Gaussian 09 GINC-KIMIK2020 CBGUSER 000149421 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18173.inp" -scrdir="/scratch/" chk=000149421.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000149421 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 16 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 15 34 3 4 6 5 10 8 12 7 13 9 14 9 16 11 15 21 11 22 23 17 24 19 25 26 27 28 18 20 29 18 30 31 20 32 33 1.3672 0.9725 1.4256 1.4449 1.4098 1.445 1.4097 1.4154 1.4201 1.4153 1.4203 1.3931 1.4974 1.3909 1.4062 1.3908 1.4062 1.0896 1.3931 1.087 1.0881 1.3983 1.0704 1.3982 1.0868 1.0948 1.0947 1.0988 1.3905 1.3905 1.0885 1.3851 1.0864 1.0864 1.3852 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 9 4 4 11 6 6 7 3 3 11 8 8 10 4 4 17 5 5 19 6 6 6 26 26 27 1 1 8 7 7 20 12 12 18 15 15 17 13 13 20 16 16 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 4 6 6 5 10 10 8 12 12 7 13 13 9 14 14 9 16 16 11 15 15 7 21 21 11 22 22 10 23 23 17 24 24 19 25 25 26 27 28 27 28 28 8 18 18 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 109.4503 120.6721 117.0712 122.2567 120.6683 117.0763 122.2554 119.2715 124.6172 116.1113 119.2807 124.6117 116.1076 122.5421 127.1771 110.2808 119.6028 121.0366 119.3606 119.6059 121.0352 119.3588 120.8348 120.8764 118.2888 122.537 121.3972 116.0658 120.8371 121.568 117.595 122.4741 127.1736 110.3523 122.4721 121.2103 116.3176 111.1874 111.1871 112.684 114.7371 103.2904 103.2863 121.6073 117.3844 121.0083 121.0124 120.6145 118.3731 119.949 120.0717 119.9793 119.422 121.2067 119.3713 119.9532 119.9166 120.1302 119.4182 120.2449 120.3369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 8 8 3 3 13 13 3 3 7 7 2 2 14 14 2 2 2 9 9 9 5 5 16 16 5 5 9 9 4 4 15 15 4 4 11 11 3 3 22 22 4 4 24 24 5 5 25 25 1 1 8 8 7 7 29 29 12 12 30 30 13 13 32 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 15 15 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 16 16 16 16 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 8 18 5 10 5 10 8 12 8 12 9 14 9 14 7 13 7 13 11 22 11 22 11 15 11 15 17 24 17 24 9 16 9 16 19 25 19 25 7 21 7 21 26 27 28 26 27 28 6 21 6 21 20 29 20 29 10 23 10 23 1 18 1 18 8 23 8 23 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 33 -179.9949 0.0192 180.0 -0.009 0.0182 -179.9909 -0.0093 179.9847 179.9715 -0.0345 0.0057 179.9975 -179.9759 0.016 -0.0325 179.9761 179.9771 -0.0144 0.024 -179.9955 -179.9852 -0.0047 0.0137 179.9948 -179.9808 0.0003 179.996 -0.0121 -0.0099 179.9821 0.0227 -179.9868 -179.9852 0.0054 179.9815 -0.0086 -0.0102 179.9998 -0.0155 179.9967 179.9915 0.0037 -64.5681 64.5982 -179.9876 115.4245 -115.4091 0.0051 0.0007 179.9888 -179.99 -0.0019 -0.0006 -179.9948 179.99 -0.0042 0.0005 179.9937 -179.9808 0.0124 -179.9762 0.0093 0.0049 179.9904 -0.0203 179.9862 179.9982 0.0048 0.01 179.9952 -179.9832 0.0021 0.0102 -179.9923 -179.9993 -0.0018 179.9767 -0.014 -0.0094 180.0 0.0002 -179.9964 179.9945 -0.002 -0.0001 179.9908 -179.9853 0.0055 -0.0048 179.9917 179.9977 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 57078 LenC2= 9878 LenP2D= 32706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.25D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.01538 0.01605 0.01729 0.01758 0.01768 0.01816 0.01879 0.01930 0.01943 0.01961 0.01985 0.01988 0.02062 0.02070 0.02074 0.02104 0.02110 0.02125 0.02126 0.02131 0.02191 0.02191 0.02194 0.02195 0.02206 0.02208 0.02252 0.02252 0.06801 0.07408 0.14209 0.15950 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16061 0.16129 0.16201 0.21978 0.22126 0.22397 0.22619 0.23141 0.23633 0.24241 0.24687 0.24790 0.24985 0.24992 0.25273 0.25626 0.32323 0.33164 0.33831 0.34240 0.34271 0.34828 0.34988 0.35035 0.35170 0.35211 0.35235 0.35254 0.35288 0.35355 0.37122 0.37305 0.38141 0.38635 0.40048 0.40244 0.40360 0.40890 0.42638 0.43466 0.43686 0.45073 0.45261 0.45395 0.45601 0.45986 0.46156 0.46648 0.47069 0.47439 0.48366 0.51061 0.52814 0.86485 RFO step: Lambda=-4.17094705D-05 EMin= 8.00180952D-03 1 2 3 0.00206492 0.00000232 0.00000000 0.00000204 0.00000026 0.00000026 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 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 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 2.65944 1.86861 2.74223 2.79809 2.77802 2.76486 2.71977 2.74501 2.71617 2.71571 2.70949 2.63599 2.88387 2.70367 2.70492 2.70632 2.71297 2.07311 2.60618 2.06362 2.06474 2.64759 2.04687 2.64652 2.06570 2.08904 2.08905 2.08513 2.64365 2.64020 2.07239 2.68005 2.07014 2.07420 2.69665 2.07065 2.07030 1.93173 2.06146 2.04938 2.17234 2.12625 2.09130 2.06563 2.07700 2.18135 2.02483 2.07311 2.15982 2.05025 2.08359 2.20080 1.99879 2.06769 2.10243 2.11306 2.10407 2.10292 2.07620 2.16636 2.06861 2.04822 2.13441 2.08673 2.06204 2.09813 2.07289 2.11217 2.13157 2.11797 2.03365 2.11932 2.10541 2.05846 1.96440 1.96439 1.90684 1.89218 1.86545 1.86543 2.02507 2.13490 2.12322 2.10674 2.07463 2.10182 2.12130 2.07880 2.08309 2.06253 2.11326 2.10739 2.10413 2.08745 2.09161 2.08351 2.10271 2.09697 -3.14151 0.00025 -3.14155 -0.00012 0.00034 -3.14142 -0.00014 3.14136 3.14114 -0.00055 0.00004 3.14150 -3.14124 0.00022 -0.00053 3.14121 3.14122 -0.00022 0.00034 -3.14151 -3.14141 -0.00008 0.00020 3.14154 -3.14131 0.00003 3.14154 -0.00016 -0.00015 3.14134 0.00035 -3.14137 -3.14138 0.00008 3.14130 -0.00015 -0.00014 3.14159 -0.00022 3.14152 3.14149 0.00004 -1.07217 1.07240 -3.14149 2.06930 -2.06932 -0.00003 0.00002 3.14148 -3.14145 0.00001 -0.00001 -3.14153 3.14145 -0.00007 0.00001 3.14152 -3.14134 0.00017 -3.14132 0.00010 0.00003 3.14145 -0.00029 3.14139 3.14157 0.00006 0.00013 3.14154 -3.14137 0.00005 0.00013 -3.14149 3.14158 -0.00004 3.14129 -0.00018 -0.00012 3.14159 -0.00001 -3.14156 3.14151 -0.00004 0.00001 3.14148 -3.14140 0.00007 -0.00005 3.14150 3.14157 -0.00006 0.00055 -0.00009 -0.00140 -0.00110 -0.00039 0.00016 0.00006 -0.00121 0.00038 -0.00048 -0.00002 -0.00094 -0.00098 -0.00035 -0.00027 -0.00032 -0.00025 0.00010 0.00001 -0.00011 -0.00005 -0.00082 -0.00005 -0.00020 -0.00010 -0.00007 -0.00007 -0.00010 -0.00074 -0.00030 -0.00007 0.00022 -0.00006 -0.00022 -0.00044 -0.00008 -0.00012 -0.00052 0.00039 0.00008 -0.00048 0.00000 -0.00019 0.00020 0.00012 -0.00029 0.00017 -0.00016 0.00036 -0.00020 0.00017 -0.00019 0.00002 0.00002 0.00021 -0.00023 0.00010 -0.00030 0.00020 -0.00012 0.00007 0.00004 -0.00012 -0.00025 0.00036 -0.00031 -0.00034 0.00065 0.00005 -0.00046 0.00041 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00020 0.00015 0.00015 -0.00023 -0.00024 0.00048 -0.00004 -0.00019 0.00024 -0.00021 0.00035 -0.00014 -0.00018 0.00022 -0.00003 0.00007 0.00018 -0.00025 -0.00004 0.00023 -0.00020 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00075 0.00204 -0.00030 -0.00150 0.00180 -0.00068 0.00200 -0.00133 -0.00085 0.00126 -0.00040 0.00037 0.00125 -0.00162 -0.00024 0.00164 -0.00140 0.00007 -0.00012 -0.00001 0.00035 -0.00027 0.00009 -0.00013 -0.00005 0.00014 0.00023 0.00002 0.00013 -0.00026 -0.00014 0.00041 0.00023 0.00006 -0.00013 -0.00039 -0.00018 -0.00004 0.00016 -0.00006 0.00016 -0.00014 0.00008 -0.00005 0.00001 0.00004 0.00010 -0.00030 -0.00018 -0.00012 -0.00001 0.00030 0.00004 0.00011 -0.00014 0.00009 0.00001 -0.00001 -0.00009 0.00232 -0.00207 0.00012 0.00243 -0.00196 0.00023 0.00005 0.00013 -0.00007 0.00001 -0.00005 -0.00009 0.00008 0.00003 0.00004 0.00009 -0.00018 -0.00012 -0.00032 -0.00013 -0.00010 0.00008 0.00019 0.00013 -0.00002 -0.00007 -0.00011 0.00008 -0.00016 0.00002 -0.00017 -0.00014 0.00007 0.00011 0.00026 0.00016 0.00006 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00006 0.00015 -0.00013 -0.00004 0.00012 0.00012 0.00008 0.00008 2.66112 1.86855 2.73877 2.79577 2.77827 2.76501 2.71997 2.74225 2.71762 2.71439 2.70937 2.63386 2.88083 2.70304 2.70442 2.70584 2.71254 2.07346 2.60594 2.06342 2.06458 2.64550 2.04644 2.64603 2.06555 2.08886 2.08886 2.08469 2.64181 2.63952 2.07219 2.68077 2.06999 2.07355 2.69597 2.07044 2.06997 1.92862 2.06210 2.04909 2.17200 2.12679 2.09132 2.06508 2.07698 2.18109 2.02512 2.07270 2.16077 2.04972 2.08386 2.20111 1.99822 2.06770 2.10325 2.11224 2.10492 2.10160 2.07667 2.16623 2.06884 2.04811 2.13419 2.08447 2.06453 2.09687 2.07001 2.11631 2.13210 2.11468 2.03641 2.11920 2.10510 2.05888 1.96407 1.96408 1.90716 1.88924 1.86720 1.86717 2.02378 2.13415 2.12526 2.10644 2.07313 2.10362 2.12062 2.08080 2.08176 2.06168 2.11452 2.10699 2.10450 2.08870 2.08999 2.08327 2.10435 2.09557 -3.14145 0.00013 -3.14156 0.00023 0.00007 -3.14133 -0.00027 3.14131 3.14128 -0.00032 0.00005 -3.14156 -3.14150 0.00007 -0.00012 3.14143 3.14128 -0.00035 -0.00004 3.14149 -3.14145 0.00008 0.00014 -3.14148 -3.14145 0.00012 3.14149 -0.00015 -0.00011 3.14144 0.00005 -3.14155 -3.14151 0.00008 -3.14159 -0.00011 -0.00003 3.14145 -0.00013 3.14152 3.14148 -0.00005 -1.06985 1.07033 -3.14137 2.07173 -2.07128 0.00020 0.00008 -3.14158 -3.14151 0.00002 -0.00006 3.14156 3.14153 -0.00003 0.00005 -3.14157 -3.14151 0.00005 3.14155 -0.00003 -0.00008 3.14153 -0.00010 3.14152 3.14155 -0.00001 0.00002 -3.14157 -3.14153 0.00007 -0.00005 3.14155 -3.14153 0.00007 3.14155 -0.00002 -0.00006 3.14156 -0.00002 -3.14156 3.14155 0.00000 0.00007 -3.14155 -3.14153 0.00004 0.00007 -3.14157 -3.14153 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001399 0.000263 0.009020 0.002065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.089732e-05 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 16 17 17 18 19 19 20 15 34 3 4 6 5 10 8 12 7 13 9 14 9 16 11 15 21 11 22 23 17 24 19 25 26 27 28 18 20 29 18 30 31 20 32 33 1.4073 0.9888 1.4511 1.4807 1.4701 1.4631 1.4392 1.4526 1.4373 1.4371 1.4338 1.3949 1.5261 1.4307 1.4314 1.4321 1.4356 1.097 1.3791 1.092 1.0926 1.401 1.0832 1.4005 1.0931 1.1055 1.1055 1.1034 1.399 1.3971 1.0967 1.4182 1.0955 1.0976 1.427 1.0957 1.0956 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 15 3 3 4 2 2 5 2 2 8 3 3 7 2 2 9 5 5 9 4 4 11 6 6 7 3 3 11 8 8 10 4 4 17 5 5 19 6 6 6 26 26 27 1 1 8 7 7 20 12 12 18 15 15 17 13 13 20 16 16 19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 4 6 6 5 10 10 8 12 12 7 13 13 9 14 14 9 16 16 11 15 15 7 21 21 11 22 22 10 23 23 17 24 24 19 25 25 26 27 28 27 28 28 8 18 18 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 110.6799 118.1131 117.4207 124.4662 121.825 119.8229 118.3521 119.0033 124.9824 116.0143 118.7804 123.7488 117.4708 119.3809 126.0968 114.5222 118.4699 120.4605 121.0696 120.5542 120.4885 118.9574 124.123 118.5226 117.3543 122.2925 119.561 118.1465 120.214 118.7678 121.0182 122.13 121.3505 116.5196 121.428 120.6312 117.9408 112.5517 112.5514 109.2537 108.414 106.8824 106.8813 116.0279 122.3206 121.6515 120.7071 118.8675 120.4254 121.5414 119.1065 119.3521 118.1744 121.0811 120.7445 120.5575 119.602 119.8405 119.3761 120.4764 120.1476 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 34 34 4 4 6 6 3 3 6 6 3 3 4 4 2 2 10 10 2 2 5 5 2 2 12 12 2 2 8 8 3 3 13 13 3 3 7 7 2 2 14 14 2 2 2 9 9 9 5 5 16 16 5 5 9 9 4 4 15 15 4 4 11 11 3 3 22 22 4 4 24 24 5 5 25 25 1 1 8 8 7 7 29 29 12 12 30 30 13 13 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 15 15 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 16 16 16 16 11 11 11 11 15 15 15 15 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 8 18 5 10 5 10 8 12 8 12 9 14 9 14 7 13 7 13 11 22 11 22 11 15 11 15 17 24 17 24 9 16 9 16 19 25 19 25 7 21 7 21 26 27 28 26 27 28 6 21 6 21 20 29 20 29 10 23 10 23 1 18 1 18 8 23 8 23 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 -179.9954 0.0145 -179.9975 -0.0069 0.0193 -179.9901 -0.0079 179.9868 179.9739 -0.0314 0.002 -180.0055 -179.98 0.0125 -0.0305 179.9779 179.9788 -0.0128 0.0198 180.0045 -179.9893 -0.0046 0.0113 -180.0029 -179.9839 0.002 179.9968 -0.0092 -0.0083 179.9857 0.0198 -179.9872 -179.9881 0.0049 -180.0165 -0.0084 -0.0082 179.9999 -0.0126 179.9956 179.9941 0.0022 -61.4308 61.4437 -179.9943 118.562 -118.5635 -0.0015 0.0013 -180.0067 -179.9916 0.0004 -0.0007 180.0033 179.9921 -0.0039 0.0008 -180.0042 -179.9853 0.0098 180.0156 0.0058 0.0016 179.9918 -0.0166 179.9884 179.9985 0.0035 0.0072 -180.003 -179.987 0.0027 0.0073 180.0057 -180.0006 -0.0023 179.9824 -0.0106 -0.0072 179.9998 -0.0005 -179.998 179.9955 -0.0021 0.0008 -180.0062 -179.9889 0.0041 -0.0028 -180.0053 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 0 244.20269999999988 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AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937236 0.000000 5.060434 1.451128 0.000000 3.757263 1.480685 2.514589 0.000000 6.463409 2.546689 1.463103 3.876431 0.000000 6.309232 1.470066 2.496333 2.610977 2.900313 0.000000 7.522223 2.920335 2.496101 4.399497 1.437090 2.496361 0.000000 2.411377 2.527482 2.868798 1.452595 4.330070 3.906964 5.219736 0.000000 7.403281 2.473657 2.823635 3.858713 2.464231 1.394908 1.430720 4.997982 0.000000 4.125400 2.500903 1.439241 2.865185 2.492406 3.822076 3.799797 2.437381 4.262750 0.000000 2.746583 2.899201 2.468653 2.505206 3.776374 4.366593 4.962864 1.432124 5.144016 1.379130 0.000000 4.217640 2.588185 3.869238 1.437335 5.128739 3.136872 5.389824 2.451003 4.526982 4.297748 3.778546 0.000000 7.066291 3.877007 2.554862 5.069284 1.433799 4.332668 2.453978 5.222794 3.759165 2.944074 4.322316 6.409465 0.000000 6.925058 2.670855 3.947460 3.207131 4.417930 1.526080 3.825365 4.655542 2.457996 5.166580 5.455962 3.013629 5.846350 0.000000 1.407315 3.849077 4.304031 2.507433 5.764365 5.115635 6.635517 1.435642 6.313798 3.735196 2.470410 2.811927 6.612385 5.588280 0.000000 8.874577 4.351522 3.814669 5.830879 2.489916 3.792370 1.431384 6.616289 2.491903 4.982143 6.241664 6.794919 2.824387 4.937877 8.041262 0.000000 3.729488 3.866200 4.995498 2.484123 6.353017 4.537185 6.740666 2.822078 5.925442 5.113345 4.253549 1.401044 7.548085 4.313639 2.417021 8.158038 0.000000 2.458224 4.386989 5.196105 2.907381 6.645125 5.388208 7.300732 2.475073 6.718768 4.910760 3.764358 2.460307 7.658930 5.472071 1.398961 8.731508 1.418219 0.000000 8.466527 5.018269 3.831114 6.324207 2.472077 5.164951 2.828101 6.592518 4.258765 4.344442 5.722792 7.600443 1.400477 6.603361 7.995214 2.438098 8.807530 9.004444 0.000000 9.292691 5.219015 4.335831 6.654837 2.873598 4.953814 2.458305 7.203666 3.768516 5.206129 6.563235 7.774998 2.455559 6.224932 8.637851 1.397131 9.085073 9.491420 1.427008 0.000000 8.398435 3.465399 3.920631 4.751618 3.445408 2.147253 2.166301 5.987058 1.097042 5.359678 6.221005 5.199095 4.618039 2.587214 7.248448 2.685328 6.593531 7.523688 4.867635 4.077849 0.000000 4.724716 3.488138 2.194244 3.957113 2.694055 4.688966 4.124598 3.417603 4.885636 1.092023 2.124945 5.388733 2.565785 6.112629 4.594452 5.080681 6.167052 5.858132 3.907855 5.004397 5.962384 0.000000 2.347636 3.991774 3.461982 3.485494 4.648381 5.459106 5.925828 2.179654 6.206262 2.156106 1.092611 4.630221 4.949908 6.529601 2.669763 7.137832 4.853667 4.066786 6.330229 7.315408 7.290547 2.457443 0.000000 5.299531 2.864315 4.292025 2.204347 5.354691 2.866589 5.323779 3.454530 4.231785 5.000554 4.692817 1.083159 6.729684 2.246240 3.892961 6.657332 2.119278 3.412045 7.798980 7.774885 4.701507 6.085099 5.615402 0.000000 6.604028 4.259961 2.817135 5.218042 2.201778 5.008905 3.457037 5.062828 4.658413 2.633163 3.932036 6.631258 1.093123 6.534213 6.361631 3.916828 7.631148 7.537882 2.142634 3.431596 5.593523 1.890432 4.346509 7.108971 0.000000 6.798160 3.037112 4.370691 3.254927 4.984025 2.201138 4.506517 4.662372 3.207442 5.465662 5.593754 2.800200 6.399640 1.105473 5.439056 5.639402 3.964312 5.179031 7.216664 6.896289 3.352055 6.451706 6.627996 1.964199 7.019975 0.000000 6.798656 3.037189 4.370783 3.255232 4.983944 2.201138 4.506475 4.662841 3.207451 5.465849 5.594146 2.800359 6.399469 1.105477 5.439577 5.639319 3.964650 5.179526 7.216493 6.896148 3.352051 6.451864 6.628445 1.963762 7.019792 1.793380 0.000000 8.012608 3.544922 4.647935 4.274243 4.811938 2.157996 3.907451 5.711677 2.479331 5.976038 6.416394 4.106126 6.188095 1.103403 6.685912 4.756407 5.375152 6.566378 6.734419 6.125909 2.119595 6.842168 7.503097 3.272065 7.003261 1.774272 1.774262 0.000000 9.698509 4.963110 4.678363 6.431456 3.474023 4.106178 2.183398 7.370483 2.712186 5.942491 7.142376 7.228221 3.920970 4.972404 8.769101 1.096663 8.621900 9.334405 3.439216 2.169444 2.440056 6.126053 8.087042 6.931054 5.013488 5.689957 5.689888 4.549439 0.000000 4.625838 4.743692 5.973466 3.465376 7.277182 5.181987 7.528294 3.917507 6.574110 6.185044 5.349021 2.157811 8.527001 4.648699 3.410212 8.918827 1.095473 2.175891 9.746568 9.929071 7.112562 7.247682 5.930730 2.417584 8.667240 4.192920 4.193105 5.622436 9.286169 0.000000 2.729442 5.484601 6.263706 4.004955 7.719315 6.464405 8.397610 3.473849 7.806151 5.880294 4.648300 3.453229 8.692877 6.457439 2.178831 9.828156 2.192645 1.097622 10.052648 10.574247 8.590931 6.770737 4.761738 4.306475 8.513329 6.105418 6.105921 7.537639 10.430442 2.516336 0.000000 9.042860 5.992982 4.714884 7.229269 3.459540 6.236046 3.923836 7.348759 5.354482 4.986277 6.336973 8.553443 2.162878 7.689028 8.710988 3.429685 9.709903 9.802670 1.095740 2.189311 5.946651 4.343614 6.800402 8.813860 2.453969 8.287267 8.287074 7.830007 4.345164 10.681797 10.822587 0.000000 10.376436 6.286827 5.431376 7.734059 3.969123 5.923499 3.454335 8.299192 4.658100 6.276423 7.641053 8.824128 3.445124 7.106941 9.733280 2.169066 10.149528 10.581435 2.192472 1.095557 4.781016 6.010904 8.365708 8.773799 4.326900 7.787897 7.787737 6.888175 2.508147 10.972452 11.665933 2.522456 0.000000 0.988828 5.771124 6.004775 4.486087 7.424183 7.086329 8.443248 3.256108 8.244771 5.111084 3.731954 4.691858 8.053373 7.561238 1.985242 9.812851 3.922034 2.517642 9.453757 10.265192 9.207486 5.707821 3.304032 5.747681 7.589988 7.362881 7.363415 8.661711 10.610413 4.647977 2.363548 10.030725 11.351464 0.000000 0.7559196 0.2221072 0.1718565 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 57078 LenC2= 9835 LenP2D= 32442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.271605292547 -806.383866305965 -0.112261013418 -806.544425331530 -0.160559025565 -806.550965291131 -0.006539959601 -806.568666196999 -0.017700905869 -806.570090076907 -0.001423879908 -806.570137148184 -0.000047071277 -806.570153558622 -0.000016410438 -806.570298920865 -0.000145362243 -806.570298157804 0.000000763061 -806.570299391246 -0.000001233443 -806.570299471397 -0.000000080151 -806.570299497584 -0.000000026187 -806.570299498842 -0.000000001258 -806.570299498896 -0.000000000054 -806.570299498892 0.000000000005 -806.570299498894 -0.000000000003 -806.570299499 17 8.037932138485e+02 -4.674462531350e+03 1.664859372384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36471985e-01 -4.09827494e-01 1.39614216e-04 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 8 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 -0.012206217 0.033748670 -0.000013046 0.002369420 0.004539709 -0.000027631 -0.000314056 -0.003138852 0.000043344 0.002930208 -0.017473704 0.000012987 -0.002485790 0.014321192 -0.000012417 -0.029231363 -0.042134432 -0.000013914 -0.013490735 0.001882391 0.000008658 0.009430736 0.006117969 0.000008685 0.017928901 -0.003272420 0.000009236 0.014592507 0.021261499 -0.000029589 -0.033061829 0.028124750 0.000011581 0.018084262 -0.012298511 0.000001360 0.000550776 0.012613003 -0.000016554 0.001263994 -0.015480543 -0.000056230 0.018746011 -0.023546988 0.000006312 -0.019716984 0.001147476 0.000003348 -0.010758950 -0.007658333 0.000011411 0.010369134 0.005372574 -0.000009460 0.014131464 0.022153246 0.000018836 -0.013466755 -0.022938259 -0.000012394 0.000492383 -0.003431147 -0.000005734 -0.005950521 0.002555727 0.000002893 0.005901550 0.001172518 -0.000000334 -0.013353982 -0.004077009 0.000002474 0.005495667 0.004161040 0.000004208 0.012047015 -0.002315603 0.000191669 0.012089484 -0.002324072 -0.000125013 -0.008877329 0.002728066 -0.000007938 0.001210938 -0.006442120 -0.000003666 0.002065223 -0.005251213 -0.000002784 0.008551761 0.003248137 -0.000000780 -0.002521462 0.005898675 0.000004968 -0.006886785 -0.001034650 -0.000004464 0.014071323 0.001771210 -0.000000023 0.042134432 0.011169889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.595091428843 -806.595580110994 -0.000488682152 -806.595473356508 0.000106754486 -806.595626191199 -0.000152834691 -806.595631168663 -0.000004977464 -806.595673530005 -0.000042361342 -806.595673348329 0.000000181676 -806.595673896514 -0.000000548185 -806.595674059550 -0.000000163036 -806.595674078681 -0.000000019131 -806.595674079932 -0.000000001251 -806.595674080000 -0.000000000068 -806.595674080007 -0.000000000007 -806.595674080018 -0.000000000011 -806.595674080 14 8.024142366908e+02 -4.630150076256e+03 1.643545547558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 1.13229 0.85946 0.94678 0.89671 1.04952 1.09222 1.31610 0.25723 0.36182 0.53088 1.17436 0.81375 0.74236 0.55439 0.89779 0.90354 0.78308 -0.13765 -0.07336 0.22326 1.17435 0.81374 0.74893 0.48735 0.91187 0.91693 0.76949 -0.12073 -0.19193 0.22375 1.17437 0.81374 0.74803 0.50665 0.90641 0.91092 0.77000 -0.15726 -0.17949 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0.52942 0.93187 0.92075 0.75634 0.06640 0.06989 0.24712 1.17430 0.81412 0.74133 0.55838 0.92199 0.90972 0.81201 0.14828 0.07966 0.28074 1.17440 0.81410 0.75266 0.53798 0.92372 0.92672 0.75551 0.04012 0.08964 0.24983 1.17441 0.81413 0.75356 0.53907 0.94036 0.91347 0.75289 0.14979 -0.03200 0.24684 0.51762 0.25268 0.52072 0.25788 0.51302 0.21003 0.52303 0.23008 0.52025 0.25981 0.50962 0.25520 0.50963 0.25524 0.51492 0.23718 0.51661 0.23935 0.51653 0.26098 0.51328 0.26458 0.51626 0.25741 0.51615 0.25473 0.48312 0.15469 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 O 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 -0.443015 0.118488 0.266268 0.287521 0.136488 0.425342 0.476483 0.169943 -0.795540 -0.416390 -0.476117 -0.377429 -0.335110 -0.906259 0.129870 -0.459656 -0.262542 -0.440541 -0.264701 -0.252517 0.229693 0.221397 0.276949 0.246893 0.219935 0.235180 0.235132 0.247903 0.244037 0.222496 0.222148 0.226333 0.229127 0.362194 0.00000 6.24285650e-01 -3.24252887e-01 4.99517474e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5868 -0.8242 0.0001 1.7880 -86.6018 -102.3396 -124.5461 0.9900 0.0011 -0.0004 17.8940 2.1562 -20.0503 0.9900 0.0011 -0.0004 96.5199 4.7290 -0.0018 -8.4113 31.4355 -0.0088 3.7985 3.4117 0.0051 -0.0202 -4754.7508 -1822.7447 -144.7344 205.7400 -0.0091 -18.5149 -0.0044 -0.0353 -0.0074 -1171.5002 -1163.9305 -374.6386 -0.0106 -0.0011 12.8365 0 -806.5956741 3.934E-9 4.285E-4 13.303771,1.6031024,-14.9068734,0.7360106,0.0008339,-0.0002882 C01 [X(C19H14O1)] 0.6242856 -0.3242529 0.00005 @ 0.000093412 0.000857361 -0.000009465 0.000232930 0.001225638 -0.000031187 0.000562250 -0.001349424 0.000040459 -0.000686472 0.001072391 0.000005894 -0.000146638 -0.000213630 -0.000016398 -0.000282046 -0.000460250 -0.000001922 0.000192766 0.000344291 0.000012095 -0.000599619 -0.000274669 0.000012073 0.000677180 0.000148541 0.000005351 0.000390114 0.000032383 -0.000020403 -0.000268472 0.000148537 0.000005353 0.001444412 -0.000299043 -0.000002747 -0.000332420 -0.000085848 -0.000016744 -0.000800866 0.000547684 0.000002237 -0.000093376 -0.001892093 0.000005240 -0.000111845 0.000183547 0.000004638 -0.001074348 -0.000554124 0.000007553 0.000201299 0.001181214 -0.000002007 0.000178068 -0.000196199 0.000007022 0.000209521 -0.000047103 -0.000001589 -0.000061831 -0.000078519 -0.000002850 -0.000188626 -0.000253743 0.000000871 0.000407032 -0.000260451 0.000001146 -0.000386000 0.000188654 -0.000002868 -0.000024835 -0.000093710 0.000003206 0.000202911 0.000110707 0.000204695 0.000198476 0.000108530 -0.000205242 0.000005682 0.000135098 -0.000000458 0.000218087 -0.000030488 -0.000001495 0.000153177 0.000192487 -0.000003468 -0.000200384 -0.000144480 0.000000160 -0.000131906 -0.000176463 0.000002324 0.000107785 0.000211691 -0.000002099 -0.000085417 -0.000278518 0.000000627 244.20269999999988 AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149421 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18673.inp" -scrdir="/scratch/" chk=000149421-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149421 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 16 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001899 0.000429 0.011293 0.003323 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.559303e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.5946212701 228 536 228 68 68 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 34 34 34 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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937236 0.000000 5.060433 1.451128 0.000000 3.757263 1.480685 2.514589 0.000000 6.463409 2.546690 1.463104 3.876431 0.000000 6.309232 1.470066 2.496334 2.610977 2.900314 0.000000 7.522223 2.920334 2.496101 4.399497 1.437090 2.496361 0.000000 2.411377 2.527483 2.868798 1.452595 4.330071 3.906964 5.219737 0.000000 7.403281 2.473657 2.823635 3.858713 2.464231 1.394909 1.430719 4.997982 0.000000 4.125400 2.500903 1.439241 2.865186 2.492406 3.822076 3.799797 2.437381 4.262751 0.000000 2.746583 2.899201 2.468652 2.505206 3.776374 4.366593 4.962864 1.432124 5.144016 1.379130 0.000000 4.217640 2.588186 3.869238 1.437335 5.128739 3.136872 5.389824 2.451004 4.526983 4.297748 3.778547 0.000000 7.066290 3.877007 2.554862 5.069284 1.433798 4.332668 2.453978 5.222794 3.759164 2.944074 4.322316 6.409465 0.000000 6.925058 2.670854 3.947460 3.207130 4.417931 1.526080 3.825365 4.655542 2.457996 5.166580 5.455962 3.013628 5.846350 0.000000 1.407315 3.849077 4.304030 2.507433 5.764365 5.115634 6.635517 1.435641 6.313798 3.735196 2.470409 2.811927 6.612384 5.588279 0.000000 8.874577 4.351522 3.814669 5.830879 2.489916 3.792370 1.431384 6.616289 2.491903 4.982143 6.241663 6.794919 2.824387 4.937877 8.041261 0.000000 3.729487 3.866200 4.995497 2.484122 6.353017 4.537185 6.740665 2.822077 5.925442 5.113344 4.253548 1.401043 7.548085 4.313639 2.417020 8.158038 0.000000 2.458224 4.386989 5.196104 2.907382 6.645126 5.388208 7.300732 2.475073 6.718768 4.910760 3.764357 2.460307 7.658930 5.472071 1.398961 8.731508 1.418219 0.000000 8.466527 5.018269 3.831114 6.324207 2.472077 5.164952 2.828102 6.592519 4.258765 4.344442 5.722792 7.600444 1.400478 6.603361 7.995214 2.438098 8.807530 9.004444 0.000000 9.292691 5.219015 4.335831 6.654837 2.873598 4.953814 2.458305 7.203666 3.768516 5.206129 6.563235 7.774999 2.455559 6.224933 8.637851 1.397131 9.085073 9.491420 1.427008 0.000000 8.398435 3.465399 3.920631 4.751618 3.445408 2.147253 2.166301 5.987058 1.097042 5.359678 6.221005 5.199095 4.618039 2.587214 7.248447 2.685328 6.593531 7.523687 4.867636 4.077849 0.000000 4.724715 3.488138 2.194244 3.957114 2.694054 4.688966 4.124599 3.417603 4.885636 1.092022 2.124945 5.388734 2.565785 6.112629 4.594452 5.080681 6.167052 5.858132 3.907855 5.004398 5.962384 0.000000 2.347636 3.991774 3.461982 3.485495 4.648381 5.459106 5.925828 2.179654 6.206262 2.156105 1.092611 4.630222 4.949907 6.529600 2.669763 7.137831 4.853666 4.066786 6.330229 7.315408 7.290546 2.457443 0.000000 5.299530 2.864315 4.292025 2.204346 5.354691 2.866589 5.323779 3.454529 4.231785 5.000554 4.692816 1.083158 6.729684 2.246240 3.892960 6.657332 2.119278 3.412044 7.798980 7.774885 4.701507 6.085099 5.615402 0.000000 6.604028 4.259962 2.817135 5.218043 2.201778 5.008906 3.457038 5.062828 4.658413 2.633163 3.932037 6.631258 1.093123 6.534213 6.361631 3.916828 7.631148 7.537882 2.142635 3.431596 5.593523 1.890433 4.346508 7.108971 0.000000 6.798160 3.037112 4.370691 3.254927 4.984026 2.201138 4.506517 4.662373 3.207443 5.465663 5.593754 2.800200 6.399641 1.105473 5.439055 5.639403 3.964312 5.179031 7.216665 6.896290 3.352056 6.451707 6.627996 1.964199 7.019976 0.000000 6.798656 3.037189 4.370783 3.255232 4.983944 2.201137 4.506475 4.662842 3.207451 5.465850 5.594145 2.800360 6.399469 1.105477 5.439577 5.639319 3.964650 5.179526 7.216493 6.896148 3.352051 6.451864 6.628446 1.963763 7.019792 1.793380 0.000000 8.012607 3.544922 4.647935 4.274243 4.811939 2.157996 3.907451 5.711677 2.479332 5.976039 6.416393 4.106126 6.188096 1.103404 6.685912 4.756407 5.375152 6.566378 6.734420 6.125910 2.119595 6.842168 7.503097 3.272065 7.003262 1.774272 1.774262 0.000000 9.698509 4.963110 4.678364 6.431456 3.474024 4.106178 2.183399 7.370483 2.712186 5.942492 7.142376 7.228222 3.920971 4.972405 8.769101 1.096663 8.621900 9.334405 3.439216 2.169444 2.440056 6.126054 8.087042 6.931055 5.013489 5.689957 5.689887 4.549439 0.000000 4.625837 4.743692 5.973466 3.465377 7.277182 5.181987 7.528294 3.917507 6.574111 6.185044 5.349021 2.157811 8.527001 4.648699 3.410212 8.918827 1.095474 2.175891 9.746569 9.929072 7.112562 7.247682 5.930730 2.417584 8.667240 4.192920 4.193106 5.622437 9.286170 0.000000 2.729442 5.484601 6.263706 4.004955 7.719315 6.464404 8.397610 3.473849 7.806151 5.880294 4.648300 3.453229 8.692877 6.457438 2.178831 9.828156 2.192644 1.097622 10.052648 10.574247 8.590931 6.770737 4.761738 4.306475 8.513329 6.105418 6.105921 7.537639 10.430442 2.516335 0.000000 9.042859 5.992982 4.714884 7.229269 3.459539 6.236046 3.923836 7.348759 5.354482 4.986277 6.336972 8.553443 2.162878 7.689029 8.710988 3.429685 9.709902 9.802670 1.095740 2.189311 5.946652 4.343614 6.800401 8.813860 2.453968 8.287268 8.287074 7.830008 4.345165 10.681797 10.822587 0.000000 10.376435 6.286826 5.431375 7.734059 3.969122 5.923498 3.454335 8.299192 4.658099 6.276422 7.641053 8.824128 3.445124 7.106941 9.733280 2.169065 10.149527 10.581434 2.192472 1.095556 4.781016 6.010903 8.365707 8.773798 4.326900 7.787896 7.787736 6.888175 2.508146 10.972452 11.665932 2.522457 0.000000 0.988828 5.771125 6.004775 4.486087 7.424183 7.086329 8.443248 3.256108 8.244771 5.111084 3.731954 4.691858 8.053373 7.561237 1.985243 9.812851 3.922034 2.517642 9.453757 10.265192 9.207486 5.707821 3.304032 5.747681 7.589987 7.362881 7.363416 8.661711 10.610413 4.647976 2.363548 10.030725 11.351463 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,17,16,13,12,18,11,10,9,6,7,5,8,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4;s6s7;s3;s8s10;s4;s5;s6;s1s8;s7;s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7559196 0.2221072 0.1718565 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= 57078 LenC2= 9835 LenP2D= 32442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.324939226992 -806.423061764127 -0.098122537135 -806.572335845351 -0.149274081225 -806.584157966187 -0.011822120836 -806.594311165850 -0.010153199663 -806.595603246077 -0.001292080227 -806.595642820968 -0.000039574891 -806.595654136318 -0.000011315350 -806.595672766913 -0.000018630596 -806.595672810016 -0.000000043103 -806.595673112080 -0.000000302064 -806.595673295385 -0.000000183305 -806.595673310188 -0.000000014802 -806.595673310504 -0.000000000316 -806.595673310648 -0.000000000145 -806.595673310652 -0.000000000004 -806.595673311 16 8.024142271947e+02 -4.630150048830e+03 1.643545527055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.29D+03 1.83D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.61D+02 1.87D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.35D+00 1.15D-01. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 7.06D-04 1.92D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.04D-07 2.50D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 9.90D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.50D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.293 -14.489 231.483 -0.005 -0.003 83.204 789.993 -31.926 533.721 -0.012 -0.005 129.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851.700S 2017-07-30T16:43:54.000+02:00 -18.79750 -9.96997 -9.92412 -9.92386 -9.91981 -9.91827 -9.91525 -9.91501 -9.91192 -9.90920 -9.90860 -9.90532 -9.90495 -9.90404 -9.90384 -9.89938 -9.89869 -9.89847 -9.89683 -9.89372 -0.97557 -0.80271 -0.78258 -0.75106 -0.73742 -0.69998 -0.69483 -0.67604 -0.66069 -0.64855 -0.61749 -0.58096 -0.56785 -0.55296 -0.53925 -0.53564 -0.49219 -0.48230 -0.46683 -0.44511 -0.43943 -0.43293 -0.41740 -0.40292 -0.38836 -0.38564 -0.38067 -0.37613 -0.36520 -0.35775 -0.35471 -0.35255 -0.34849 -0.34523 -0.32919 -0.32461 -0.31331 -0.31320 -0.29518 -0.28617 -0.28520 -0.27710 -0.27085 -0.24716 -0.23700 -0.20420 -0.20123 -0.17694 -0.07467 -0.06173 -0.04519 -0.01376 -0.00749 0.02847 0.03568 0.05727 0.08230 0.09449 0.10050 0.11003 0.11245 0.11608 0.12830 0.13332 0.13891 0.14712 0.14880 0.15560 0.15702 0.17226 0.18055 0.18576 0.19376 0.20418 0.20725 0.21714 0.22103 0.22285 0.22863 0.23944 0.24269 0.25077 0.25968 0.26850 0.26893 0.27661 0.27935 0.28540 0.29567 0.29927 0.30879 0.31839 0.32223 0.32638 0.32779 0.33581 0.33892 0.34367 0.34404 0.35245 0.35285 0.36286 0.37119 0.37568 0.37677 0.38041 0.38748 0.39210 0.39531 0.39943 0.40326 0.40980 0.41613 0.42307 0.42705 0.42930 0.43190 0.43761 0.45683 0.46823 0.47071 0.48941 0.49120 0.49201 0.50321 0.51192 0.51465 0.52685 0.54989 0.55343 0.57393 0.58150 0.58541 0.59507 0.60749 0.62118 0.63219 0.64398 0.64772 0.65803 0.66306 0.68385 0.68625 0.70835 0.72394 0.72407 0.73778 0.79124 0.80739 0.83997 0.84537 0.86439 0.88660 0.89613 0.92013 0.93758 0.94851 0.96416 0.97304 0.98047 0.98958 1.00524 1.00732 1.01457 1.04823 1.05547 1.10635 1.10910 1.11412 1.12639 1.13773 1.16604 1.17891 1.19608 1.19979 1.21825 1.23546 1.26450 1.27410 1.29238 1.30232 1.38931 1.41078 1.42065 1.44813 1.49612 1.53331 1.73061 22.24820 22.44126 22.49889 22.53366 22.56723 22.57747 22.61472 22.62476 22.64981 22.65471 22.68061 22.70033 22.72107 22.75020 22.77402 22.77907 22.79298 22.80817 22.81841 41.51662 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 O 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 -0.443012 0.118470 0.266240 0.287607 0.136456 0.425327 0.476531 0.169888 -0.795543 -0.416385 -0.476126 -0.377401 -0.335104 -0.906253 0.129844 -0.459672 -0.262544 -0.440530 -0.264698 -0.252516 0.229697 0.221401 0.276951 0.246887 0.219937 0.235180 0.235132 0.247900 0.244038 0.222498 0.222146 0.226332 0.229126 0.362195 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 O C C C C C C C C C C C C C C C C C C C -0.080817 0.118470 0.266240 0.287607 0.136456 0.425327 0.476531 0.169888 -0.565846 -0.194983 -0.199175 -0.130514 -0.115167 -0.188041 0.129844 -0.215633 -0.040046 -0.218383 -0.038366 -0.023390 0.00000 -6.20900535e-01 3.30702226e-01 5.01232492e-05 3.88293246e+02 -1.44889676e+01 2.31482733e+02 -4.78241885e-03 -2.70956585e-03 8.32042664e+01 -32.4092 -2.9192 -0.0011 -0.0007 -0.0006 8.2378 13.6738 56.9633 80.4346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.3837 56.9544 80.4339 148.2574 173.6932 174.3232 240.0138 280.9278 284.6141 294.2360 307.9668 322.7210 363.5395 373.5455 427.8236 436.4767 455.3493 459.3802 491.4940 515.1613 519.9576 544.7491 547.7492 578.4665 593.3209 612.8146 625.3549 644.6147 696.4217 710.5735 745.0284 756.7355 780.6347 819.4991 835.5791 844.8857 853.2833 860.3708 870.6718 874.7397 893.8636 922.1755 957.4733 958.3083 986.8904 992.4556 1003.3450 1032.6550 1049.2826 1054.1284 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