Gaussian 09 GINC-KIMIK2019 CBGUSER 000229895 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29603.inp" -scrdir="/scratch/" chk=000229895.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229895 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 11 10 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 31 12 13 14 32 15 33 16 34 16 35 36 1.3947 1.3988 1.201 1.5348 1.5344 1.1074 1.1076 1.5332 1.1075 1.1075 1.5353 1.107 1.107 1.5331 1.1085 1.1105 1.527 1.1077 1.1077 1.5023 1.1128 1.113 1.0959 1.0959 1.0959 1.3955 1.4057 1.3994 1.0922 1.3938 1.087 1.3975 1.0902 1.4018 1.0897 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 29 29 30 1 1 2 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 2 8 8 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 124.755 111.3679 109.9496 109.9192 109.8521 109.852 105.7476 111.1385 109.8055 109.7639 110.078 110.0672 105.8526 111.4327 110.0214 110.0127 109.7452 109.7381 105.7332 111.1254 110.1259 110.2621 109.8762 109.7117 105.5941 111.6899 109.8846 109.8784 109.7019 109.6996 105.8175 110.8006 110.8983 110.7655 110.5465 108.453 105.2136 111.6494 111.1632 111.6444 107.3857 107.3851 107.38 123.2941 106.1449 130.5571 125.3525 111.9548 122.6925 117.8827 121.3545 120.7628 118.1084 120.0141 121.8776 120.7358 119.2716 119.9925 120.4397 119.6755 119.8848 120.1409 120.0342 119.8249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 13 13 1 1 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 8 12 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 -1.0032 178.3434 1.7142 -178.4685 179.9227 -58.0416 57.929 -58.0751 63.9606 179.9312 57.9415 179.9772 -64.0522 179.9795 58.0196 -58.0757 57.9208 -64.0391 179.8657 -58.0004 -179.9603 63.9445 179.6885 57.6979 -58.436 57.8113 -64.1793 179.6868 -58.4943 179.5151 63.3812 179.9777 -58.0387 58.0012 -57.9029 64.0808 -179.8793 57.8741 179.8578 -64.1024 175.8075 -61.0364 55.3992 -62.0568 61.0993 177.5349 53.6121 176.7682 -66.7962 60.0974 179.9913 -60.1255 -61.9913 57.9025 177.7858 -177.8233 -57.9294 61.9538 146.8264 -33.8925 23.4673 -157.2516 -91.399 87.8821 179.8097 -0.1994 0.011 -179.998 -179.813 0.1491 0.0099 179.972 -0.0173 179.9933 179.9917 0.0023 -0.0249 179.9827 -179.9862 0.0214 0.0026 -179.9895 179.992 -0.0001 0.0191 -179.9888 -179.9886 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7425 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.15D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00193 0.00288 0.00302 0.00314 0.00326 0.00408 0.00552 0.01953 0.02040 0.02059 0.02092 0.02100 0.02108 0.02119 0.02123 0.02139 0.02186 0.03414 0.03424 0.03475 0.03479 0.03647 0.03775 0.04683 0.04751 0.04771 0.04780 0.04797 0.04816 0.05224 0.05486 0.05559 0.08233 0.08375 0.08402 0.08424 0.08426 0.09737 0.12079 0.12253 0.12276 0.12286 0.12325 0.13347 0.15478 0.15967 0.15999 0.16001 0.16004 0.16006 0.16019 0.16050 0.19465 0.21817 0.21895 0.21906 0.21909 0.21926 0.22007 0.22091 0.23353 0.24243 0.24815 0.25710 0.28954 0.29012 0.29075 0.29116 0.29600 0.30650 0.32120 0.32266 0.32474 0.32724 0.32808 0.32840 0.32849 0.32860 0.32876 0.32889 0.32903 0.32933 0.33062 0.33847 0.34150 0.34168 0.34248 0.34768 0.34839 0.34896 0.35114 0.35327 0.40200 0.41565 0.42766 0.45672 0.45911 0.46222 0.49497 0.60880 0.90659 RFO step: Lambda=-3.05693500D-08. 1 2 3 0.00190352 0.00000234 0.00000000 0.00000134 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.67143 2.70520 2.35799 2.92032 2.92008 2.09771 2.09757 2.91842 2.09825 2.09860 2.92137 2.09824 2.09828 2.91242 2.09283 2.09092 2.91780 2.09618 2.09615 2.87130 2.09065 2.09655 2.09101 2.08927 2.09102 2.67451 2.67150 2.67402 2.05975 2.66422 2.06769 2.66943 2.07054 2.67476 2.06992 2.06959 2.19021 1.97699 1.90727 1.90706 1.90748 1.90718 1.85382 1.97130 1.90521 1.90538 1.91406 1.90952 1.85471 1.97738 1.90916 1.90821 1.90560 1.90548 1.85394 1.95627 1.91613 1.91915 1.90974 1.90821 1.85138 1.97201 1.90502 1.90475 1.91202 1.91220 1.85409 1.97615 1.94542 1.92707 1.89161 1.87535 1.84202 1.93703 1.94669 1.93703 1.88122 1.87781 1.88126 2.17613 1.89664 2.21037 2.19473 1.97067 2.11778 2.06313 2.10633 2.11372 2.08582 2.07533 2.12203 2.11650 2.07277 2.09392 2.09731 2.08658 2.09930 2.08583 2.09889 2.09847 -0.02184 3.11066 -0.00862 3.13494 3.12090 -1.02813 0.99242 -1.03121 1.10295 3.12350 0.99036 3.12452 -1.13811 3.13281 1.00251 -1.02091 1.00185 -1.12845 3.13131 -1.01990 3.13298 1.10956 3.12146 0.99524 -1.03533 0.99227 -1.13396 3.11866 -1.03557 3.12138 1.09082 3.13441 -1.01688 1.00249 -1.01649 1.11541 3.13478 1.00342 3.13531 -1.12850 3.07083 -1.07415 0.96732 -1.08248 1.05572 3.09720 0.93819 3.07639 -1.16532 1.04183 3.13980 -1.04538 -1.08613 1.01183 3.10984 -3.11361 -1.01565 1.08236 2.95502 -0.19588 0.78720 -2.36371 -1.19553 1.93675 -3.13841 0.00498 0.00106 -3.13874 3.13947 -0.00180 -0.00025 -3.14152 -0.00099 3.14131 3.13880 -0.00208 -0.00065 3.14125 3.14060 -0.00068 0.00011 -3.14128 3.14099 -0.00041 0.00072 -3.14106 -3.14118 0.00022 -0.00008 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00026 0.00026 0.00025 0.00071 0.00075 0.00084 0.00072 0.00076 0.00084 0.00069 0.00074 0.00082 0.00011 0.00011 0.00011 0.00010 0.00010 0.00010 0.00011 0.00012 0.00011 0.00045 0.00049 0.00040 0.00045 0.00049 0.00040 0.00041 0.00045 0.00036 0.00012 0.00012 0.00010 0.00012 0.00012 0.00010 0.00012 0.00012 0.00010 0.00098 0.00102 0.00100 0.00104 0.00115 0.00119 0.00052 0.00075 -0.00003 0.00020 -0.00047 -0.00035 0.00002 0.00014 0.00000 0.00007 -0.00022 -0.00015 0.00001 0.00005 -0.00011 -0.00007 0.00002 0.00007 -0.00004 0.00000 -0.00003 -0.00008 -0.00007 -0.00011 0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 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-0.00009 -0.00357 -0.00324 0.00072 0.00074 0.00073 0.00068 0.00069 0.00068 0.00071 0.00073 0.00072 0.00025 0.00026 0.00024 0.00031 0.00032 0.00030 0.00028 0.00028 0.00026 0.00031 0.00042 0.00049 0.00035 0.00045 0.00052 0.00031 0.00041 0.00049 0.00024 0.00023 0.00022 0.00022 0.00021 0.00020 0.00024 0.00023 0.00023 -0.00015 -0.00010 -0.00006 -0.00020 -0.00015 -0.00011 -0.00025 -0.00020 -0.00016 0.00015 0.00016 0.00012 0.00016 0.00017 0.00014 0.00015 0.00016 0.00013 -0.00072 -0.00070 -0.00077 -0.00074 -0.00067 -0.00065 0.00039 0.00079 0.00004 0.00044 -0.00033 -0.00032 -0.00002 -0.00001 0.00002 0.00000 -0.00038 -0.00040 -0.00006 -0.00001 -0.00008 -0.00003 -0.00011 -0.00003 -0.00008 0.00000 0.00012 0.00004 0.00008 0.00000 2.67109 2.70523 2.35805 2.92032 2.92007 2.09772 2.09757 2.91841 2.09826 2.09860 2.92138 2.09824 2.09829 2.91232 2.09285 2.09092 2.91777 2.09619 2.09615 2.87142 2.09066 2.09658 2.09102 2.08928 2.09104 2.67446 2.67147 2.67405 2.05976 2.66421 2.06768 2.66943 2.07053 2.67479 2.06992 2.06960 2.19034 1.97696 1.90724 1.90709 1.90748 1.90718 1.85385 1.97131 1.90516 1.90538 1.91410 1.90951 1.85472 1.97738 1.90915 1.90822 1.90560 1.90547 1.85396 1.95631 1.91612 1.91913 1.90964 1.90833 1.85133 1.97201 1.90501 1.90475 1.91202 1.91221 1.85410 1.97615 1.94544 1.92718 1.89163 1.87522 1.84198 1.93707 1.94669 1.93705 1.88122 1.87779 1.88122 2.17623 1.89671 2.21020 2.19455 1.97074 2.11789 2.06312 2.10633 2.11373 2.08573 2.07534 2.12211 2.11643 2.07281 2.09394 2.09733 2.08662 2.09924 2.08587 2.09890 2.09841 -0.02195 3.11057 -0.01218 3.13170 3.12162 -1.02739 0.99315 -1.03053 1.10364 3.12418 0.99107 3.12525 -1.13740 3.13306 1.00277 -1.02067 1.00217 -1.12813 3.13162 -1.01963 3.13326 1.10982 3.12178 0.99565 -1.03484 0.99262 -1.13351 3.11918 -1.03526 3.12180 1.09130 3.13464 -1.01666 1.00271 -1.01627 1.11562 3.13498 1.00366 3.13554 -1.12828 3.07068 -1.07426 0.96726 -1.08268 1.05557 3.09709 0.93794 3.07620 -1.16548 1.04198 3.13996 -1.04526 -1.08598 1.01200 3.10997 -3.11346 -1.01548 1.08249 2.95431 -0.19658 0.78643 -2.36446 -1.19620 1.93610 -3.13801 0.00577 0.00110 -3.13829 3.13913 -0.00211 -0.00028 -3.14153 -0.00097 3.14131 3.13842 -0.00248 -0.00071 3.14123 3.14052 -0.00071 0.00001 -3.14131 3.14090 -0.00041 0.00085 -3.14102 -3.14110 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.008782 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.074358e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 10 11 10 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 29 30 31 12 13 14 32 15 33 16 34 16 35 36 1.4137 1.4315 1.2478 1.5454 1.5452 1.1101 1.11 1.5444 1.1103 1.1105 1.5459 1.1103 1.1104 1.5412 1.1075 1.1065 1.544 1.1093 1.1092 1.5194 1.1063 1.1094 1.1065 1.1056 1.1065 1.4153 1.4137 1.415 1.09 1.4098 1.0942 1.4126 1.0957 1.4154 1.0954 1.0952 -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 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 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 29 29 30 1 1 2 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 2 8 8 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 125.4899 113.2731 109.2784 109.2665 109.2905 109.2732 106.2162 112.9474 109.1607 109.1703 109.6674 109.4073 106.2668 113.2957 109.3868 109.3326 109.1827 109.1758 106.2229 112.086 109.7861 109.9589 109.42 109.3321 106.0764 112.9877 109.1498 109.1343 109.5509 109.5608 106.2317 113.2252 111.4642 110.4131 108.3813 107.4496 105.5397 110.9839 111.537 110.9837 107.7862 107.5904 107.7883 124.6833 108.6693 126.645 125.7487 112.9112 121.34 118.2087 120.684 121.1073 119.5089 118.9075 121.5836 121.2662 118.7611 119.9727 120.1669 119.5523 120.2808 119.5092 120.2573 120.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 1 1 13 13 1 1 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 8 12 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 -1.2515 178.2277 -0.4937 179.6191 178.8143 -58.9075 56.8617 -59.0841 63.1942 178.9634 56.7435 179.0217 -65.2091 179.4969 57.4394 -58.4939 57.4019 -64.6556 179.4111 -58.4361 179.5064 63.5731 178.8467 57.0229 -59.3201 56.8527 -64.9711 178.6859 -59.3341 178.8422 62.4991 179.5883 -58.2631 57.4383 -58.2404 63.9082 179.6096 57.4917 179.6402 -64.6584 175.9456 -61.5445 55.4232 -62.0214 60.4886 177.4563 53.7545 176.2644 -66.7679 59.6927 179.8971 -59.8959 -62.2308 57.9736 178.1806 -178.3966 -58.1922 62.0148 169.3104 -11.2233 45.103 -135.4308 -68.4988 110.9674 -179.8175 0.2853 0.0609 -179.8364 179.8782 -0.1029 -0.0146 -179.9957 -0.0567 179.9839 179.8401 -0.1193 -0.0374 179.9803 179.9432 -0.0391 0.0064 -179.9824 179.9653 -0.0235 0.0415 -179.9697 -179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286156 0.000000 6.084467 5.357800 0.000000 4.795126 4.429431 1.534765 0.000000 7.313521 6.786086 1.534352 2.534908 0.000000 3.604130 2.951480 2.530521 1.533239 3.895999 0.000000 8.600252 7.847881 2.536332 3.900918 1.535304 5.066851 0.000000 2.316754 2.458840 3.892806 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85934 0.94602 0.88193 1.01188 1.23383 1.21756 0.16305 0.46225 0.37351 1.13243 0.85922 0.97409 0.83050 1.30375 1.02698 1.08968 0.41609 0.34763 0.20713 1.17429 0.81421 0.72417 0.61272 0.86634 0.89551 0.90027 0.04669 0.17018 0.17441 1.17428 0.81421 0.72389 0.61305 0.86645 0.89650 0.90000 0.04516 0.16483 0.17457 1.17430 0.81422 0.72540 0.60502 0.86634 0.89511 0.89852 0.04266 0.16477 0.17232 1.17427 0.81425 0.72301 0.61848 0.85471 0.89705 0.91417 0.04954 0.16824 0.17410 1.17429 0.81427 0.72487 0.59946 0.86133 0.89768 0.90139 0.04635 0.16861 0.17109 1.17422 0.81415 0.72426 0.65754 0.86402 0.91197 0.91873 0.07799 0.18586 0.19990 1.17423 0.81433 0.72642 0.67295 0.88978 0.91603 0.91316 0.16520 0.22132 0.21586 1.17460 0.81383 0.80677 0.24912 0.87488 0.74739 0.84226 0.06532 0.14855 0.08074 1.17442 0.81401 0.77748 0.28386 0.74933 0.83860 0.96459 -0.06819 0.17699 -0.08030 1.17432 0.81410 0.75164 0.52772 0.93730 0.78513 0.92437 0.02849 0.22434 0.15850 1.17434 0.81407 0.75213 0.53905 0.92519 0.79460 0.91838 0.07330 0.23637 0.18503 1.17439 0.81410 0.75585 0.52496 0.91905 0.77121 0.92809 -0.00343 0.23308 0.10202 1.17439 0.81415 0.75740 0.50182 0.92297 0.77206 0.92499 0.02161 0.21634 0.08881 1.17438 0.81416 0.75496 0.51645 0.94064 0.78150 0.90275 0.15442 0.22228 -0.00897 0.51466 0.28921 0.51450 0.28784 0.51510 0.28842 0.51470 0.29037 0.51496 0.29322 0.51493 0.29297 0.51322 0.27617 0.51065 0.26258 0.51495 0.28772 0.51489 0.28737 0.50555 0.23980 0.50452 0.25564 0.51514 0.27179 0.51558 0.26545 0.51512 0.27158 0.50546 0.19101 0.51496 0.22326 0.51818 0.24952 0.51875 0.24883 0.51930 0.24847 0.5255 0.4020 1.4105 1.5580 -87.5438 -98.3595 -96.9855 1.5800 -1.6406 1.0313 6.7525 -4.0632 -2.6892 1.5800 -1.6406 1.0313 -180.7469 0.2456 28.6349 -14.0097 -14.9206 4.2353 -44.3707 -0.8622 3.5254 -11.7990 -11390.6432 -237.7535 -502.8029 69.0585 -88.4315 -0.9094 -52.8779 -23.3207 -34.8305 -2069.6920 -1956.2609 -132.0323 25.7315 1.5973 1.7697 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358588 0.000000 6.293629 5.363007 0.000000 4.940337 4.432244 1.545365 0.000000 7.520694 6.825305 1.545237 2.581268 0.000000 3.765928 2.911119 2.575698 1.544364 3.959910 0.000000 8.856435 7.898664 2.582071 3.964865 1.545925 5.157737 0.000000 2.383743 2.475650 3.944790 2.559332 5.140590 1.541187 6.489213 0.000000 10.096673 9.316187 3.960699 5.157753 2.576490 6.500157 1.544035 7.717064 0.000000 1.413658 1.247793 5.130415 3.922742 6.470254 2.555547 7.712068 1.519427 9.032777 0.000000 1.431529 2.958178 7.623079 6.325421 8.903667 5.057782 10.200588 3.774087 11.478662 2.529318 0.000000 2.533704 2.905002 8.133212 6.998028 9.526180 5.574560 10.705666 4.554089 12.072993 3.079115 1.415289 0.000000 2.371396 4.337812 8.638757 7.243467 9.811998 6.131796 11.185001 4.709137 12.380608 3.724602 1.413696 2.466345 0.000000 3.785699 4.281374 9.546164 8.407792 10.940439 6.988751 12.116939 5.941147 13.487700 4.485854 2.428709 1.415032 2.819714 0.000000 3.685692 5.352068 9.975457 8.610848 11.186429 7.437147 12.536757 6.061216 13.759070 4.950275 2.439185 2.844298 1.409843 2.443063 0.000000 4.242437 5.334900 10.387505 9.131580 11.705052 7.812639 12.969343 6.587200 14.276903 5.263037 2.817459 2.464276 2.448809 1.412601 1.415423 0.000000 6.461347 5.406370 1.110060 2.180167 2.180211 2.812354 2.806797 4.235445 4.249464 5.276553 7.734485 8.171354 8.782588 9.564295 10.085693 10.441734 0.000000 6.504257 5.260643 1.109989 2.179959 2.179934 2.793739 2.814591 4.235282 4.250198 5.233722 7.759062 8.118605 8.872950 9.519187 10.163436 10.458113 1.775527 0.000000 5.024062 4.922721 2.178852 1.110347 2.815932 2.184532 4.253275 2.781633 5.281124 4.224332 6.435971 7.258026 7.202678 8.640055 8.593524 9.239484 2.527506 3.094525 0.000000 5.095793 4.787415 2.179112 1.110529 2.800121 2.181307 4.248123 2.797329 5.264965 4.191653 6.483797 7.220796 7.327145 8.612143 8.700334 9.277219 3.094939 2.541258 1.776777 0.000000 7.578239 7.159988 2.181669 2.807935 1.110342 4.254686 2.179625 5.255798 2.805346 6.661264 8.985938 9.724309 9.783747 11.125691 11.175648 11.793809 2.540881 3.096592 2.585726 3.114124 0.000000 7.622926 7.053899 2.180983 2.815343 1.110363 4.246899 2.179552 5.263633 2.799360 6.633460 9.014517 9.685382 9.873997 11.092353 11.254495 11.815299 3.096332 2.532432 3.152207 2.576501 1.776131 0.000000 4.035030 2.961409 2.802864 2.183919 4.254684 1.107477 5.276357 2.176413 6.686970 2.822271 5.216153 5.613970 6.331292 6.998333 7.580921 7.875136 2.583392 3.103602 2.552423 3.098680 4.465133 4.786941 0.000000 4.100360 2.728697 2.823096 2.185383 4.256941 1.106465 5.292507 2.174526 6.689882 2.756661 5.253904 5.552090 6.446827 6.949926 7.677595 7.900231 3.163163 2.585659 3.101538 2.534098 4.795625 4.438120 1.769021 0.000000 8.972998 7.928632 2.811179 4.249569 2.178389 5.278753 1.109252 6.666699 2.181923 7.808258 10.281242 10.733571 11.292164 12.130108 12.620694 13.010325 2.579014 3.142859 4.435454 4.779950 2.530843 3.093419 5.162248 5.483202 0.000000 9.005071 7.824920 2.804472 4.250238 2.178175 5.265875 1.109235 6.667595 2.182038 7.777945 10.299991 10.690914 11.365099 12.092044 12.684859 13.023099 3.119617 2.580240 4.785073 4.446204 3.093306 2.535628 5.435092 5.165823 1.774459 0.000000 2.509417 3.229585 4.274965 2.843947 5.316842 2.201601 6.716086 1.106327 7.854246 2.143077 3.905612 4.887135 4.602260 6.206962 5.988751 6.680952 4.451009 4.806094 2.612400 3.189510 5.198073 5.514552 2.539140 3.105207 6.824085 7.063669 0.000000 2.680693 3.102352 4.238239 2.781068 5.248627 2.190637 6.668568 1.109448 7.785120 2.133194 4.033173 4.906697 4.821213 6.242582 6.177807 6.791420 4.774469 4.454244 3.075219 2.559345 5.406021 5.135553 3.100850 2.564999 7.018221 6.808148 1.764227 0.000000 10.181126 9.601977 4.285292 5.315177 2.842680 6.722728 2.198196 7.835414 1.106516 9.210697 11.583822 12.269689 12.400409 13.678247 13.792342 14.390836 4.478156 4.816182 5.204252 5.478583 2.618606 3.158910 6.860093 7.081234 2.548860 3.108453 7.816468 7.933442 0.000000 11.024364 10.098634 4.780320 6.097753 3.539943 7.354288 2.204476 8.648285 1.105592 9.906172 12.384156 12.908846 13.334345 14.320610 14.699501 15.163118 4.935776 4.940441 6.267849 6.257563 3.820593 3.817110 7.460991 7.471541 2.529353 2.530874 8.819039 8.761895 1.787203 0.000000 10.211578 9.517311 4.282098 5.317638 2.844264 6.714119 2.198197 7.838153 1.106521 9.186575 11.602478 12.233755 12.469429 13.645892 13.853544 14.404301 4.812582 4.467909 5.509296 5.190407 3.170823 2.613916 7.070203 6.838146 3.108340 2.547588 8.029939 7.749288 1.785723 1.787232 0.000000 2.816810 2.227628 7.587913 6.598754 9.042443 5.101246 10.123779 4.341604 11.542936 2.824980 2.183001 1.089973 3.453532 2.187245 3.934259 3.454527 7.588609 7.470388 6.983941 6.879914 9.334052 9.241928 5.079703 4.928848 10.124571 10.031561 4.850231 4.787316 11.811071 12.323219 11.732296 0.000000 2.525812 4.799299 8.484136 7.017441 9.533480 6.094230 10.967418 4.591323 12.071332 3.936820 2.165921 3.445270 1.094172 3.913568 2.191056 3.450539 8.678641 8.823257 6.849313 7.042180 9.410400 9.554443 6.366551 6.544324 11.113008 11.230870 4.297801 4.598301 12.017068 13.065444 12.129192 4.340846 0.000000 4.688548 4.732021 10.087091 9.055090 11.532227 7.579115 12.627095 6.681427 14.043597 5.177442 3.419415 2.166755 3.915387 1.095680 3.437608 2.177714 10.062575 9.971893 9.366152 9.292569 11.785017 11.711834 7.527381 7.426233 12.607521 12.530986 7.036720 7.023370 14.290640 14.827151 14.224139 2.505503 5.009183 0.000000 4.541752 6.380960 10.797588 9.385018 11.941165 8.300611 13.332886 6.867402 14.500774 5.879748 3.430705 3.939638 2.170433 3.438924 1.095353 2.183289 10.927673 11.042195 9.286079 9.434069 11.865136 11.980264 8.468998 8.604499 13.433641 13.530282 6.688392 6.917349 14.480702 15.469222 14.573203 5.029590 2.523239 4.347625 0.000000 5.337053 6.355453 11.468479 10.223789 12.795565 8.893519 14.050255 7.681409 15.366142 6.344936 3.912637 3.453999 3.441690 2.180354 2.182640 1.095182 11.507695 11.521716 10.331372 10.366442 12.886344 12.905730 8.934258 8.956175 14.079903 14.090808 7.768241 7.874969 15.482840 16.246395 15.494643 4.357577 4.360318 2.511836 2.519193 0.000000 2.8063554 0.1135807 0.1097756 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= 185 185 185 185 185 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7320 LenP2D= 23349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 185 185 185 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.606676852404 -694.638516142827 -0.031839290423 -694.875060147546 -0.236544004718 -694.016503998384 0.858556149162 -694.922946890847 -0.906442892463 -695.009237375950 -0.086290485103 -695.011191692574 -0.001954316624 -695.011313781140 -0.000122088566 -695.011335873906 -0.000022092765 -695.011285795388 0.000050078517 -695.011285749976 0.000000045413 -695.011285981338 -0.000000231363 -695.011286015410 -0.000000034072 -695.011286022693 -0.000000007283 -695.011286022811 -0.000000000118 -695.011286022835 -0.000000000024 -695.011286022836 -0.000000000001 -695.011286023 17 6.921297527920e+02 -3.601163547402e+03 1.222544776987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06730039e-01 1.58174933e-01 5.54936997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002099993 0.003474734 0.013149341 0.001055968 -0.019689896 -0.069973974 0.000449908 0.004124231 0.003781402 -0.000983119 -0.004258985 -0.003407163 0.000925267 -0.004393688 -0.003901244 0.001654174 0.003053278 -0.003044212 0.001050227 0.000118390 0.000210879 0.008833266 0.000831378 0.002672983 0.005893671 -0.002228684 -0.001308087 0.005857298 0.021374614 0.063233101 0.001223533 0.003144849 0.009191946 0.002802329 -0.004111080 -0.015251049 -0.001145921 -0.000492510 -0.000858372 -0.005190281 -0.002736707 -0.006649229 -0.007367989 0.001625865 0.009321745 -0.010858778 -0.001912342 -0.000782131 -0.000220903 -0.001095909 0.001492300 0.000032017 0.001370807 -0.001040276 -0.000022872 -0.001179481 0.001413282 -0.000055058 0.001263794 -0.001508668 -0.000232556 -0.001398083 0.001644779 0.000175585 0.001512571 -0.001571845 0.000040920 0.000475620 0.001411452 0.000010182 0.000845838 0.002242165 -0.000958923 -0.000632496 0.000893623 -0.000770400 0.000922769 -0.000796012 -0.002355632 -0.000688786 -0.006724903 0.000555969 -0.002303608 -0.002148689 -0.000902066 -0.000978235 0.006724475 0.006006006 -0.002988530 -0.001936907 0.000158088 0.006646348 -0.001670011 -0.001723148 0.000482277 0.002545242 0.003065063 0.001335140 0.002899329 -0.001330669 -0.001138213 -0.003181527 -0.002474761 0.000549167 0.003211810 -0.005296387 -0.000924440 -0.000285555 0.069973974 0.010201425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.021148520236 -695.021191125299 -0.000042605063 -695.021191186666 -0.000000061367 -695.021191235669 -0.000000049003 -695.021191413353 -0.000000177683 -695.021191414371 -0.000000001018 -695.021191414501 -0.000000000130 -695.021191414486 0.000000000015 -695.021191414 8 6.913878795454e+02 -3.568578427389e+03 1.206711865315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.818335 -18.769457 -10.038715 -9.974562 -9.915987 -9.913879 -9.912332 -9.912165 -9.909449 -9.908537 -9.895754 -9.892056 -9.887377 -9.887138 -9.885769 -9.878488 -1.016239 -0.947107 -0.782282 -0.737346 -0.715206 -0.692113 -0.682499 -0.667799 -0.624910 -0.588493 -0.558522 -0.547012 -0.519307 -0.512664 -0.507072 -0.453107 -0.446999 -0.439283 -0.425056 -0.418946 -0.397160 -0.395683 -0.394518 -0.380898 -0.378014 -0.369031 -0.362018 -0.341008 -0.337597 -0.334110 -0.325425 -0.323202 -0.315945 -0.302746 -0.298342 -0.296179 -0.293463 -0.280412 -0.279995 -0.272713 -0.267248 -0.232163 -0.231825 -0.214905 -0.062539 -0.042989 -0.024399 0.059073 0.079038 0.087385 0.092353 0.097760 0.108582 0.114941 0.115423 0.129516 0.136281 0.138095 0.139898 0.148294 0.152701 0.156872 0.161503 0.165660 0.168335 0.172127 0.180113 0.183571 0.190663 0.195414 0.198626 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22.687828 22.763291 41.505767 41.536758 29.114925 29.116657 15.957502 15.957597 15.955675 15.956153 15.954475 15.956107 15.956185 15.954647 15.957991 15.958121 15.958133 15.958962 15.958264 15.957725 2.513619 2.807326 1.551120 1.381594 1.417725 1.597683 1.611311 1.502103 1.529412 1.650527 1.462401 1.546431 1.330632 1.240820 1.425554 1.301049 1.526978 1.022579 1.714275 0.993403 1.566971 1.322407 1.385549 1.179831 1.139517 1.113406 1.166982 1.145700 1.676310 1.348174 1.219719 1.236478 1.597626 1.805397 1.142052 1.198988 1.791296 1.070818 1.176221 1.015509 1.530721 1.498423 2.069858 1.540326 1.970532 1.382560 1.854173 2.343044 1.082750 1.037719 0.956976 1.753245 1.096010 1.217390 1.617588 1.151893 1.194488 1.107849 1.238483 1.024595 1.356183 1.135440 1.491043 1.332095 1.215774 1.564542 0.830248 1.832024 1.261435 1.090725 1.077543 1.318225 1.406795 1.241085 1.326370 1.470146 1.626856 1.237589 1.341441 1.253463 1.297445 1.508177 1.795360 1.288574 1.196053 1.342007 1.118761 1.135718 1.672180 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.281644 -0.187490 -0.378787 -0.372957 -0.358635 -0.387829 -0.359323 -0.528646 -0.709273 0.196532 0.369200 -0.325909 -0.412463 -0.219320 -0.194549 -0.252575 0.196130 0.197666 0.196485 0.194931 0.191819 0.192103 0.210610 0.226771 0.197332 0.197746 0.254649 0.239834 0.213070 0.218967 0.213299 0.303534 0.261781 0.232296 0.232412 0.232233 0.00000 -9.91388 -9.91233 -9.91216 -9.90945 -9.90854 -9.89575 -9.89206 -9.88738 -9.88714 -9.88577 -9.87849 -1.01624 -0.94711 -0.78228 -0.73735 -0.71521 -0.69211 -0.68250 -0.66780 -0.62491 -0.58849 -0.55852 -0.54701 -0.51931 -0.51266 -0.50707 -0.45311 -0.44700 -0.43928 -0.42506 -0.41895 -0.39716 -0.39568 -0.39452 -0.38090 -0.37801 -0.36903 -0.36202 -0.34101 -0.33760 -0.33411 -0.32543 -0.32320 -0.31594 -0.30275 -0.29834 -0.29618 -0.29346 -0.28041 -0.27999 -0.27271 -0.26725 -0.23216 -0.23182 -0.21490 -0.06254 -0.04299 -0.02440 0.05907 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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 -18.81834 -18.76946 -10.03871 -9.97456 -9.91599 -9.91388 -9.91233 -9.91216 -9.90945 -9.90854 -9.89575 -9.89206 -9.88738 -9.88714 -9.88577 -9.87849 -1.01624 -0.94711 -0.78228 -0.73735 -0.71521 -0.69211 -0.68250 -0.66780 -0.62491 -0.58849 -0.55852 -0.54701 -0.51931 -0.51266 -0.50707 -0.45311 -0.44700 -0.43928 -0.42506 -0.41895 -0.39716 -0.39568 -0.39452 -0.38090 -0.37801 -0.36903 -0.36202 -0.34101 -0.33760 -0.33411 -0.32543 -0.32320 -0.31594 -0.30275 -0.29834 -0.29618 -0.29346 -0.28041 -0.27999 -0.27271 -0.26725 -0.23216 -0.23182 -0.21490 -0.06254 -0.04299 -0.02440 0.05907 0.07904 0.08739 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85934 0.94628 0.89574 0.98662 1.23616 1.21503 0.16355 0.45887 0.39881 1.13253 0.85915 0.97717 0.85699 1.31549 1.01666 1.04705 0.43284 0.34297 0.23786 1.17431 0.81422 0.72373 0.61948 0.85795 0.90004 0.89435 0.04463 0.17744 0.16588 1.17430 0.81422 0.72301 0.62161 0.85923 0.89996 0.89365 0.04540 0.17171 0.16271 1.17432 0.81424 0.72491 0.61181 0.85854 0.89814 0.89279 0.04021 0.17252 0.16386 1.17428 0.81426 0.72324 0.61921 0.84523 0.91026 0.90592 0.04338 0.18249 0.15303 1.17431 0.81428 0.72449 0.60728 0.85238 0.90075 0.89588 0.04652 0.17440 0.16594 1.17424 0.81415 0.72529 0.65491 0.85195 0.92068 0.91407 0.07397 0.20532 0.18729 1.17426 0.81436 0.72496 0.68434 0.88265 0.90942 0.90667 0.16629 0.21933 0.21353 1.17470 0.81387 0.80615 0.28332 0.85593 0.73870 0.81863 0.07213 0.15088 0.08303 1.17448 0.81404 0.77614 0.31131 0.73168 0.85026 0.94008 -0.07485 0.15666 -0.05093 1.17436 0.81412 0.75309 0.53612 0.93479 0.79256 0.89859 0.03674 0.22604 0.15664 1.17436 0.81410 0.75160 0.55165 0.91894 0.80083 0.90325 0.06042 0.23435 0.18864 1.17442 0.81413 0.75595 0.53392 0.91202 0.78171 0.90726 -0.01571 0.22313 0.12338 1.17442 0.81418 0.75712 0.51448 0.91771 0.78283 0.90232 0.02733 0.21323 0.09244 1.17441 0.81419 0.75499 0.52890 0.93888 0.78490 0.88238 0.14637 0.20189 0.02084 0.51335 0.29486 0.51334 0.29410 0.51374 0.29571 0.51347 0.29726 0.51351 0.29920 0.51346 0.29915 0.51266 0.27555 0.51175 0.26602 0.51411 0.29031 0.51410 0.29019 0.50700 0.24153 0.50540 0.24683 0.51094 0.27951 0.51135 0.27263 0.51093 0.27937 0.50674 0.19038 0.51189 0.23204 0.51533 0.25569 0.51564 0.25363 0.51548 0.25453 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.292748 -0.218719 -0.372040 -0.365810 -0.351335 -0.371306 -0.356235 -0.521857 -0.695821 0.202652 0.371118 -0.323048 -0.398141 -0.210220 -0.196071 -0.247757 0.191793 0.192556 0.190556 0.189272 0.187285 0.187389 0.211788 0.222229 0.195586 0.195712 0.251475 0.247767 0.209550 0.216028 0.209708 0.302883 0.256064 0.228971 0.230731 0.229995 0.00000 8.93158715e-02 2.84867071e-01 5.59139394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2270 0.7241 1.4212 1.6111 -85.0110 -99.0992 -97.0699 -0.2182 -0.9611 0.7367 8.7157 -5.3725 -3.3432 -0.2182 -0.9611 0.7367 -189.2073 4.4478 20.3846 -13.0322 -4.0627 0.1724 -41.0023 3.5516 5.2632 -17.5723 -11861.4100 -233.4677 -463.8408 5.0545 -63.2006 34.8496 -83.9372 -9.8665 -71.2686 -2180.2157 -2075.6993 -120.8799 43.7437 -3.3657 5.4263 0 -695.0211914 8.549E-9 1.812E-5 6.4799026,-3.9943139,-2.4855887,-0.1622474,-0.7145904,0.5476833 C01 [X(C14H20O2)] 0.0893159 0.2848671 0.5591394 @ 0.000044420 -0.000022708 -0.000078662 0.000008483 -0.000013596 -0.000002702 0.000003891 -0.000001125 -0.000004771 -0.000008345 -0.000001959 -0.000000077 -0.000003213 0.000002334 0.000003871 -0.000028462 0.000035824 0.000017785 0.000011342 0.000004528 0.000002886 0.000078761 -0.000027850 -0.000016383 -0.000019084 -0.000007592 -0.000001596 -0.000094623 0.000018528 0.000042603 -0.000010855 0.000007475 0.000023263 0.000026379 0.000019537 0.000008089 -0.000005555 0.000000559 0.000008992 -0.000013896 -0.000017310 -0.000007784 0.000014280 0.000002919 0.000004680 0.000004866 -0.000003780 -0.000011030 -0.000003061 -0.000002116 0.000007893 0.000002893 -0.000003606 0.000001863 0.000007609 0.000006366 0.000001520 -0.000002632 0.000000662 -0.000008316 -0.000000693 0.000005143 -0.000000986 -0.000000140 0.000003236 -0.000007043 -0.000003764 -0.000006203 0.000005756 0.000007155 -0.000016429 -0.000004048 -0.000000693 -0.000000637 0.000006567 -0.000000608 -0.000004122 0.000000042 -0.000006388 0.000011893 0.000006385 -0.000015924 0.000008071 0.000004332 0.000002388 0.000007340 0.000001889 0.000004614 0.000002391 -0.000001016 0.000003527 0.000007214 -0.000004730 0.000001231 -0.000016473 0.000002954 0.000003654 0.000006126 -0.000004974 0.000000286 -0.000007146 0.000003497 -0.000005543 0.000002480 -0.000005319 -0.000002301 0.000000024 0.000004571 200.14859999999993 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000229895 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20028.inp" -scrdir="/scratch/" chk=000229895-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 000229895 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000264 0.000065 0.084750 0.028384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.4574933641 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358589 0.000000 6.293630 5.363007 0.000000 4.940337 4.432244 1.545365 0.000000 7.520694 6.825305 1.545237 2.581268 0.000000 3.765928 2.911119 2.575698 1.544364 3.959910 0.000000 8.856435 7.898664 2.582070 3.964865 1.545924 5.157737 0.000000 2.383743 2.475650 3.944791 2.559332 5.140591 1.541187 6.489212 0.000000 10.096674 9.316186 3.960699 5.157753 2.576490 6.500157 1.544035 7.717064 0.000000 1.413659 1.247793 5.130415 3.922742 6.470254 2.555546 7.712067 1.519427 9.032777 0.000000 1.431528 2.958179 7.623079 6.325421 8.903667 5.057782 10.200588 3.774087 11.478662 2.529319 0.000000 2.533704 2.905003 8.133213 6.998029 9.526181 5.574560 10.705666 4.554090 12.072994 3.079115 1.415289 0.000000 2.371396 4.337813 8.638758 7.243467 9.811998 6.131797 11.185000 4.709138 12.380608 3.724602 1.413696 2.466346 0.000000 3.785698 4.281374 9.546164 8.407792 10.940439 6.988750 12.116938 5.941146 13.487699 4.485853 2.428709 1.415032 2.819714 0.000000 3.685692 5.352069 9.975458 8.610848 11.186430 7.437147 12.536757 6.061216 13.759070 4.950275 2.439185 2.844298 1.409843 2.443062 0.000000 4.242437 5.334900 10.387505 9.131580 11.705052 7.812639 12.969343 6.587199 14.276903 5.263037 2.817459 2.464275 2.448809 1.412602 1.415422 0.000000 6.461347 5.406370 1.110060 2.180167 2.180211 2.812354 2.806796 4.235445 4.249464 5.276553 7.734485 8.171355 8.782588 9.564294 10.085693 10.441734 0.000000 6.504257 5.260643 1.109989 2.179959 2.179934 2.793739 2.814591 4.235282 4.250198 5.233721 7.759062 8.118605 8.872950 9.519187 10.163436 10.458112 1.775527 0.000000 5.024063 4.922722 2.178852 1.110347 2.815932 2.184533 4.253275 2.781634 5.281123 4.224333 6.435971 7.258026 7.202678 8.640055 8.593524 9.239484 2.527506 3.094526 0.000000 5.095793 4.787415 2.179113 1.110528 2.800122 2.181307 4.248123 2.797328 5.264966 4.191653 6.483797 7.220796 7.327145 8.612143 8.700334 9.277218 3.094939 2.541259 1.776777 0.000000 7.578239 7.159987 2.181668 2.807934 1.110342 4.254686 2.179625 5.255798 2.805346 6.661264 8.985938 9.724309 9.783747 11.125690 11.175648 11.793809 2.540880 3.096592 2.585726 3.114124 0.000000 7.622926 7.053899 2.180982 2.815342 1.110363 4.246900 2.179552 5.263633 2.799360 6.633459 9.014516 9.685382 9.873997 11.092352 11.254495 11.815298 3.096331 2.532433 3.152206 2.576501 1.776130 0.000000 4.035030 2.961409 2.802864 2.183920 4.254685 1.107477 5.276356 2.176413 6.686970 2.822271 5.216153 5.613971 6.331293 6.998333 7.580921 7.875136 2.583392 3.103602 2.552424 3.098680 4.465133 4.786941 0.000000 4.100359 2.728696 2.823096 2.185383 4.256941 1.106465 5.292507 2.174525 6.689882 2.756661 5.253904 5.552090 6.446826 6.949925 7.677594 7.900230 3.163163 2.585659 3.101538 2.534098 4.795625 4.438120 1.769021 0.000000 8.972997 7.928632 2.811178 4.249568 2.178389 5.278753 1.109251 6.666698 2.181923 7.808257 10.281241 10.733571 11.292164 12.130107 12.620693 13.010324 2.579013 3.142859 4.435454 4.779950 2.530843 3.093419 5.162248 5.483202 0.000000 9.005071 7.824919 2.804471 4.250238 2.178175 5.265875 1.109235 6.667595 2.182038 7.777945 10.299991 10.690914 11.365099 12.092044 12.684859 13.023099 3.119616 2.580240 4.785072 4.446204 3.093305 2.535629 5.435092 5.165823 1.774459 0.000000 2.509416 3.229585 4.274965 2.843948 5.316843 2.201601 6.716087 1.106326 7.854247 2.143076 3.905611 4.887135 4.602260 6.206961 5.988751 6.680951 4.451010 4.806094 2.612401 3.189510 5.198074 5.514552 2.539140 3.105206 6.824085 7.063669 0.000000 2.680693 3.102351 4.238240 2.781068 5.248627 2.190637 6.668567 1.109448 7.785120 2.133194 4.033173 4.906697 4.821213 6.242582 6.177807 6.791419 4.774469 4.454244 3.075220 2.559345 5.406021 5.135553 3.100850 2.564998 7.018220 6.808148 1.764226 0.000000 10.181125 9.601976 4.285291 5.315176 2.842679 6.722728 2.198196 7.835414 1.106516 9.210697 11.583822 12.269689 12.400409 13.678246 13.792342 14.390835 4.478155 4.816182 5.204252 5.478583 2.618606 3.158910 6.860093 7.081234 2.548859 3.108453 7.816468 7.933442 0.000000 11.024363 10.098633 4.780319 6.097753 3.539943 7.354288 2.204476 8.648284 1.105592 9.906171 12.384155 12.908846 13.334345 14.320609 14.699500 15.163117 4.935776 4.940441 6.267848 6.257563 3.820593 3.817110 7.460990 7.471541 2.529353 2.530874 8.819039 8.761895 1.787203 0.000000 10.211578 9.517311 4.282098 5.317638 2.844263 6.714119 2.198197 7.838153 1.106520 9.186575 11.602478 12.233755 12.469429 13.645892 13.853545 14.404301 4.812582 4.467910 5.509296 5.190408 3.170824 2.613916 7.070204 6.838147 3.108340 2.547587 8.029940 7.749288 1.785723 1.787231 0.000000 2.816810 2.227628 7.587914 6.598754 9.042444 5.101246 10.123778 4.341605 11.542937 2.824980 2.183002 1.089974 3.453533 2.187245 3.934259 3.454527 7.588610 7.470387 6.983942 6.879914 9.334052 9.241929 5.079703 4.928848 10.124571 10.031561 4.850231 4.787316 11.811071 12.323219 11.732297 0.000000 2.525812 4.799299 8.484136 7.017440 9.533480 6.094229 10.967417 4.591322 12.071331 3.936820 2.165920 3.445270 1.094172 3.913568 2.191057 3.450539 8.678640 8.823257 6.849313 7.042179 9.410399 9.554442 6.366550 6.544323 11.113007 11.230869 4.297800 4.598300 12.017067 13.065444 12.129191 4.340846 0.000000 4.688547 4.732021 10.087091 9.055090 11.532228 7.579114 12.627094 6.681427 14.043597 5.177441 3.419416 2.166755 3.915387 1.095680 3.437608 2.177714 10.062574 9.971893 9.366152 9.292568 11.785016 11.711833 7.527380 7.426232 12.607520 12.530985 7.036719 7.023370 14.290639 14.827150 14.224139 2.505503 5.009182 0.000000 4.541752 6.380961 10.797589 9.385018 11.941165 8.300612 13.332886 6.867402 14.500775 5.879749 3.430706 3.939639 2.170434 3.438924 1.095354 2.183289 10.927674 11.042196 9.286080 9.434069 11.865136 11.980265 8.468999 8.604499 13.433641 13.530282 6.688392 6.917349 14.480702 15.469222 14.573203 5.029591 2.523239 4.347626 0.000000 5.337053 6.355453 11.468479 10.223789 12.795566 8.893519 14.050254 7.681409 15.366142 6.344936 3.912637 3.453999 3.441690 2.180354 2.182640 1.095183 11.507695 11.521716 10.331373 10.366442 12.886344 12.905730 8.934258 8.956174 14.079903 14.090808 7.768241 7.874969 15.482840 16.246395 15.494643 4.357577 4.360318 2.511837 2.519193 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:9,7,5,3,4,16,14,15,6,12,13,8,11,10,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.1/rA:36OO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8063550 0.1135807 0.1097756 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= 9316 NPrTT= 46756 LenC2= 7320 LenP2D= 23349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 185 185 185 186 186 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.623956915580 -694.590011307539 0.033945608040 -694.848502830978 -0.258491523438 -694.731662997611 0.116839833366 -694.982794234534 -0.251131236923 -695.018988981805 -0.036194747270 -695.020911879663 -0.001922897859 -695.021286878710 -0.000374999047 -695.021306679485 -0.000019800775 -695.021171176253 0.000135503233 -695.021168932843 0.000002243409 -695.021171812858 -0.000002880015 -695.021171829101 -0.000000016243 -695.021171842146 -0.000000013046 -695.021171843006 -0.000000000859 -695.021171843080 -0.000000000074 -695.021171843098 -0.000000000018 -695.021171843 17 6.913878603890e+02 -3.568578447599e+03 1.206711922003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085897. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.93D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.06D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.79D-01 7.29D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.12D-04 1.37D-03. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.79D-08 2.58D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 2.33D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 4.98D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 494 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.206 2.508 148.361 2.260 0.732 94.486 323.390 8.472 304.865 4.911 4.314 156.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.400S Fri Jan 5 01:51:02 2018 -18.81832 -18.76946 -10.03871 -9.97456 -9.91598 -9.91388 -9.91233 -9.91217 -9.90945 -9.90854 -9.89576 -9.89206 -9.88738 -9.88714 -9.88577 -9.87849 -1.01623 -0.94710 -0.78228 -0.73734 -0.71521 -0.69211 -0.68250 -0.66780 -0.62491 -0.58849 -0.55852 -0.54701 -0.51931 -0.51267 -0.50707 -0.45311 -0.44700 -0.43928 -0.42506 -0.41895 -0.39716 -0.39568 -0.39452 -0.38090 -0.37801 -0.36903 -0.36202 -0.34101 -0.33760 -0.33411 -0.32542 -0.32320 -0.31594 -0.30274 -0.29834 -0.29618 -0.29346 -0.28041 -0.27999 -0.27271 -0.26725 -0.23216 -0.23182 -0.21491 -0.06254 -0.04299 -0.02440 0.05908 0.07904 0.08738 0.09235 0.09776 0.10858 0.11494 0.11542 0.12952 0.13628 0.13809 0.13990 0.14830 0.15270 0.15689 0.16150 0.16566 0.16834 0.17213 0.18011 0.18357 0.19067 0.19541 0.19863 0.20455 0.21144 0.21803 0.22268 0.23379 0.24177 0.24299 0.25350 0.25665 0.25865 0.26834 0.27267 0.27992 0.28442 0.28777 0.30271 0.30889 0.31204 0.31632 0.32696 0.33248 0.33989 0.34567 0.35326 0.35982 0.36488 0.36939 0.37227 0.37740 0.38028 0.39798 0.40006 0.40741 0.41593 0.42504 0.43582 0.44180 0.44612 0.45694 0.47092 0.47825 0.48413 0.49201 0.50023 0.50674 0.52142 0.52589 0.55779 0.58792 0.59881 0.61191 0.61651 0.64394 0.66028 0.70407 0.72903 0.73696 0.74586 0.81132 0.82257 0.84776 0.87604 0.88919 0.89672 0.91030 0.92528 0.94268 0.95097 0.95731 0.98073 0.98617 1.00104 1.01055 1.01660 1.03561 1.05055 1.06361 1.08531 1.09300 1.10975 1.12374 1.14867 1.15819 1.16142 1.18184 1.18407 1.20296 1.22471 1.23701 1.28191 1.28937 1.36589 1.43262 1.47356 1.52415 1.65974 1.73009 22.27571 22.40349 22.50617 22.52435 22.55014 22.56695 22.60572 22.62431 22.64012 22.66244 22.66935 22.67849 22.68783 22.76329 41.50577 41.53676 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.292787 -0.218794 -0.372064 -0.365810 -0.351343 -0.371323 -0.356271 -0.521847 -0.695818 0.202793 0.371113 -0.323057 -0.398136 -0.210229 -0.196040 -0.247817 0.191799 0.192563 0.190561 0.189275 0.187292 0.187391 0.211793 0.222232 0.195594 0.195723 0.251473 0.247766 0.209557 0.216035 0.209709 0.302861 0.256092 0.228978 0.230715 0.230021 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 O O C C C C C C C C C C C C C C -0.292787 -0.218794 0.012298 0.014026 0.023340 0.062701 0.035046 -0.022608 -0.060517 0.202793 0.371113 -0.020195 -0.142044 0.018749 0.034675 -0.017796 0.00000 8.89120710e-02 -6.27487188e-01 9.26836549e-03 2.34205749e+02 2.50849250e+00 1.48360995e+02 2.25962597e+00 7.32084816e-01 9.44863872e+01 -25.4856 -4.4233 -0.0009 0.0009 0.0013 1.3537 9.4516 18.6697 33.1602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6250 18.1387 33.1091 38.4298 53.0566 67.6405 91.0247 105.2403 126.4307 135.1767 171.0841 187.6607 235.0910 248.0386 278.9702 323.1239 351.5968 410.1138 415.4966 466.3095 499.0392 534.7274 574.8780 606.9176 694.5754 695.2319 719.1464 726.3541 757.8910 759.6364 765.4178 822.1137 844.9900 887.9118 892.0265 905.7648 924.1906 977.6586 986.5424 993.5818 995.7405 1000.3328 1022.2918 1030.4730 1053.8486 1076.9329 1080.3612 1082.8270 1094.5046 1113.4412 1124.0487 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