052 0.002770925 0.003287566 0.003061325 -0.003748993 -0.001288846 -0.003828693 -0.004191502 -0.001389531 -0.000713345 -0.001555813 -0.001345231 0.001895766 0.000387996 0.002372990 0.003125321 -0.003738109 -0.001939976 -0.000748045 0.012913359 0.000900400 -0.002126589 -0.000596574 0.000455032 -0.000566804 0.001559428 0.000007254 -0.001150122 -0.001137652 -0.000336351 0.000267823 0.001064594 0.002223011 -0.001688240 0.000126645 -0.001416939 -0.000024502 -0.000186172 0.001204694 -0.000175683 -0.015303429 -0.001734117 0.002039122 -0.005077965 0.000361888 0.000048019 -0.000804251 0.001093192 -0.003371109 -0.003397919 0.001419643 -0.000731591 0.004076547 0.002724028 -0.004454217 0.001055227 0.003619514 0.002371719 0.004280051 -0.001128612 0.006322901 0.003120300 0.003011650 0.006403598 0.000184136 0.067160854 0.010033656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.222222641605 -808.222274553284 -0.000051911679 -808.222270743582 0.000003809702 -808.222275018876 -0.000004275294 -808.222275127426 -0.000000108550 -808.222275138425 -0.000000011000 -808.222275140037 -0.000000001612 -808.222275140099 -0.000000000062 -808.222275140143 -0.000000000044 -808.222275140 9 8.041434754008e+02 -4.645429205499e+03 1.652766937225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808399 -18.760940 -18.756949 -10.028755 -9.964025 -9.949168 -9.926318 -9.920869 -9.907906 -9.907493 -9.906747 -9.905446 -9.900374 -9.892951 -9.885480 -9.882299 -9.880333 -9.878537 -1.008052 -0.930458 -0.926390 -0.782355 -0.746991 -0.720924 -0.674791 -0.669698 -0.664809 -0.660105 -0.619186 -0.554812 -0.542261 -0.539508 -0.533030 -0.500801 -0.491391 -0.462255 -0.451074 -0.433616 -0.427215 -0.418450 -0.412805 -0.398973 -0.394180 -0.391942 -0.386701 -0.374478 -0.371131 -0.360721 -0.351419 -0.339537 -0.330291 -0.327658 -0.322511 -0.319896 -0.309696 -0.304253 -0.299467 -0.295011 -0.284352 -0.267432 -0.265612 -0.257706 -0.254023 -0.230712 -0.225418 -0.224212 -0.211513 -0.051635 -0.038248 -0.035004 0.038352 0.052827 0.078585 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13236 0.85939 0.94317 0.94094 1.28604 1.06522 1.08095 0.50339 0.35421 0.29855 1.13243 0.85924 0.95404 0.89209 1.22759 1.00577 1.17531 0.44535 0.19747 0.38421 1.13252 0.85915 0.97446 0.86092 1.05121 1.26318 1.06581 0.37985 0.42456 0.23109 1.17457 0.81384 0.74332 0.51493 0.82851 0.73138 0.90869 -0.06306 -0.05657 0.04036 1.17424 0.81413 0.72061 0.65875 0.88277 0.93728 0.86008 0.09722 0.23907 0.10829 1.17429 0.81413 0.72202 0.64503 0.87585 0.90013 0.88868 0.08294 0.20773 0.18688 1.17426 0.81382 0.71473 0.74233 0.86927 0.85975 0.92304 0.06215 0.10160 0.18507 1.17428 0.81424 0.72144 0.63900 0.85250 0.90247 0.90310 0.08302 0.15479 0.16219 1.17429 0.81423 0.72200 0.63378 0.85467 0.92499 0.87595 0.10070 0.18210 0.10595 1.17431 0.81427 0.72356 0.62309 0.90865 0.88799 0.85532 0.17808 0.15929 0.06954 1.17439 0.81394 0.75130 0.41775 0.80247 0.86343 0.91548 0.13874 -0.06387 -0.25078 1.17467 0.81374 0.80215 0.29414 0.73709 0.85543 0.82585 0.15942 0.06698 0.03723 1.17439 0.81402 0.75237 0.55200 0.80111 0.88809 0.92269 0.21399 0.10173 0.21116 1.17438 0.81398 0.75274 0.56468 0.78878 0.90723 0.91968 0.17488 0.11359 0.15363 1.17441 0.81414 0.75429 0.52699 0.79223 0.89391 0.91922 0.19024 0.12570 0.04612 1.17441 0.81410 0.75391 0.53583 0.79181 0.88435 0.92896 0.20177 0.03067 0.13666 1.17442 0.81416 0.75504 0.53803 0.79668 0.90045 0.90516 0.22274 0.14580 -0.01068 1.17437 0.81433 0.75135 0.67441 0.94547 0.72261 0.96186 0.18803 0.08955 0.18665 0.51196 0.23520 0.51383 0.26486 0.51279 0.25289 0.51452 0.29684 0.51185 0.24134 0.51160 0.26396 0.51500 0.29140 0.51476 0.29368 0.51190 0.27709 0.51345 0.29802 0.51534 0.28111 0.48776 0.17696 0.51690 0.25295 0.51118 0.20669 0.51622 0.25815 0.51608 0.25706 0.51592 0.25504 0.50959 0.24613 0.50953 0.24344 0.51332 0.25647 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.464230 -0.273505 -0.242727 0.364021 -0.492436 -0.497674 -0.446022 -0.407025 -0.388657 -0.394105 0.437152 0.233281 -0.431549 -0.363568 -0.237261 -0.252462 -0.241801 -0.508626 0.252837 0.221315 0.234317 0.188643 0.246807 0.224444 0.193601 0.191563 0.211009 0.188528 0.203542 0.335283 0.230146 0.282128 0.225625 0.226851 0.229036 0.244281 0.247031 0.230208 0.00000 1.37945921e-01 -1.81926015e-01 -8.59304717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3506 -0.4624 -2.1841 2.2599 -109.2172 -96.8912 -103.7333 1.7908 0.3804 -4.7783 -5.9366 6.3894 -0.4527 1.7908 0.3804 -4.7783 -7.5008 61.7029 -23.9161 44.1174 4.5247 -2.6900 -1.9789 -1.4384 -23.6636 -6.9024 -2980.0887 -2234.0946 -764.7691 138.6125 1.2885 133.3775 38.0015 4.5796 57.1324 -821.9364 -610.3642 -538.4493 -0.1414 -11.5012 -3.4526 0 -808.2222751 7.818E-9 6.787E-5 -4.4137379,4.7503358,-0.3365979,1.3313809,0.2828445,-3.5525334 C01 [X(C15H20O3)] 0.1379459 -0.181926 -0.8593047 @ 0.000049891 -0.000082216 0.000121346 0.000108142 0.000330866 -0.000309911 -0.000003229 0.000081016 0.000085044 -0.000008883 0.000171527 -0.000044446 -0.000019164 0.000014960 0.000052386 0.000007056 -0.000031443 -0.000035512 -0.000011767 -0.000022808 0.000066713 0.000000676 0.000031347 0.000043081 -0.000033043 0.000006691 -0.000044686 -0.000036836 -0.000026983 0.000049519 0.000002118 0.000051831 -0.000034885 -0.000017615 -0.000382793 0.000149430 0.000022663 -0.000006635 -0.000003110 -0.000008198 -0.000017412 0.000003907 -0.000009615 0.000005706 -0.000009102 0.000002048 -0.000013275 -0.000028208 -0.000008991 0.000010856 0.000006340 -0.000091737 -0.000138666 0.000012696 0.000000039 0.000007559 0.000006293 -0.000024789 0.000016384 -0.000050384 0.000008376 -0.000004884 0.000019147 -0.000009719 0.000009380 0.000009808 -0.000004165 -0.000013683 -0.000021459 0.000015674 -0.000010637 -0.000003215 0.000007306 -0.000003207 0.000000998 0.000009272 0.000006272 0.000020684 0.000002040 0.000003165 0.000020479 0.000008711 0.000018511 -0.000000901 0.000011478 0.000017300 0.000010870 -0.000005004 -0.000029773 -0.000043431 -0.000015417 0.000005480 0.000000482 0.000028272 0.000002901 -0.000012701 -0.000015260 -0.000000781 -0.000002267 0.000005662 0.000005203 -0.000010298 -0.000006496 0.000002374 -0.000013868 0.000026692 -0.000002108 -0.000008913 0.000022419 0.000000331 0.000016094 -0.000008605 -0.000012354 -0.000018020 228.1586999999999 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228413 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11398.inp" -scrdir="/scratch/" chk=000228413-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228413 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000564 0.000116 0.093780 0.025657 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.401203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.2965016104 220 512 220 67 67 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 38 38 38 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057123 0.000000 3.442333 2.324971 0.000000 1.488634 3.344092 3.220175 0.000000 2.404156 4.284139 3.264201 1.541104 0.000000 2.485569 4.506447 4.696252 1.550244 2.549022 0.000000 2.473928 2.395579 2.498050 1.591574 2.627185 2.572767 0.000000 2.932735 5.504803 4.645738 2.556528 1.547450 2.976540 3.998029 0.000000 3.003018 5.680876 5.742248 2.565379 2.982129 1.547172 3.964623 2.543042 0.000000 3.561611 6.282840 5.764780 2.997120 2.555308 2.552028 4.478698 1.546440 1.546233 0.000000 3.874771 3.573667 3.114453 2.635184 3.174987 3.186369 1.529518 4.604599 4.613887 4.930782 0.000000 2.742043 1.400461 1.250983 2.530814 3.159286 3.882356 1.527239 4.548544 5.078066 5.417827 2.554433 0.000000 4.779033 4.465841 4.460323 3.529114 4.275758 3.492286 2.539502 5.533066 4.955304 5.498717 1.419501 3.741592 0.000000 4.677989 4.308795 3.041844 3.444839 3.355431 4.193722 2.587631 4.806282 5.424563 5.353729 1.420185 3.062328 2.441413 0.000000 6.103548 5.723938 5.439273 4.765525 5.245145 4.634228 3.850667 6.456440 5.972737 6.344436 2.464924 4.922800 1.412593 2.826618 0.000000 6.022474 5.598025 4.347547 4.700753 4.524079 5.181561 3.878101 5.844586 6.366693 6.218767 2.458370 4.423844 2.814696 1.412373 2.441636 0.000000 6.636837 6.208503 5.398402 5.252587 5.352127 5.372124 4.379517 6.595483 6.612281 6.671717 2.850676 5.204186 2.447666 2.454641 1.413612 1.414040 0.000000 4.049526 1.484238 2.722572 4.584525 5.270533 5.868364 3.771852 6.414661 6.914698 7.391223 4.845617 2.438153 5.820008 5.315289 6.990924 6.572541 7.323257 0.000000 2.611154 3.973423 2.548322 2.171026 1.104245 3.500414 2.849489 2.194509 3.980016 3.516087 3.482140 2.809082 4.779075 3.414933 5.740095 4.663159 5.695981 4.699886 0.000000 3.368781 4.826236 3.581311 2.160257 1.106255 2.821180 2.836164 2.180514 3.389421 2.828158 2.803151 3.560045 3.816339 2.709510 4.548066 3.666336 4.488772 5.876005 1.783419 0.000000 3.435209 5.034031 4.972988 2.175491 2.835902 1.107314 2.787886 3.398842 2.183117 2.835950 2.820377 4.242711 2.870084 3.736560 3.795876 4.485050 4.515548 6.440231 3.837319 2.658171 0.000000 2.738267 4.371093 5.087672 2.186444 3.505868 1.110627 2.767368 3.978944 2.194842 3.516699 3.504810 4.068876 3.540610 4.739487 4.769218 5.714047 5.733510 5.778751 4.333266 3.829906 1.782000 0.000000 2.712922 2.325937 3.307592 2.165663 3.525614 2.674016 1.107643 4.720528 4.127129 4.975976 2.146850 2.117959 2.591871 3.444561 3.995812 4.590962 4.818283 3.809829 3.836816 3.796674 2.988234 2.400195 0.000000 2.606968 5.387274 4.769094 2.832393 2.174720 3.379828 4.313626 1.106192 2.814423 2.179735 5.212925 4.642744 6.188713 5.526555 7.244021 6.686196 7.465665 6.154337 2.498328 3.086822 4.070002 4.199375 4.923053 0.000000 3.921604 6.282790 5.072983 3.506828 2.179395 3.980183 4.799526 1.107085 3.508274 2.193472 5.214470 5.216914 6.199736 5.131270 6.971849 6.040772 6.903872 7.076877 2.526886 2.494052 4.224572 5.027168 5.635969 1.783602 0.000000 4.010674 6.544812 6.727508 3.518012 3.987219 2.181942 4.751755 3.510109 1.107351 2.195911 5.229387 5.995760 5.297141 6.098305 6.190320 6.888010 6.933257 7.841354 5.028917 4.216453 2.494839 2.527525 4.770602 3.829387 4.360327 0.000000 2.688475 5.575133 5.876625 2.841372 3.382762 2.177603 4.283638 2.809324 1.107287 2.175530 5.223545 5.181027 5.662579 6.091188 6.804017 7.163907 7.483152 6.692571 4.199389 4.060539 3.091269 2.501391 4.339472 2.627473 3.823009 1.784691 0.000000 4.309752 6.730608 6.026894 3.401689 2.834031 2.830982 4.664549 2.184163 2.183403 1.110540 4.762131 5.731466 5.198107 5.044162 5.826471 5.689243 6.053667 7.905472 3.844855 2.655872 2.664095 3.846858 5.223165 3.094952 2.508371 2.511041 3.091917 0.000000 4.320069 7.205326 6.711822 4.004231 3.516587 3.512262 5.534284 2.191820 2.188717 1.107136 6.037522 6.403307 6.579990 6.431659 7.398129 7.266590 7.715492 8.246119 4.360384 3.838196 3.843255 4.358110 5.987376 2.506938 2.540599 2.538415 2.498811 1.781250 0.000000 0.992520 2.754056 3.809174 2.037590 3.279593 2.707570 2.575677 3.854386 3.385303 4.263599 4.057103 2.864708 4.772230 5.065319 6.163355 6.390564 6.863667 3.817635 3.504242 4.138818 3.686552 2.540781 2.396646 3.517718 4.880332 4.240552 2.978176 4.990312 5.003349 0.000000 4.688232 4.449065 4.959166 3.614239 4.671150 3.296095 2.724333 5.802260 4.769650 5.602918 2.179711 4.017017 1.097310 3.436954 2.174397 3.911939 3.438856 5.875135 5.258016 4.402681 2.824666 3.009906 2.330282 6.343838 6.606305 4.993503 5.384193 5.419979 6.638311 4.482454 0.000000 4.505770 4.155802 2.370943 3.470806 3.063079 4.528572 2.800801 4.516575 5.613548 5.358930 2.176743 2.805616 3.433168 1.094257 3.920624 2.178697 3.445431 4.941737 2.793157 2.568032 4.268353 5.172248 3.815166 5.151841 4.714441 6.425717 6.168054 5.167434 6.386666 5.022356 4.341328 0.000000 6.889092 6.517480 6.459181 5.584363 6.173365 5.221434 4.715615 7.293982 6.510668 7.004654 3.453677 5.851014 2.176431 3.922470 1.095893 3.437694 2.180731 7.814031 6.744782 5.493033 4.344904 5.207166 4.668559 8.079193 7.846917 6.561869 7.357571 6.448520 8.015182 6.855355 2.498882 5.016409 0.000000 6.763745 6.322537 4.767447 5.488279 5.059280 6.070533 4.757838 6.311465 7.146432 6.803059 3.446959 5.095167 3.910594 2.172626 3.436225 1.095939 2.178847 7.141312 5.057328 4.159017 5.390111 6.691248 5.560304 7.174914 6.327325 7.702432 7.944799 6.228081 7.799999 7.218994 5.007811 2.502458 4.346128 0.000000 7.715908 7.264468 6.397703 6.312973 6.332943 6.354937 5.475277 7.509960 7.528859 7.524018 3.946487 6.269372 3.442188 3.447619 2.181757 2.182879 1.095813 8.338679 6.676425 5.403573 5.431902 6.717483 5.890345 8.428671 7.736831 7.770372 8.448201 6.808192 8.528558 7.951128 4.344876 4.350774 2.516204 2.514238 0.000000 4.855402 2.132553 2.664664 5.150847 5.679218 6.481787 4.138047 6.946422 7.616459 7.983789 4.918303 2.715225 5.910059 5.157430 6.927701 6.293204 7.100365 1.102569 5.020734 6.130122 6.910505 6.464404 4.300700 6.803111 7.505930 8.546812 7.509927 8.388048 8.889104 4.723770 6.112723 4.736065 7.777074 6.751758 8.050236 0.000000 3.835164 2.129265 2.743193 4.581106 5.049177 5.962622 4.111296 6.026103 6.809671 7.139612 5.288841 2.737948 6.403585 5.646833 7.598595 6.969090 7.849509 1.102847 4.351942 5.779927 6.626299 6.001653 4.318452 5.636187 6.613251 7.807370 6.494589 7.742579 7.905245 3.778337 6.508700 5.105174 8.482860 7.461926 8.880296 1.798334 0.000000 4.589492 2.061136 3.788228 5.261581 6.127552 6.392491 4.454775 7.200073 7.427875 8.069778 5.574744 3.318947 6.379206 6.200432 7.581091 7.427357 8.051007 1.098969 5.649353 6.772300 7.023075 6.126147 4.236728 6.863789 7.939940 8.290159 7.112323 8.636938 8.893046 4.144519 6.270589 5.932974 8.307703 8.059528 9.061108 1.817323 1.817623 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,10,15,16,8,9,13,14,5,6,11,7,12,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,14.3,16.1/rA:38OOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8s9;s7;s2s3s7;s11;s11;s13;s14;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4420115 0.3802995 0.2543945 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= 11026 NPrTT= 55716 LenC2= 10172 LenP2D= 33241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.44D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.838059574668 -807.804655572464 0.033404002203 -808.071784631080 -0.267129058616 -808.013228685224 0.058555945856 -808.196085319248 -0.182856634024 -808.221200691604 -0.025115372357 -808.221968242752 -0.000767551148 -808.222160149577 -0.000191906825 -808.222173826088 -0.000013676511 -808.222175803417 -0.000001977329 -808.222166664023 0.000009139394 -808.222167025089 -0.000000361067 -808.222166882137 0.000000142953 -808.222167096752 -0.000000214615 -808.222167108988 -0.000000012236 -808.222167109933 -0.000000000945 -808.222167110033 -0.000000000100 -808.222167110069 -0.000000000036 -808.222167110 18 8.041439916838e+02 -4.645429784851e+03 1.652767124447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908126. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.49D+02 5.93D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D+02 1.95D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.84D-01 4.66D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.14D-04 6.51D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.41D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.24D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.46D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.102 -21.418 164.016 5.095 1.673 154.162 279.777 -61.016 253.940 17.966 7.139 322.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.200S Sat Jan 6 18:35:46 2018 -18.80840 -18.76094 -18.75694 -10.02875 -9.96401 -9.94917 -9.92631 -9.92086 -9.90790 -9.90748 -9.90675 -9.90545 -9.90036 -9.89295 -9.88548 -9.88229 -9.88032 -9.87853 -1.00805 -0.93046 -0.92639 -0.78235 -0.74698 -0.72092 -0.67479 -0.66970 -0.66481 -0.66011 -0.61919 -0.55481 -0.54226 -0.53951 -0.53303 -0.50080 -0.49139 -0.46225 -0.45107 -0.43361 -0.42721 -0.41844 -0.41280 -0.39897 -0.39418 -0.39194 -0.38670 -0.37448 -0.37113 -0.36072 -0.35142 -0.33954 -0.33029 -0.32766 -0.32251 -0.31990 -0.30970 -0.30425 -0.29946 -0.29501 -0.28435 -0.26744 -0.26562 -0.25771 -0.25402 -0.23071 -0.22541 -0.22421 -0.21151 -0.05164 -0.03824 -0.03500 0.03836 0.05283 0.07858 0.09127 0.09418 0.09973 0.11003 0.11544 0.11570 0.12310 0.13152 0.13368 0.13499 0.14071 0.14650 0.15085 0.16319 0.16817 0.17334 0.17675 0.18081 0.18359 0.19029 0.19371 0.19583 0.20163 0.21219 0.21635 0.22281 0.22657 0.22879 0.23316 0.23678 0.24165 0.25278 0.25668 0.26607 0.27481 0.28239 0.28703 0.30143 0.30554 0.30917 0.31375 0.31921 0.32252 0.32775 0.35125 0.35310 0.35544 0.36336 0.36935 0.37135 0.38222 0.38962 0.40167 0.41045 0.41259 0.42376 0.43467 0.43821 0.44971 0.45264 0.45950 0.46797 0.47822 0.48914 0.49955 0.50700 0.51733 0.53088 0.53981 0.55345 0.57034 0.57846 0.59021 0.61955 0.62812 0.63831 0.65819 0.66307 0.67782 0.69595 0.70767 0.72692 0.73491 0.76592 0.77979 0.80862 0.82776 0.84026 0.84799 0.86186 0.87250 0.89639 0.91373 0.91514 0.92331 0.93874 0.96045 0.99266 0.99411 1.00685 1.02833 1.03603 1.04176 1.05912 1.06180 1.07769 1.09039 1.10029 1.11525 1.12889 1.15154 1.15483 1.18045 1.18727 1.19835 1.22049 1.24635 1.27058 1.29587 1.30813 1.35360 1.36856 1.42012 1.46224 1.49771 1.52229 1.69392 1.71349 1.86478 22.32459 22.45067 22.50597 22.52525 22.55833 22.56029 22.60782 22.62266 22.64956 22.67744 22.68156 22.68871 22.71538 22.72094 22.78364 41.50741 41.53180 41.60680 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.464363 -0.273534 -0.242746 0.364840 -0.492654 -0.498253 -0.446043 -0.406977 -0.388536 -0.394119 0.437161 0.233335 -0.431528 -0.363548 -0.237268 -0.252362 -0.241863 -0.508628 0.252815 0.221306 0.234407 0.188739 0.246782 0.224396 0.193581 0.191561 0.210962 0.188522 0.203552 0.335291 0.230097 0.282089 0.225618 0.226784 0.229059 0.244294 0.247033 0.230201 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 O O C C C C C C C C C C C C C C C -0.129072 -0.273534 -0.242746 0.364840 -0.018533 -0.075107 -0.199261 0.011000 0.013987 -0.002045 0.437161 0.233335 -0.201431 -0.081459 -0.011650 -0.025578 -0.012805 0.212900 0.00000 1.65706521e-01 -3.13449379e-02 -8.72968479e-01 1.76102014e+02 -2.14183925e+01 1.64016394e+02 5.09531087e+00 1.67268860e+00 1.54161862e+02 -20.4179 -9.2097 -4.0963 0.0002 0.0006 0.0007 38.2907 48.1127 59.8082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2421 48.1020 59.6479 68.0141 94.7558 109.3065 119.0382 134.5986 192.9889 202.5774 227.5193 242.6727 255.1815 280.3326 286.6945 310.3619 327.0792 340.6554 399.3844 406.6538 409.1836 464.0062 481.6916 500.7215 558.6004 615.3889 639.8759 681.9804 700.2461 709.8330 731.3620 777.2730 786.7281 825.1645 837.9745 851.5372 858.8552 860.9871 918.6341 919.8024 927.5803 930.6500 945.4553 981.1613 984.1074 991.8521 999.5313 1030.8866 1039.2524 1052.8279 1064.6989 1085.7090 1095.2366 1100.6490 1112.8373 1131.8083 1148.3997 1151.2585 1172.1198 1173.2039 1194.6344 1201.9741 1224.3732 1253.6561 1260.1945 1282.0010 1304.1218 1321.6058 1334.4509 1337.7212 1345.4586 1348.5416 1352.3384 1379.9969 1388.9578 1418.9939 1442.5414 1451.2191 1456.7831 1458.5688 1462.5283 1464.0224 1467.6514 1476.2664 1482.6901 1589.6066 1611.4741 1646.8830 2958.5377 2962.3181 2985.9798 2990.0083 2999.9303 3001.7854 3006.0729 3024.2745 3029.0615 3045.8215 3053.2354 3070.4340 3109.7519 3115.2241 3126.9298 3140.4685 3148.7794 3156.8026 3168.1812 3540.1431 3.9774 3.6073 4.1145 3.9169 1.3236 2.9528 3.3541 3.4251 3.7926 2.5277 3.9016 3.6388 4.7174 2.2150 4.3452 1.8964 1.9383 4.5935 2.5488 2.3586 2.7018 2.6121 3.2205 2.6028 4.0514 6.3886 4.6613 4.0073 5.0037 1.9690 2.6975 1.6134 2.1975 2.5038 3.9996 2.6670 1.3217 2.8554 2.0350 1.7100 2.4461 1.5707 2.6193 1.6285 2.6851 5.9345 1.3485 2.1860 3.0657 1.8448 1.5559 1.6016 1.5943 2.5056 1.2829 1.7942 1.4446 2.2707 1.1734 1.2384 1.1168 2.5217 1.2782 1.3190 1.2818 1.3046 1.7129 1.3209 1.4124 1.3759 1.4648 1.4356 1.4886 2.7424 2.4236 1.1918 2.0879 1.0501 1.0951 1.0877 1.0944 1.0507 1.0813 1.0949 2.2381 5.9524 5.9787 8.8441 1.0619 1.0632 1.0621 1.0611 1.0639 1.0808 1.0302 1.0978 1.0957 1.1022 1.1012 1.1018 1.1046 1.0869 1.0871 1.0930 1.1051 1.0967 1.0987 1.0655 0.0034 0.0049 0.0086 0.0107 0.0070 0.0208 0.0280 0.0366 0.0832 0.0611 0.1190 0.1263 0.1810 0.1026 0.2104 0.1076 0.1222 0.3141 0.2395 0.2298 0.2665 0.3313 0.4403 0.3845 0.7448 1.4255 1.1245 1.0981 1.4456 0.5845 0.8501 0.5743 0.8014 1.0045 1.6547 1.1394 0.5744 1.2471 1.0118 0.8524 1.2400 0.8015 1.3795 0.9237 1.5321 3.4398 0.7938 1.3688 1.9509 1.2048 1.0392 1.1123 1.1268 1.7884 0.9361 1.3542 1.1225 1.7732 0.9498 1.0043 0.9391 2.1465 1.1289 1.2214 1.1993 1.2633 1.7164 1.3594 1.4818 1.4506 1.5623 1.5382 1.6040 3.0771 2.7548 1.4139 2.5598 1.3030 1.3693 1.3634 1.3793 1.3268 1.3723 1.4059 2.8988 8.8618 9.1475 14.1328 5.4762 5.4970 5.5792 5.5890 5.6414 5.7377 5.4847 5.9160 5.9231 6.0247 6.0483 6.1197 6.2939 6.2146 6.2625 6.3510 6.4554 6.4392 6.4978 7.8680 1.3564 0.3313 0.1307 0.1263 0.6713 0.5912 0.9372 2.0676 14.4816 3.5341 5.7375 3.7434 7.8638 22.5611 3.5637 18.3226 95.8151 29.7873 1.7197 1.8265 0.3558 2.9734 7.1301 12.6934 9.1888 0.2289 12.5748 1.3533 6.7365 50.4375 29.3571 8.9159 9.1524 11.2124 7.6992 7.8075 0.4452 4.0553 22.7294 4.0571 21.7696 3.3001 11.6199 5.9424 12.0871 5.7856 0.5088 7.5306 33.4521 12.3011 4.7574 16.5056 42.7588 186.4234 4.4566 84.5367 11.1966 25.5169 3.8348 15.0483 0.6757 7.5983 28.6928 8.9001 10.2799 1.1911 45.4147 6.5166 10.1934 10.2527 5.4965 27.4798 6.2913 14.1927 9.2695 22.0224 10.7549 14.9443 0.1486 10.7527 5.1926 12.3887 18.6563 5.1112 24.3179 2.2226 7.1277 118.6142 33.0649 37.0269 44.2292 44.8004 14.3843 10.0106 33.1938 27.4850 68.4952 21.4451 53.8449 33.6589 22.6616 8.2439 1.9787 30.3771 16.6098 22.6807 13.3154 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