Gaussian 09 GINC-KIMIK2064 CBGUSER 000293619 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28625.inp" -scrdir="/scratch/" chk=000293619.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 000293619 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 17 17 19 19 20 20 21 22 23 24 24 24 25 25 25 11 17 14 17 12 21 24 22 25 18 8 9 18 26 10 13 12 27 28 11 29 14 15 16 30 16 19 20 31 32 33 21 34 23 35 22 23 36 37 38 39 40 41 42 1.4193 1.4867 1.4194 1.4879 1.2725 1.4063 1.4672 1.389 1.4779 1.2155 1.5402 1.5655 1.4746 1.1095 1.426 1.4182 1.5389 1.1084 1.1046 1.3951 1.0937 1.4108 1.4864 1.4216 1.0943 1.3961 1.4225 1.4204 1.0927 1.1003 1.1068 1.4052 1.094 1.4033 1.0938 1.4384 1.4179 1.0938 1.0998 1.1067 1.1066 1.1029 1.1005 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 14 21 22 8 8 8 9 9 18 7 7 10 7 7 7 12 12 27 8 8 11 1 1 10 3 3 9 8 8 16 2 2 11 12 12 19 13 13 14 1 1 1 2 2 32 15 15 21 15 15 23 4 4 19 5 5 21 20 20 22 4 4 4 37 37 38 5 5 5 40 40 41 1 2 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 17 24 25 9 18 26 18 26 26 10 13 13 12 27 28 27 28 28 11 29 29 10 14 14 9 15 15 16 30 30 11 16 16 19 20 20 14 31 31 2 32 33 32 33 33 21 34 34 23 35 35 19 22 22 21 23 23 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 104.8449 104.7259 117.2835 123.0979 112.3525 112.18 108.1885 109.5321 106.3695 107.9467 120.8627 118.68 120.4358 112.3369 110.0583 109.6187 107.4967 110.5341 106.6171 117.094 121.7114 121.189 127.4051 110.2763 122.2979 120.2557 121.1825 118.538 121.6443 118.9992 119.3536 110.4193 128.027 121.5351 117.9722 123.2761 118.7478 116.9917 121.5201 121.4871 107.4394 109.04 108.9947 109.0555 108.9692 113.1828 121.6892 116.9005 121.4068 120.0051 121.0595 118.9349 123.6251 117.0993 119.2706 127.3369 113.9443 118.6968 121.5788 121.4374 116.983 105.0097 111.2275 111.1387 109.8584 109.8695 109.6472 110.9555 111.1113 103.7827 109.555 110.4593 110.8775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 6 6 18 18 7 7 1 1 -1 -2 180.5712 estimate D2E/DX2|estimate D2E/DX2 179.3874 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 17 17 11 11 11 17 17 14 14 14 24 24 21 21 21 25 25 22 22 22 9 9 18 18 26 26 8 8 8 18 18 18 26 26 26 7 7 13 13 7 7 10 10 7 7 27 27 28 28 8 8 29 29 1 1 10 10 3 3 9 9 8 8 30 30 2 2 11 11 12 12 20 20 12 12 19 19 15 15 34 34 15 15 35 35 4 4 19 19 5 5 21 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 17 17 17 14 14 17 17 17 21 21 24 24 24 22 22 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 10 14 2 32 33 11 16 1 32 33 19 22 37 38 39 21 23 40 41 42 10 13 10 13 10 13 12 27 28 12 27 28 12 27 28 11 29 11 29 16 30 16 30 3 15 3 15 3 15 1 14 1 14 2 16 2 16 19 20 19 20 14 31 14 31 13 31 13 31 21 34 21 34 23 35 23 35 4 22 4 22 22 36 22 36 5 23 5 23 20 36 20 36 -172.4231 9.2136 -14.697 -132.7593 103.2384 -9.2043 172.3649 14.6813 132.7335 -103.2706 -0.1657 179.0113 -179.315 61.9052 -60.5681 15.7048 -166.0374 53.2727 -68.8726 171.9151 -98.9597 79.3597 24.9596 -156.7209 143.9201 -37.7605 -88.3238 151.9371 34.9781 146.297 26.5579 -90.4011 29.8761 -89.8631 153.178 178.1517 -2.6969 -0.1383 179.0131 -177.9352 2.6891 0.3917 -178.984 -9.9356 171.8148 111.2835 -66.9661 -132.7231 49.0273 -178.281 -0.0973 2.5629 -179.2534 0.002 178.5517 -178.46 0.0898 -0.1459 -179.4205 178.0868 -1.1877 -0.3899 179.9902 178.9836 -0.6363 178.4272 -1.9528 0.1527 179.7727 -179.5063 -0.1803 -0.1981 179.1279 179.9155 -0.3424 0.6462 -179.6116 178.4113 -0.7489 -0.8844 179.9555 -0.1372 179.5313 -179.8848 -0.2163 0.2075 -177.9772 179.422 1.2372 -179.2309 1.0865 -0.81 179.5074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13373 LenP2D= 41512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.43D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00123 0.00230 0.00598 0.00700 0.00793 0.00821 0.00939 0.01377 0.01547 0.01605 0.01694 0.01722 0.01764 0.01788 0.01829 0.01836 0.01852 0.01884 0.01907 0.01927 0.01939 0.01948 0.01969 0.01987 0.02046 0.02067 0.03254 0.03969 0.05177 0.05275 0.05752 0.07226 0.07350 0.08002 0.09091 0.09757 0.09849 0.09875 0.09889 0.10528 0.10562 0.11444 0.11697 0.12624 0.15900 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16013 0.16029 0.16040 0.18070 0.21737 0.22384 0.22460 0.23474 0.23553 0.23661 0.23858 0.24518 0.24609 0.24652 0.24759 0.24916 0.24958 0.24992 0.25013 0.25518 0.26270 0.28538 0.28760 0.30267 0.32137 0.32643 0.32701 0.32940 0.32951 0.32965 0.33071 0.33118 0.33342 0.33425 0.33605 0.33648 0.33709 0.34045 0.34328 0.34373 0.34382 0.34391 0.34432 0.34498 0.34728 0.35230 0.36068 0.36468 0.38712 0.39617 0.39639 0.40528 0.41471 0.41773 0.42144 0.42388 0.42849 0.43281 0.44320 0.44901 0.45130 0.45632 0.45939 0.60442 0.74822 1.07317 RFO step: Lambda=-5.03168590D-08. 1 2 0.00070398 0.00000033 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.68081 2.81008 2.68064 2.81190 2.40401 2.65632 2.77308 2.62654 2.79415 2.25546 2.90664 2.95511 2.78920 2.09407 2.69622 2.67672 2.90750 2.09566 2.08639 2.63480 2.06750 2.66750 2.81053 2.68753 2.06784 2.63765 2.68838 2.68392 2.06483 2.08031 2.09052 2.65537 2.06741 2.65319 2.06709 2.71770 2.67784 2.06708 2.07822 2.09136 2.09100 2.08576 2.07894 2.08000 1.83406 1.83249 2.04716 2.13472 1.95830 1.95267 1.88984 1.91347 1.85863 1.88702 2.09926 2.08011 2.10328 1.95067 1.91924 1.91431 1.87693 1.93630 1.86405 2.04364 2.12439 2.11486 2.22432 1.92555 2.13312 2.09453 2.11448 2.07365 2.12269 2.07619 2.08423 1.92762 2.23290 2.12245 2.05745 2.15198 2.07363 2.04118 2.12132 2.12068 1.87697 1.90245 1.90266 1.90256 1.90226 1.97451 2.12221 2.04034 2.12054 2.09444 2.11282 2.07592 2.15969 2.04112 2.08222 2.21305 1.99642 2.07291 2.12059 2.11981 2.04276 1.83283 1.94158 1.93930 1.91739 1.91755 1.91381 1.93381 1.93879 1.81379 1.91260 1.92600 1.93733 3.14776 3.13190 -3.02712 0.13518 -0.21507 -2.27532 1.84494 -0.13452 3.02898 0.21469 2.27487 -1.84558 -0.00078 3.12156 -3.13015 1.07974 -1.05785 0.41776 -2.76811 0.87413 -1.25613 2.94268 -1.48251 1.62411 0.67663 -2.49993 2.75445 -0.42211 -1.42362 2.77634 0.73140 2.67867 0.59545 -1.44949 0.64116 -1.44207 2.79618 3.10891 -0.05854 0.00275 3.11849 -3.10599 0.02247 0.00056 3.12901 -0.26095 2.91506 1.84709 -1.26008 -2.40349 0.77252 -3.12112 -0.00248 0.04617 -3.11837 -0.00034 3.12097 -3.12250 -0.00119 0.01914 -3.10515 3.12591 0.00162 -0.00412 3.14045 -3.13252 0.01205 3.12193 -0.02263 0.00444 -3.14013 -3.13159 -0.00488 -0.00650 3.12021 3.13961 -0.00719 0.01547 -3.13133 3.10581 -0.01610 -0.02022 3.14106 -0.00160 3.13098 -3.13810 -0.00552 0.00186 -3.09373 3.12509 0.02951 -3.12215 0.02807 -0.02100 3.12922 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00014 0.00068 0.00091 -0.00138 -0.00138 -0.00144 -0.00078 -0.00059 0.00133 0.00132 0.00140 -0.00022 -0.00009 0.00033 0.00033 0.00034 0.00038 0.00037 -0.00010 -0.00010 -0.00010 0.00067 0.00047 0.00084 0.00065 0.00054 0.00035 -0.00008 -0.00010 -0.00020 -0.00007 -0.00009 -0.00019 -0.00006 -0.00009 -0.00019 -0.00025 0.00005 -0.00006 0.00024 0.00016 -0.00015 -0.00004 -0.00035 0.00041 0.00035 0.00045 0.00038 0.00040 0.00033 0.00035 0.00010 0.00005 -0.00020 -0.00009 -0.00026 0.00012 -0.00005 0.00033 0.00045 0.00040 0.00051 0.00009 -0.00017 0.00040 0.00014 -0.00025 0.00000 -0.00005 0.00021 0.00009 0.00007 -0.00003 -0.00005 -0.00004 -0.00003 0.00008 0.00009 0.00006 -0.00007 0.00008 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00010 0.00011 -0.00005 -0.00007 -0.00006 -0.00008 2.68085 2.81006 2.68065 2.81189 2.40393 2.65629 2.77306 2.62659 2.79415 2.25550 2.90674 2.95494 2.78924 2.09408 2.69629 2.67663 2.90756 2.09565 2.08640 2.63476 2.06751 2.66756 2.81062 2.68756 2.06784 2.63762 2.68836 2.68392 2.06483 2.08028 2.09055 2.65538 2.06742 2.65321 2.06708 2.71770 2.67782 2.06707 2.07822 2.09136 2.09100 2.08577 2.07894 2.08000 1.83395 1.83238 2.04710 2.13470 1.95845 1.95248 1.88974 1.91362 1.85870 1.88692 2.09908 2.08029 2.10327 1.95058 1.91929 1.91443 1.87697 1.93618 1.86404 2.04365 2.12442 2.11483 2.22440 1.92551 2.13309 2.09452 2.11451 2.07363 2.12271 2.07621 2.08419 1.92758 2.23290 2.12248 2.05742 2.15200 2.07364 2.04115 2.12134 2.12069 1.87691 1.90246 1.90263 1.90259 1.90225 1.97456 2.12220 2.04037 2.12052 2.09443 2.11285 2.07589 2.15965 2.04116 2.08222 2.21305 1.99641 2.07291 2.12058 2.11981 2.04277 1.83282 1.94159 1.93929 1.91738 1.91757 1.91380 1.93380 1.93881 1.81381 1.91260 1.92600 1.93731 3.14773 3.13176 -3.02643 0.13609 -0.21645 -2.27670 1.84351 -0.13529 3.02839 0.21602 2.27619 -1.84418 -0.00099 3.12147 -3.12983 1.08007 -1.05752 0.41814 -2.76774 0.87403 -1.25623 2.94258 -1.48185 1.62459 0.67747 -2.49928 2.75499 -0.42176 -1.42370 2.77624 0.73120 2.67861 0.59535 -1.44968 0.64110 -1.44216 2.79600 3.10866 -0.05849 0.00269 3.11873 -3.10583 0.02232 0.00052 3.12867 -0.26053 2.91541 1.84754 -1.25970 -2.40309 0.77285 -3.12077 -0.00238 0.04622 -3.11857 -0.00043 3.12071 -3.12238 -0.00124 0.01947 -3.10470 3.12631 0.00213 -0.00403 3.14028 -3.13211 0.01219 3.12168 -0.02263 0.00439 -3.13992 -3.13150 -0.00481 -0.00653 3.12016 3.13956 -0.00722 0.01554 -3.13124 3.10587 -0.01617 -0.02013 3.14101 -0.00163 3.13097 -3.13815 -0.00555 0.00184 -3.09374 3.12519 0.02961 -3.12220 0.02801 -0.02106 3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.002404 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.523312e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 15 15 16 17 17 19 19 20 20 21 22 23 24 24 24 25 25 25 11 17 14 17 12 21 24 22 25 18 8 9 18 26 10 13 12 27 28 11 29 14 15 16 30 16 19 20 31 32 33 21 34 23 35 22 23 36 37 38 39 40 41 42 1.4186 1.487 1.4185 1.488 1.2721 1.4057 1.4674 1.3899 1.4786 1.1935 1.5381 1.5638 1.476 1.1081 1.4268 1.4165 1.5386 1.109 1.1041 1.3943 1.0941 1.4116 1.4873 1.4222 1.0943 1.3958 1.4226 1.4203 1.0927 1.1009 1.1063 1.4052 1.094 1.404 1.0939 1.4381 1.4171 1.0938 1.0997 1.1067 1.1065 1.1037 1.1001 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 14 21 22 8 8 8 9 9 18 7 7 10 7 7 7 12 12 27 8 8 11 1 1 10 3 3 9 8 8 16 2 2 11 12 12 19 13 13 14 1 1 1 2 2 32 15 15 21 15 15 23 4 4 19 5 5 21 20 20 22 4 4 4 37 37 38 5 5 5 40 40 41 1 2 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 17 24 25 9 18 26 18 26 26 10 13 13 12 27 28 27 28 28 11 29 29 10 14 14 9 15 15 16 30 30 11 16 16 19 20 20 14 31 31 2 32 33 32 33 33 21 34 34 23 35 35 19 22 22 21 23 23 22 36 36 37 38 39 38 39 39 40 41 42 41 42 42 105.0842 104.9939 117.2939 122.3103 112.2022 111.8795 108.2796 109.6337 106.4915 108.1182 120.2787 119.1818 120.5088 111.7654 109.9644 109.6817 107.5401 110.942 106.8022 117.0922 121.7184 121.1725 127.4444 110.3258 122.219 120.0076 121.1507 118.8116 121.6209 118.9571 119.4177 110.4444 127.9359 121.6077 117.8832 123.2993 118.8102 116.9508 121.5427 121.5063 107.5427 109.0022 109.0145 109.0086 108.9913 113.1308 121.5935 116.9029 121.4979 120.0024 121.0555 118.9414 123.7412 116.9474 119.3024 126.7982 114.3863 118.7687 121.5006 121.4559 117.0416 105.0133 111.2445 111.114 109.8584 109.8676 109.653 110.7993 111.0847 103.9226 109.5836 110.3517 111.0009 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 6 18 7 1 -1 180.3535 -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 17 17 11 11 11 17 17 14 14 14 24 24 21 21 21 25 25 22 22 22 9 9 18 18 26 26 8 8 8 18 18 18 26 26 26 7 7 13 13 7 7 10 10 7 7 27 27 28 28 8 8 29 29 1 1 10 10 3 3 9 9 8 8 30 30 2 2 11 11 12 12 20 20 12 12 19 19 15 15 34 34 15 15 35 35 4 4 19 19 5 5 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 17 17 17 14 14 17 17 17 21 21 24 24 24 22 22 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 10 14 2 32 33 11 16 1 32 33 19 22 37 38 39 21 23 40 41 42 10 13 10 13 10 13 12 27 28 12 27 28 12 27 28 11 29 11 29 16 30 16 30 3 15 3 15 3 15 1 14 1 14 2 16 2 16 19 20 19 20 14 31 14 31 13 31 13 31 21 34 21 34 23 35 23 35 4 22 4 22 22 36 22 36 5 23 5 23 20 36 20 -173.4409 7.7453 -12.3225 -130.3664 105.7074 -7.7072 173.5477 12.3009 130.3405 -105.7441 -0.0446 178.8522 -179.3446 61.8646 -60.6106 23.936 -158.6009 50.0841 -71.9708 168.603 -84.9418 93.0549 38.7679 -143.2355 157.8182 -24.1851 -81.5674 159.0724 41.9063 153.4767 34.1165 -83.0496 36.7358 -82.6244 160.2095 178.1273 -3.3541 0.1575 178.6761 -177.9601 1.2873 0.0319 179.2792 -14.9512 167.0209 105.8306 -72.1973 -137.7097 44.2624 -178.8273 -0.1421 2.6455 -178.6693 -0.0193 178.8186 -178.9062 -0.0683 1.0969 -177.9118 179.1014 0.0927 -0.2359 179.9344 -179.4799 0.6904 178.8735 -1.2968 0.2541 -179.9161 -179.4269 -0.2796 -0.3725 178.7748 179.8863 -0.4117 0.8862 -179.4118 177.9499 -0.9224 -1.1584 179.9693 -0.0915 179.3922 -179.7998 -0.3161 0.1065 -177.2575 179.0546 1.6906 -178.8861 1.6085 -1.2034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397909 0.000000 7.142684 6.958330 0.000000 11.114561 10.590521 5.133166 0.000000 11.200060 11.094784 6.469203 2.925201 0.000000 5.736418 7.205093 5.223012 9.710656 9.868911 0.000000 5.097052 5.742564 2.805437 7.543920 8.099060 2.690042 0.000000 3.767385 4.203420 3.494528 8.087100 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4.635075 7.161375 4.501817 6.170773 9.541956 9.939937 0.000000 6.975361 7.840672 4.080215 5.340419 4.516584 5.578153 4.188299 4.819795 2.665995 5.174697 6.135292 2.817764 5.547537 6.721895 2.194670 6.488401 8.081988 4.830969 3.449298 1.093857 3.937272 3.440681 2.157345 6.202183 5.860086 4.788998 2.642710 2.201746 5.059192 5.662576 7.230005 8.364717 8.965308 4.332865 0.000000 8.895962 9.576320 5.837337 4.569877 2.505456 8.054080 6.613497 7.119292 5.076421 7.437594 8.190770 4.737454 7.621080 8.630256 3.447896 8.385665 9.862346 7.330808 3.901467 2.184171 3.433431 2.148012 1.093849 5.863141 3.933942 7.099945 5.018825 4.632685 7.373972 7.646464 8.965055 9.936025 10.850696 4.994942 2.504279 0.000000 11.727133 11.028658 6.006561 2.049133 4.808811 11.067368 8.691420 9.027727 7.746137 10.097448 10.574815 6.242696 8.492791 10.123335 5.354839 9.092944 12.098735 9.989780 3.934826 6.115148 3.329780 4.473075 5.744169 1.099745 4.248341 8.333995 8.059815 8.084156 10.681248 7.784770 8.932560 12.361338 12.989507 3.643065 7.201413 6.618085 0.000000 10.027084 9.246332 4.571707 2.134273 4.885263 9.731415 7.222131 7.393409 6.414265 8.460097 8.861800 4.899017 6.765921 8.347668 4.213133 7.303453 10.348067 8.599843 2.855290 5.191242 2.779306 4.129574 5.145882 1.106700 4.673103 6.888196 6.910178 6.736185 9.122152 6.085477 7.129662 10.642751 11.219363 2.345578 6.224747 6.141406 1.805853 0.000000 10.837785 10.316452 4.533236 2.132508 4.864512 9.523207 7.252335 7.782605 6.359813 8.951710 9.594812 4.858820 7.353429 9.250883 4.175675 8.167687 11.341300 8.482416 2.837030 5.141584 2.768311 4.110093 5.103733 1.106508 4.849631 6.805075 6.583039 6.867809 9.486328 6.573467 8.126585 11.734962 12.171072 2.339264 6.167226 6.096851 1.805797 1.809101 0.000000 10.952590 10.711686 7.112508 2.738087 2.136238 11.199895 9.032098 9.191179 7.725095 9.781649 10.152893 6.624596 9.020987 10.000558 5.232738 9.448428 11.435476 10.205279 4.387461 5.051328 3.099532 2.778333 3.971563 3.951651 1.103739 9.177459 8.037493 7.514042 10.146690 8.766592 9.551071 11.388843 12.488327 5.025589 5.987006 4.288589 4.063606 4.248725 4.835796 0.000000 12.050627 11.891896 7.302709 2.405348 2.137030 11.463015 9.414393 9.836161 8.055236 10.577281 11.131466 6.884395 9.721410 11.030691 5.479246 10.351296 12.641521 10.517312 4.500284 5.367476 3.107947 2.921866 4.261979 3.608923 1.100128 9.429831 8.167667 8.033021 10.889315 9.322094 10.476350 12.706629 13.657452 5.071864 6.352873 4.614330 3.541025 4.338988 4.251729 1.800699 0.000000 12.115556 12.136070 8.281834 3.868311 2.044734 11.950961 10.036980 10.361880 8.600309 10.886596 11.371581 7.645253 10.375377 11.384439 6.169121 10.907354 12.730114 11.061402 5.496856 5.674509 4.126852 3.341210 4.349878 5.203868 1.100687 10.240280 8.713890 8.352298 11.102509 10.151586 11.114087 12.658362 13.792224 6.269294 6.492733 4.295275 5.222392 5.748748 5.905769 1.809633 1.813759 0.000000 0.3471128 0.0914032 0.0850589 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= 263 263 264 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 13527 LenP2D= 41950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.49D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.22491499333 -1163.32351818778 -0.098603194448 -1163.38718995304 -0.063671765264 -1162.85608319400 0.531106759042 -1163.49576999581 -0.639686801810 -1163.53441545971 -0.038645463900 -1163.53903379578 -0.004618336068 -1163.54000768693 -0.000973891152 -1163.54008215289 -0.000074465963 -1163.54009912685 -0.000016973952 -1163.54027541244 -0.000176285590 -1163.54027953576 -0.000004123326 -1163.54027649597 0.000003039796 -1163.54028050881 -0.000004012846 -1163.54028067176 -0.000000162950 -1163.54028068399 -0.000000012229 -1163.54028068463 -0.000000000640 -1163.54028068465 -0.000000000018 -1163.54028068462 0.000000000026 -1163.54028068 19 1.157932832985e+03 -6.688858519227e+03 2.380861869862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09919230e+00 1.81042194e+00 2.81788760e-02 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000079334 -0.000054405 0.000121736 0.000075369 -0.000039250 0.000157978 0.000071979 0.000012758 -0.000010311 0.000002341 -0.000051458 0.000003463 -0.000024370 -0.000119784 0.000090727 -0.019818000 0.035094382 0.007658100 -0.000049073 0.000113218 -0.000123371 0.000264822 0.000247412 0.000075353 -0.000082278 -0.000224084 -0.000384949 -0.000451199 0.000155305 -0.000499771 -0.000076124 -0.000001958 -0.000069757 -0.000006936 0.000112242 0.000002436 0.000414715 -0.000145485 0.000506575 -0.000039208 0.000044835 -0.000074694 0.000015010 -0.000053347 -0.000004201 -0.000008936 0.000004077 -0.000019807 -0.000037830 0.000007986 -0.000051907 0.020091173 -0.035264721 -0.007457746 0.000009777 0.000039372 0.000006533 -0.000023988 -0.000046231 -0.000001148 -0.000009698 -0.000008500 0.000024016 0.000012293 0.000084858 -0.000060000 0.000020869 0.000019770 -0.000012735 0.000006708 0.000017435 0.000001056 0.000016259 0.000060947 -0.000037252 -0.000406097 0.000078998 0.000151855 -0.000070211 0.000017813 0.000068480 0.000109441 -0.000095767 -0.000011276 0.000015837 -0.000046981 0.000053605 -0.000065034 0.000016816 -0.000055168 -0.000000437 -0.000008493 0.000009667 -0.000055656 -0.000008861 -0.000003186 0.000019789 0.000029034 -0.000047149 -0.000007099 -0.000004753 0.000000610 -0.000002240 0.000005287 -0.000008716 0.000002628 0.000005806 -0.000001265 0.000003487 0.000002985 -0.000000759 0.000004167 -0.000005737 0.000002345 -0.000007675 -0.000003186 0.000001945 0.000001960 0.000002280 0.000000882 0.000000937 0.000002036 -0.000002196 0.000003194 0.000007352 0.000000002 0.035264721 0.005185132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.54124291341 -1163.54138582687 -0.000142913460 -1163.54138584250 -0.000000015628 -1163.54154200482 -0.000156162317 -1163.54154202554 -0.000000020728 -1163.54154212045 -0.000000094903 -1163.54154648236 -0.000004361917 -1163.54154656274 -0.000000080379 -1163.54154656480 -0.000000002059 -1163.54154656524 -0.000000000441 -1163.54154656528 -0.000000000040 -1163.54154656531 -0.000000000032 -1163.54154657 12 1.158010371104e+03 -6.711252806854e+03 2.392030505176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813898 -18.813661 -18.811818 -18.807311 -18.762505 -14.011287 -10.020352 -9.999083 -9.989601 -9.986305 -9.973971 -9.973260 -9.965612 -9.955400 -9.953662 -9.945519 -9.929932 -9.929007 -9.928087 -9.926234 -9.922951 -9.921202 -9.919034 -9.918914 -9.910891 -1.031565 -0.992764 -0.974692 -0.956728 -0.947935 -0.835885 -0.797455 -0.796263 -0.753872 -0.718487 -0.703214 -0.694318 -0.689672 -0.661279 -0.655134 -0.629073 -0.612649 -0.573502 -0.571074 -0.562217 -0.557638 -0.513254 -0.491455 -0.483536 -0.478341 -0.469127 -0.468398 -0.460743 -0.453971 -0.448381 -0.432264 -0.421437 -0.415375 -0.414497 -0.410563 -0.405357 -0.398246 -0.392887 -0.386322 -0.377961 -0.372140 -0.365121 -0.361799 -0.358782 -0.355429 -0.347313 -0.331222 -0.327263 -0.323171 -0.315670 -0.312034 -0.311122 -0.303016 -0.297963 -0.289867 -0.288354 -0.287742 -0.276405 -0.274412 -0.228841 -0.226122 -0.216470 -0.200498 -0.188160 -0.101627 -0.046882 -0.045237 -0.037554 -0.012983 -0.006107 -0.005128 0.012451 0.024612 0.042910 0.049059 0.063409 0.075175 0.076854 0.081333 0.089479 0.096947 0.099640 0.101365 0.110489 0.122920 0.124908 0.134027 0.140235 0.143516 0.149514 0.151893 0.153523 0.159032 0.164522 0.168805 0.172222 0.173181 0.176215 0.178922 0.188862 0.194860 0.202272 0.208082 0.219185 0.222774 0.232197 0.233055 0.234103 0.237931 0.243236 0.243554 0.250993 0.259274 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85925 0.95435 0.91019 1.21148 1.05316 1.13995 0.38069 0.25971 0.36508 1.13242 0.85925 0.95431 0.91015 1.18987 1.12773 1.08672 0.35970 0.36385 0.27809 1.13252 0.85917 0.97159 0.87863 1.28819 1.03864 1.04233 0.44060 0.36579 0.23955 1.13231 0.85939 0.94124 0.90908 1.16291 1.23271 1.03804 0.38102 0.41221 0.22292 1.13230 0.85941 0.94297 0.89761 1.03143 1.15937 1.24312 0.21656 0.35986 0.42324 1.16043 0.82963 0.95207 0.75344 0.89076 0.98334 0.83659 0.20315 0.18018 0.22219 1.17424 0.81400 0.72184 0.66579 0.85822 0.84345 0.95853 0.02059 0.01420 0.16631 1.17438 0.81399 0.75024 0.40841 0.82759 0.87742 0.87664 0.08196 -0.12905 -0.19588 1.17427 0.81403 0.72294 0.70494 0.83842 0.92173 0.91601 0.08755 0.20902 0.18237 1.17429 0.81402 0.74239 0.57605 0.83411 0.91752 0.89331 0.20433 0.16877 0.18205 1.17438 0.81392 0.77160 0.31452 0.83088 0.96148 0.77152 0.14410 -0.04338 0.05500 1.17463 0.81371 0.78891 0.36708 0.90377 0.72568 0.82697 0.04092 0.14754 0.07233 1.17437 0.81406 0.74982 0.56906 0.82459 0.88917 0.90252 0.21082 0.07486 0.21532 1.17439 0.81394 0.77163 0.33170 0.85093 0.78810 0.92328 0.13250 0.05457 -0.00154 1.17432 0.81382 0.74847 0.47967 0.88686 0.83631 0.89630 -0.06780 0.09638 -0.19748 1.17433 0.81413 0.74684 0.54109 0.82405 0.93374 0.87560 0.17911 0.13995 0.10723 1.17462 0.81399 0.77728 0.62025 0.92157 0.72668 0.84356 0.13609 0.07460 0.11583 1.17465 0.81361 0.78375 0.37508 0.82777 0.89270 0.78204 0.20530 0.16432 0.22144 1.17429 0.81394 0.74429 0.58186 0.88767 0.81939 0.93148 0.11209 0.22394 0.20010 1.17437 0.81400 0.75034 0.57046 0.91362 0.80920 0.89388 0.11171 0.21633 0.09148 1.17440 0.81391 0.76603 0.33158 0.86216 0.82357 0.86188 0.02220 0.15633 -0.04790 1.17445 0.81394 0.77433 0.33448 0.79099 0.85237 0.88565 -0.01407 0.13855 0.04191 1.17434 0.81405 0.74913 0.55210 0.89463 0.81977 0.91453 0.05585 0.19427 0.18070 1.17436 0.81430 0.74887 0.69091 0.97168 0.93897 0.72179 0.21575 0.18249 0.07588 1.17438 0.81429 0.75269 0.68125 0.83477 0.80919 0.98030 0.13873 0.12135 0.18888 0.49950 0.20330 0.50473 0.22855 0.50963 0.23427 0.50880 0.21922 0.51163 0.21821 0.51095 0.23692 0.51469 0.24439 0.51409 0.25133 0.50807 0.20228 0.51719 0.24022 0.51043 0.23083 0.51287 0.24329 0.51113 0.25825 0.51095 0.25519 0.51233 0.26197 0.51115 0.23960 0.51364 0.25546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.266266 -0.262088 -0.257010 -0.291832 -0.265886 -0.011781 -0.237165 0.514318 -0.571277 -0.506839 0.205972 0.138443 -0.424597 0.160510 0.333144 -0.336061 -0.204479 -0.240648 -0.489078 -0.345380 0.235853 0.207393 -0.349389 -0.534982 -0.495817 0.297199 0.266723 0.256099 0.271984 0.270165 0.252129 0.240920 0.234572 0.289645 0.242597 0.258736 0.243848 0.230620 0.233860 0.225698 0.249250 0.230899 0.00000 -2.01176307e+00 1.89081408e+00 -6.25119355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1134 4.8060 -0.1589 7.0192 -129.3163 -155.9673 -137.3017 8.2607 -11.1388 1.9487 11.5455 -15.1055 3.5601 8.2607 -11.1388 1.9487 -112.4171 78.5620 36.8703 -67.1056 177.8325 4.3363 -15.3803 26.7457 0.4394 -33.3486 -11162.7768 -2896.3728 -1578.6739 -209.7159 89.9837 12.2142 135.1031 327.6997 145.8626 -2638.6615 -2104.7379 -577.5113 -105.2605 44.2155 -50.4085 0 -1163.5415466 6.299E-9 1.93E-5 8.5837675,-11.2305936,2.6468261,6.1416166,-8.2814552,1.4487934 C01 [X(C19H17N1O5)] -2.0117631 1.8908141 -0.0625119 @ -0.000010884 0.000019241 -0.000021618 -0.000016521 0.000010023 -0.000013226 -0.000002429 -0.000021750 -0.000034497 0.000016906 0.000001371 0.000006970 -0.000010552 0.000000092 -0.000015712 0.000004364 -0.000013512 -0.000008027 -0.000100580 -0.000015485 -0.000054173 0.000005028 0.000053397 0.000077226 0.000060120 0.000004167 -0.000003641 0.000030816 0.000004264 -0.000013193 0.000002263 -0.000041659 -0.000009376 0.000003397 0.000026978 0.000054898 0.000008334 -0.000047699 -0.000030041 -0.000011088 0.000009610 0.000029110 -0.000017990 0.000004975 -0.000016775 0.000019539 0.000020928 -0.000003206 -0.000000095 0.000003344 -0.000001393 0.000025968 0.000017072 0.000025160 0.000006018 0.000006382 0.000000247 0.000010396 -0.000006082 0.000006797 -0.000008656 -0.000006924 0.000010166 0.000022093 -0.000008373 0.000008706 -0.000013753 0.000002790 -0.000004595 0.000003961 -0.000007210 -0.000005160 -0.000014353 -0.000006064 -0.000003411 0.000011935 -0.000001857 0.000012893 -0.000002842 -0.000003313 0.000007166 -0.000007906 -0.000001635 0.000007016 -0.000003865 0.000003893 -0.000003288 -0.000004773 0.000011384 -0.000000648 -0.000004843 0.000001890 -0.000003740 0.000005216 -0.000006405 0.000006697 0.000004612 -0.000007402 0.000008805 -0.000003429 0.000001623 0.000004074 -0.000005445 -0.000000826 0.000001155 0.000001419 -0.000003799 0.000000979 -0.000001211 0.000000314 -0.000002378 -0.000001808 0.000001496 -0.000001058 0.000001729 -0.000000853 -0.000002704 0.000000996 -0.000003276 -0.000003535 -0.000001326 0.000001915 -0.000009241 -0.000000759 -0.000003025 -0.000003426 322.20699999999977 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000293619 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29514.inp" -scrdir="/scratch/" chk=000293619-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 000293619 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000046 0.125590 0.026542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.082360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.6703517677 284 668 284 89 89 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399845 0.000000 6.923755 6.792528 0.000000 10.489568 10.141795 5.132993 0.000000 10.533407 10.719420 6.466898 2.911078 0.000000 5.812883 7.176119 5.255858 9.786431 9.931369 0.000000 5.088215 5.738044 2.796331 7.526230 8.087201 2.669475 0.000000 3.767085 4.201149 3.403501 7.923890 8.527636 3.547013 1.538126 0.000000 5.741206 6.457455 2.437901 6.348637 6.615974 3.512702 1.563777 2.574691 0.000000 2.522232 3.649405 4.708244 8.848091 9.090271 3.675551 2.571876 1.426776 3.378369 0.000000 1.418624 2.324576 5.566932 9.414576 9.711160 4.976436 3.827697 2.406586 4.582288 1.394276 0.000000 6.576538 6.800713 1.272150 4.971039 5.725288 4.892428 2.568457 3.293477 1.538585 4.358897 5.326894 0.000000 4.185334 3.765264 3.242413 7.651946 8.662672 4.797151 2.548878 1.416461 3.430312 2.468609 2.780939 3.550192 0.000000 2.322978 1.418532 5.471366 9.187864 9.830202 5.931582 4.334984 2.797692 5.112640 2.456668 1.411582 5.490234 2.402116 0.000000 7.373580 7.593153 2.405783 3.775956 4.238129 6.080145 3.941348 4.534110 2.604768 5.396657 6.251223 1.487269 4.741817 6.404154 0.000000 3.645909 2.528820 4.460685 8.337478 9.340814 5.893904 3.873071 2.478165 4.672702 2.886494 2.450715 4.743997 1.422180 1.395784 5.741610 0.000000 1.487028 1.487991 7.630447 11.029972 11.275361 7.081325 6.123393 4.655953 6.832196 3.672183 2.306882 7.449425 4.647352 2.306194 8.223952 3.675111 0.000000 5.334291 6.432237 4.125775 8.751240 9.061185 1.193536 1.475980 2.497275 2.484952 2.940211 4.294968 3.800938 3.720343 5.103805 5.066136 4.910346 6.532216 0.000000 8.379547 8.257447 2.815813 2.478827 3.770891 7.333012 5.050852 5.535604 3.894148 6.509583 7.223447 2.492963 5.425549 7.140464 1.422628 6.309395 9.062925 6.278656 0.000000 7.494035 8.048634 3.705900 4.247400 3.672722 6.279242 4.539856 5.130991 3.012818 5.685706 6.559463 2.559009 5.603289 6.935290 1.420272 6.525909 8.468202 5.413753 2.447133 0.000000 9.356327 9.241817 4.220845 1.405666 2.528785 8.530543 6.349269 6.796590 5.072306 7.651726 8.300641 3.801929 6.702979 8.224987 2.468376 7.473629 10.016125 7.520576 1.405161 2.843630 0.000000 9.434438 9.604034 5.085260 2.424126 1.389903 8.673903 6.737638 7.203432 5.294080 7.848010 8.521671 4.340748 7.333701 8.632469 2.854700 8.083683 10.199790 7.759381 2.453733 2.461380 1.438147 0.000000 8.555968 9.041443 4.851538 3.718100 2.359298 7.633549 5.939232 6.458203 4.416816 6.949149 7.714356 3.831884 6.836177 8.033512 2.445941 7.645219 9.465900 6.804328 2.808137 1.404007 2.457217 1.417053 0.000000 10.727554 10.123020 4.935202 1.467450 4.377525 9.975426 7.598262 7.958296 6.648115 9.033031 9.556428 5.143152 7.476601 9.160520 4.284400 8.141608 11.157241 8.895140 2.862273 5.128723 2.453787 3.760536 4.910188 0.000000 11.433075 11.363307 7.271992 2.779965 1.478598 11.179983 9.161795 9.491752 7.766996 10.105545 10.606647 6.712587 9.441569 10.562487 5.257415 10.003277 12.031348 10.245461 4.469297 4.942475 3.083648 2.512968 3.725263 4.138215 0.000000 5.890870 6.205984 2.333151 7.386683 8.310728 3.193574 1.108132 2.159399 2.158053 3.436981 4.549586 2.595036 2.626780 4.790077 4.076878 4.038736 6.775116 2.103267 4.962583 4.943329 6.335614 6.930152 6.311948 7.263808 9.300948 0.000000 6.579129 7.483843 3.043427 6.605514 6.678927 3.327530 2.204418 3.500878 1.108976 4.199180 5.494090 2.150701 4.444561 6.137759 2.946114 5.730301 7.762418 2.562292 4.240875 3.116445 5.316078 5.416623 4.457433 6.979838 7.927424 2.650494 0.000000 5.163130 6.091940 3.249520 6.525459 6.410264 3.840920 2.197120 2.690656 1.104071 3.058233 4.171711 2.191011 3.658021 4.853156 2.803419 4.674358 6.318832 2.928479 4.174158 2.788525 5.181984 5.167776 4.128308 7.000468 7.599467 3.058066 1.776702 0.000000 2.829895 4.496015 5.251603 9.295920 9.258442 3.137247 2.806588 2.207729 3.461349 1.094076 2.172601 4.715863 3.468508 3.449499 5.683742 3.980332 4.208785 2.681194 6.930457 5.753061 8.020006 8.058539 7.011839 9.600893 10.381757 3.815321 4.051185 3.021467 0.000000 5.278825 4.686883 2.567410 7.124719 8.450330 5.138428 2.723744 2.169010 3.494603 3.451586 3.875005 3.238895 1.094253 3.398243 4.473294 2.179160 5.684806 4.016437 4.955513 5.552038 6.287519 7.096252 6.758398 6.786473 9.160717 2.370260 4.436307 3.983556 4.365057 0.000000 4.498554 2.845145 4.840209 8.401639 9.663458 6.866696 4.748754 3.472246 5.491502 3.979146 3.446549 5.311897 2.200536 2.176270 6.229292 1.092662 4.222113 5.860280 6.574679 7.130886 7.695788 8.435114 8.165366 8.055577 10.181901 4.732745 6.555694 5.563054 5.072950 2.531376 0.000000 2.118764 2.119686 8.270930 11.244659 11.320819 7.909237 6.904037 5.460801 7.433020 4.439811 3.116260 8.000262 5.452703 3.115618 8.612592 4.443398 1.100854 7.353957 9.417542 8.741603 10.252101 10.340038 9.618396 11.456139 12.027045 7.610673 8.366113 6.800570 4.893304 6.474909 4.904876 0.000000 2.122966 2.123508 8.307153 11.977623 12.300818 7.320600 6.633556 5.195211 7.519455 4.218264 2.942661 8.206745 5.187200 2.942070 9.093012 4.221978 1.106257 6.889931 9.949760 9.385148 10.964804 11.191567 10.440686 12.040651 13.074267 7.226443 8.408040 7.088185 4.686357 6.199402 4.705939 1.841870 0.000000 8.532396 8.172332 2.425153 2.767688 4.699036 7.454111 5.049579 5.490610 4.167402 6.620432 7.287715 2.635106 5.156868 7.041062 2.151567 6.039092 9.111578 6.355766 1.094027 3.420407 2.185803 3.459552 3.901337 2.549691 5.194406 4.743897 4.594138 4.635075 7.161375 4.501816 6.170772 9.541957 9.939937 0.000000 6.975361 7.840673 4.080215 5.340419 4.516584 5.578153 4.188299 4.819795 2.665995 5.174697 6.135292 2.817764 5.547536 6.721895 2.194670 6.488400 8.081988 4.830969 3.449298 1.093857 3.937273 3.440682 2.157345 6.202183 5.860087 4.788998 2.642710 2.201746 5.059192 5.662576 7.230004 8.364717 8.965309 4.332866 0.000000 8.895962 9.576321 5.837337 4.569877 2.505456 8.054080 6.613497 7.119292 5.076421 7.437595 8.190770 4.737454 7.621080 8.630256 3.447897 8.385665 9.862346 7.330808 3.901467 2.184171 3.433431 2.148012 1.093849 5.863141 3.933942 7.099945 5.018825 4.632685 7.373972 7.646464 8.965054 9.936026 10.850697 4.994943 2.504280 0.000000 11.727133 11.028658 6.006562 2.049133 4.808811 11.067368 8.691420 9.027728 7.746138 10.097448 10.574814 6.242696 8.492790 10.123335 5.354839 9.092943 12.098734 9.989780 3.934826 6.115148 3.329779 4.473075 5.744169 1.099745 4.248341 8.333995 8.059815 8.084156 10.681248 7.784770 8.932559 12.361338 12.989507 3.643065 7.201413 6.618085 0.000000 10.027085 9.246333 4.571707 2.134273 4.885263 9.731415 7.222131 7.393410 6.414265 8.460098 8.861800 4.899017 6.765921 8.347669 4.213133 7.303453 10.348067 8.599843 2.855290 5.191242 2.779305 4.129574 5.145881 1.106700 4.673102 6.888196 6.910178 6.736185 9.122152 6.085477 7.129662 10.642752 11.219363 2.345578 6.224747 6.141405 1.805852 0.000000 10.837785 10.316452 4.533236 2.132509 4.864511 9.523207 7.252335 7.782605 6.359814 8.951710 9.594811 4.858820 7.353429 9.250884 4.175675 8.167687 11.341300 8.482415 2.837030 5.141584 2.768311 4.110093 5.103733 1.106507 4.849631 6.805075 6.583039 6.867809 9.486328 6.573466 8.126584 11.734963 12.171072 2.339264 6.167225 6.096851 1.805797 1.809101 0.000000 10.952590 10.711686 7.112508 2.738087 2.136238 11.199895 9.032098 9.191179 7.725095 9.781649 10.152893 6.624595 9.020986 10.000558 5.232738 9.448428 11.435476 10.205279 4.387460 5.051328 3.099532 2.778333 3.971563 3.951651 1.103739 9.177459 8.037493 7.514042 10.146690 8.766591 9.551070 11.388843 12.488327 5.025590 5.987006 4.288589 4.063606 4.248725 4.835796 0.000000 12.050628 11.891897 7.302709 2.405348 2.137029 11.463016 9.414393 9.836161 8.055236 10.577281 11.131467 6.884396 9.721410 11.030692 5.479246 10.351296 12.641521 10.517312 4.500284 5.367476 3.107947 2.921866 4.261979 3.608924 1.100128 9.429832 8.167667 8.033022 10.889316 9.322095 10.476350 12.706630 13.657453 5.071864 6.352873 4.614329 3.541026 4.338988 4.251730 1.800699 0.000000 12.115556 12.136070 8.281834 3.868310 2.044734 11.950961 10.036979 10.361880 8.600308 10.886596 11.371580 7.645252 10.375377 11.384438 6.169121 10.907353 12.730113 11.061401 5.496855 5.674508 4.126851 3.341209 4.349878 5.203868 1.100686 10.240280 8.713889 8.352298 11.102509 10.151585 11.114086 12.658362 13.792224 6.269294 6.492733 4.295275 5.222392 5.748747 5.905769 1.809633 1.813758 0.000000 C19H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.20699999999977 AuxInfo=1/0/N:25,24,13,20,23,16,9,10,19,18,17,8,15,7,12,22,14,21,11,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.2,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:42OOO1OON1CC3CC3C3C3C3C3C3C3CC2C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s10;s3s9;s8;s2s11;s12;s13s14;s1s2;s6s7;s15;s15;s4s19;s5s21;s20s22;s4;s5;s7;s9;s9;s10;s13;s16;s17;s17;s19;s20;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3471128 0.0914032 0.0850589 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= 17020 NPrTT= 88147 LenC2= 13527 LenP2D= 41950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.49D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1163.22340919473 -1163.32335842552 -0.099949230792 -1163.39597013434 -0.072611708818 -1162.83863685446 0.557333279876 -1163.49482113437 -0.656184279902 -1163.53739833388 -0.042577199515 -1163.54091836969 -0.003520035808 -1163.54140381520 -0.000485445506 -1163.54144436805 -0.000040552858 -1163.54146641830 -0.000022050247 -1163.54154761045 -0.000081192146 -1163.54155247100 -0.000004860553 -1163.54154914759 0.000003323412 -1163.54155322386 -0.000004076276 -1163.54155337343 -0.000000149563 -1163.54155337974 -0.000000006318 -1163.54155338005 -0.000000000309 -1163.54155338015 -0.000000000095 -1163.54155338016 -0.000000000017 -1163.54155338 19 1.158010230216e+03 -6.711252456559e+03 2.392030321195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.54D+02 1.68D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.95D+02 2.39D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.31D+00 1.05D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.20D-03 3.06D-03. 100 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.73D-07 5.38D-05. 14 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.87D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.71D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.863 -21.167 205.618 5.828 -9.969 208.815 498.640 -56.858 377.906 -5.373 -29.622 478.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6016.500S 2018-04-27T13:42:26.000+02:00 -18.81390 -18.81367 -18.81182 -18.80730 -18.76250 -14.01129 -10.02035 -9.99907 -9.98961 -9.98631 -9.97398 -9.97327 -9.96561 -9.95540 -9.95366 -9.94552 -9.92994 -9.92901 -9.92808 -9.92623 -9.92296 -9.92121 -9.91904 -9.91891 -9.91091 -1.03157 -0.99276 -0.97469 -0.95673 -0.94794 -0.83589 -0.79746 -0.79627 -0.75387 -0.71848 -0.70321 -0.69432 -0.68967 -0.66128 -0.65513 -0.62907 -0.61265 -0.57350 -0.57108 -0.56222 -0.55764 -0.51326 -0.49145 -0.48353 -0.47834 -0.46913 -0.46840 -0.46074 -0.45397 -0.44838 -0.43226 -0.42144 -0.41537 -0.41449 -0.41056 -0.40536 -0.39825 -0.39289 -0.38632 -0.37796 -0.37214 -0.36512 -0.36180 -0.35878 -0.35543 -0.34731 -0.33122 -0.32727 -0.32317 -0.31567 -0.31203 -0.31112 -0.30301 -0.29797 -0.28987 -0.28835 -0.28775 -0.27640 -0.27442 -0.22884 -0.22612 -0.21647 -0.20049 -0.18816 -0.10162 -0.04688 -0.04524 -0.03755 -0.01298 -0.00611 -0.00513 0.01245 0.02461 0.04291 0.04906 0.06340 0.07516 0.07686 0.08132 0.08948 0.09695 0.09963 0.10136 0.11049 0.12292 0.12490 0.13403 0.14024 0.14352 0.14951 0.15190 0.15352 0.15903 0.16453 0.16881 0.17223 0.17318 0.17621 0.17893 0.18886 0.19486 0.20228 0.20810 0.21917 0.22276 0.23212 0.23307 0.23411 0.23792 0.24323 0.24356 0.25100 0.25929 0.26493 0.26772 0.27625 0.28127 0.28304 0.28808 0.29295 0.29595 0.29713 0.30562 0.31576 0.31847 0.32517 0.32969 0.33729 0.34047 0.35032 0.35659 0.35980 0.36472 0.37237 0.37490 0.38021 0.38518 0.39018 0.39392 0.40033 0.40271 0.40608 0.41107 0.41556 0.42159 0.42516 0.42792 0.43578 0.44138 0.44445 0.45738 0.46757 0.48388 0.48785 0.49113 0.50400 0.51343 0.52588 0.53037 0.54120 0.55425 0.57390 0.58332 0.58953 0.60144 0.60272 0.61598 0.62529 0.63009 0.64642 0.64885 0.65149 0.66303 0.71437 0.72231 0.73368 0.74793 0.75158 0.75675 0.76202 0.78666 0.79375 0.80672 0.81133 0.81511 0.82285 0.82905 0.83663 0.84600 0.86373 0.86875 0.87192 0.89942 0.91079 0.93609 0.95041 0.95078 0.96205 0.98663 0.98998 0.99697 1.01755 1.02714 1.03356 1.03830 1.04692 1.06236 1.07168 1.07377 1.08035 1.10250 1.10425 1.11396 1.12767 1.13675 1.14975 1.16714 1.18205 1.20416 1.23291 1.24149 1.29186 1.29783 1.33131 1.35691 1.37283 1.40165 1.43802 1.47246 1.70472 1.74200 1.74458 1.75422 1.77712 22.25563 22.30884 22.45325 22.49140 22.50150 22.51771 22.52278 22.54334 22.56079 22.56914 22.60497 22.61256 22.64634 22.67160 22.68460 22.70508 22.72042 22.77485 22.78003 31.49421 41.52596 41.53632 41.54193 41.54512 41.55210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.266269 -0.262090 -0.257067 -0.291866 -0.265889 -0.011772 -0.237028 0.514303 -0.571261 -0.506674 0.205974 0.138545 -0.424673 0.160518 0.333364 -0.336113 -0.204487 -0.240684 -0.489389 -0.345522 0.235977 0.207445 -0.349390 -0.535038 -0.495829 0.297157 0.266669 0.256036 0.271931 0.270165 0.252154 0.240905 0.234586 0.289728 0.242633 0.258755 0.243845 0.230625 0.233886 0.225710 0.249243 0.230887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.266269 -0.262090 -0.257067 -0.291866 -0.265889 -0.011772 0.060130 0.514303 -0.048556 -0.234743 0.205974 0.138545 -0.154508 0.160518 0.333364 -0.083960 0.271004 -0.240684 -0.199661 -0.102889 0.235977 0.207445 -0.090635 0.173318 0.210010 0.00000 1.88242237e+00 -1.99419220e+00 3.22825421e-01 2.99863053e+02 -2.11665407e+01 2.05617656e+02 5.82752107e+00 -9.96915667e+00 2.08814503e+02 -5.8173 -3.3330 -2.0529 -0.0009 -0.0009 -0.0008 9.9279 17.7894 23.7353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9051 17.7707 23.7220 31.3740 60.5248 69.7680 76.6059 90.7582 95.2714 104.6932 121.5964 134.0340 149.3261 179.4564 185.2043 200.9332 217.5424 235.3534 263.3572 267.5402 297.7739 312.8391 324.3549 347.5462 371.1877 391.2702 423.2474 430.0827 434.6820 462.0325 506.8819 518.9970 545.1316 559.1334 567.9063 599.4178 608.2975 632.2507 634.6141 676.4255 714.6016 720.5294 726.1645 733.5830 755.0058 782.1101 818.4912 824.2952 836.0023 857.4790 878.1564 884.3040 904.0808 939.9809 944.9082 950.5623 962.6184 968.6884 979.7473 989.5682 1029.4355 1059.1646 1062.4768 1070.7055 1107.9041 1112.7521 1120.4261 1125.4349 1129.5445 1152.5388 1154.2778 1162.4222 1173.4720 1190.4136 1220.4449 1238.2998 1242.5577 1261.0017 1266.7484 1281.0633 1302.8809 1324.3703 1363.6370 1379.4622 1402.4902 1417.8904 1432.6017 1437.5041 1442.9688 1448.1665 1455.4036 1462.8335 1467.3289 1474.3754 1475.4641 1485.9786 1500.6078 1551.9343 1576.2239 1609.8308 1612.2561 1629.4262 2190.0453 2969.3225 2985.7536 3001.1476 3001.4317 3001.9395 3061.0404 3061.0870 3107.1038 3111.8942 3129.0613 3134.9841 3153.8739 3157.9252 3162.9772 3163.0805 3175.8813 3183.1170 6.1931 4.8117 5.0978 2.9806 7.1072 6.2420 2.8036 3.7090 4.8380 3.6088 5.8535 5.0239 1.6466 3.4821 2.7191 3.4876 6.3286 3.3462 1.6855 3.7688 5.9551 4.1107 5.9991 5.0375 5.1550 5.4852 4.9213 4.5288 3.8978 3.5531 3.8931 5.1271 6.0691 6.1438 5.1527 6.1771 5.6636 4.2625 4.4239 9.1759 6.3511 4.3932 4.4607 3.9597 5.4882 5.7272 1.4788 1.4580 6.1233 5.0590 1.5394 2.6598 1.6915 2.3894 1.3640 1.6407 8.1431 5.6443 5.2853 3.9547 3.0652 2.9464 3.4353 1.4929 1.2487 1.2577 1.8632 1.1707 1.3761 1.3843 1.4592 1.4396 1.7785 1.3822 1.5317 1.6505 2.3653 1.5881 3.0735 1.6473 1.7060 1.9753 1.2660 4.3302 3.5818 2.5464 1.1886 1.2432 3.5605 1.5077 1.0571 1.0603 1.0494 1.2274 1.6652 1.4139 2.6564 8.0929 7.6271 6.7165 7.7494 8.3386 12.5534 1.0323 1.0637 1.0676 1.0431 1.0596 1.0992 1.1017 1.1113 1.1029 1.1005 1.1059 1.0876 1.0899 1.0930 1.0901 1.0967 1.0964 0.0004 0.0009 0.0017 0.0017 0.0153 0.0179 0.0097 0.0180 0.0259 0.0233 0.0510 0.0532 0.0216 0.0661 0.0550 0.0830 0.1765 0.1092 0.0689 0.1589 0.3111 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