Gaussian 09 GINC-KIMIK2022 CBGUSER 000225848 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.08786099999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24668.inp" -scrdir="/scratch/" chk=000225848.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 000225848 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 6 8 15 16 8 23 10 17 12 18 9 19 10 11 12 13 20 14 14 21 22 24 25 26 27 28 29 30 31 32 33 34 35 1.6495 1.6747 1.4737 1.8938 1.4437 1.4453 1.4247 0.9856 1.3937 1.4573 1.3833 1.4534 1.4916 1.1175 1.4092 1.4017 1.4101 1.399 1.0937 1.4041 1.3947 1.0907 1.0894 1.1002 1.1007 1.0958 1.0981 1.0976 1.0999 1.0985 1.094 1.0941 1.0932 1.0962 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 8 10 12 1 1 1 4 4 9 8 8 10 5 5 9 9 9 13 7 7 10 11 11 14 12 12 13 2 2 2 24 24 25 3 3 3 27 27 28 5 5 5 30 30 31 7 7 7 33 33 34 1 1 1 1 1 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 15 16 23 17 18 4 9 19 9 19 19 10 11 11 9 12 12 13 20 20 10 14 14 14 21 21 13 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 102.2039 111.207 109.6887 115.9139 96.2898 119.4695 116.9848 113.8805 110.7175 112.9549 115.727 95.9679 109.6086 113.7596 115.1183 109.6012 111.9224 118.9901 121.9958 119.0141 118.2135 121.3892 120.2694 120.4724 119.8039 119.7 124.566 115.1913 120.0635 120.7909 119.5296 119.6794 119.3827 119.1103 121.5046 110.1554 102.3104 111.831 109.6446 112.4375 109.9889 103.0883 110.0755 111.698 110.2443 110.1806 111.2695 109.506 110.1329 102.2165 111.534 111.2698 111.7881 108.97 111.1826 101.9444 111.2361 111.4422 111.6907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 8 2 6 8 2 2 2 3 3 3 6 6 6 1 1 1 1 1 1 23 23 23 17 17 10 10 10 18 18 12 12 12 1 1 4 4 19 19 8 8 11 11 8 8 10 10 5 5 9 9 9 9 20 20 7 7 10 10 11 11 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 15 15 15 16 16 16 8 8 8 10 10 17 17 17 12 12 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 16 16 16 4 9 19 4 9 19 4 9 19 24 25 26 27 28 29 1 9 19 9 12 30 31 32 10 14 33 34 35 10 11 10 11 10 11 5 12 5 12 13 20 13 20 7 14 7 14 14 21 14 21 13 22 13 22 12 22 12 22 -65.3513 170.349 35.9777 -81.7317 39.3701 166.5142 45.9442 165.3058 -68.5469 151.33 -89.3085 36.8388 -84.1088 35.2528 161.4001 -70.0417 173.4298 55.7627 -169.6333 72.7729 -51.3585 157.7035 42.7633 -84.4412 -102.1048 81.9965 65.3446 -57.6533 -176.5913 53.4456 -131.4368 69.1019 -53.8528 -173.0048 111.0699 -68.9827 -142.1368 37.8105 -16.1169 163.8305 3.9276 179.8739 -176.0214 -0.0751 179.4111 1.1857 -0.6416 -178.867 -8.8301 176.2753 175.3546 0.46 0.9867 -178.8847 179.214 -0.6574 -175.4829 3.9632 -0.1279 179.3182 -0.592 179.9755 179.2792 -0.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 210 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9728 LenP2D= 30971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.62D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00374 0.00432 0.00716 0.00946 0.01081 0.01100 0.01439 0.01626 0.01888 0.02001 0.02053 0.02084 0.02094 0.02119 0.02133 0.02230 0.02234 0.02474 0.03066 0.05218 0.06059 0.07078 0.07963 0.09276 0.09947 0.10081 0.10155 0.10264 0.10643 0.10677 0.10708 0.10780 0.13118 0.14689 0.15686 0.15899 0.15946 0.15999 0.16000 0.16001 0.16007 0.16020 0.16022 0.16048 0.16071 0.16101 0.16206 0.16302 0.16822 0.17292 0.18641 0.20249 0.20887 0.21825 0.22115 0.23409 0.23887 0.24928 0.24940 0.25140 0.25187 0.26479 0.29981 0.32021 0.32841 0.33635 0.33670 0.33697 0.33874 0.33921 0.33943 0.34000 0.34133 0.34189 0.34273 0.34368 0.34404 0.34434 0.34691 0.34739 0.34876 0.36309 0.37606 0.38748 0.39045 0.39763 0.41046 0.41891 0.43541 0.44127 0.45492 0.45746 0.46125 0.46393 0.48336 0.50642 0.51555 0.60933 RFO step: Lambda=-1.31112989D-07. 1 2 3 0.00180171 0.00000360 0.00000000 0.00000294 0.00000011 0.00000011 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 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 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 3.28856 3.30933 3.01041 3.63599 2.79604 2.80103 2.75656 1.87455 2.67467 2.81461 2.66517 2.80275 2.85435 2.07616 2.68205 2.68203 2.69020 2.66576 2.07196 2.66746 2.66901 2.06869 2.06844 2.08828 2.07961 2.09086 2.08015 2.08717 2.08749 2.08895 2.08800 2.08011 2.09082 2.08572 2.07944 1.83716 1.91968 1.87500 2.01472 1.73292 2.06334 2.08396 2.05210 1.91558 1.97900 2.01923 1.88656 1.94129 1.85836 2.00828 1.84283 1.91830 2.08188 2.11426 2.08699 2.07849 2.10913 2.09533 2.09684 2.09175 2.09298 2.13050 2.06133 2.08956 2.09864 2.09450 2.09002 2.09814 2.06192 2.12311 1.92941 1.82709 1.94348 1.91318 1.93168 1.91624 1.84010 1.92519 1.92902 1.92371 1.92591 1.91872 1.90839 1.92401 1.83868 1.93554 1.92802 1.92686 1.91763 1.93693 1.83586 1.91992 1.91839 1.93360 -1.14145 2.96081 0.69343 -1.52848 0.59168 2.81647 0.88485 3.10546 -1.08810 2.79291 -1.26966 0.81997 -1.29870 0.92192 3.01155 -1.14916 3.07521 1.00570 -2.82188 1.38478 -0.74073 1.36326 -0.81808 -2.93664 -1.86581 1.29909 1.11693 -1.01523 -3.09406 1.07510 -2.13097 1.12667 -1.00054 -3.09254 2.04206 -1.11023 -2.08861 1.04229 -0.01157 3.11932 -0.03183 3.08664 3.12029 -0.04443 -3.11228 0.09034 0.01858 -3.06198 -0.04742 -3.12352 3.11771 0.04160 0.01021 -3.12347 3.09073 -0.04295 -3.09144 0.04439 -0.01276 3.12307 -0.01313 3.13443 3.12056 -0.01506 -0.00009 0.00000 -0.00006 0.00004 -0.00003 -0.00005 -0.00010 -0.00004 -0.00006 -0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00008 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 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 0.00005 0.00027 -0.00011 0.00055 -0.00005 -0.00002 -0.00030 -0.00003 -0.00020 -0.00007 0.00009 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00007 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00000 -0.00013 0.00010 -0.00044 0.00036 0.00005 0.00000 -0.00068 0.00003 0.00020 0.00026 -0.00036 -0.00008 -0.00011 -0.00030 0.00024 0.00020 0.00001 0.00001 0.00004 -0.00006 0.00014 -0.00012 -0.00002 0.00004 -0.00008 0.00003 -0.00039 0.00029 0.00010 0.00002 -0.00005 0.00004 -0.00008 0.00006 0.00001 -0.00012 0.00009 0.00009 -0.00009 -0.00005 0.00008 -0.00008 0.00013 0.00008 -0.00008 -0.00002 -0.00002 0.00004 -0.00005 -0.00009 0.00007 -0.00006 0.00009 0.00011 -0.00009 0.00004 -0.00003 0.00001 -0.00003 0.00186 0.00144 0.00170 -0.00087 -0.00062 -0.00038 -0.00137 -0.00120 -0.00143 -0.00162 -0.00145 -0.00168 -0.00112 -0.00095 -0.00118 -0.00220 -0.00209 -0.00229 -0.00180 -0.00173 -0.00184 -0.00067 -0.00064 -0.00094 -0.00049 -0.00012 0.00011 0.00003 0.00001 0.00192 0.00195 -0.00110 -0.00107 -0.00101 -0.00024 -0.00049 -0.00025 -0.00050 0.00018 -0.00006 0.00038 0.00000 0.00062 0.00025 0.00008 0.00032 -0.00017 0.00007 -0.00055 -0.00059 -0.00017 -0.00021 0.00006 -0.00008 -0.00019 -0.00032 0.00009 0.00001 0.00010 0.00002 -0.00002 0.00006 0.00011 0.00019 -0.00008 -0.00009 -0.00001 0.00005 0.00002 -0.00009 -0.00011 -0.00003 -0.00002 -0.00008 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00012 -0.00010 0.00005 0.00011 0.00012 -0.00002 -0.00005 0.00010 -0.00001 -0.00009 0.00002 0.00004 0.00007 -0.00007 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00005 -0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00006 0.00006 0.00001 -0.00011 0.00002 0.00006 -0.00007 0.00000 0.00004 -0.00005 -0.00008 0.00006 0.00010 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00006 0.00079 0.00088 0.00081 -0.00005 -0.00005 0.00006 -0.00010 -0.00006 0.00000 -0.00010 -0.00006 0.00000 -0.00012 -0.00008 -0.00002 -0.00124 -0.00130 -0.00124 -0.00132 -0.00136 -0.00130 -0.00010 -0.00010 -0.00012 -0.00031 -0.00040 0.00022 0.00027 0.00024 -0.00006 0.00005 0.00044 0.00039 0.00043 -0.00048 -0.00003 -0.00053 -0.00008 -0.00055 -0.00011 0.00024 0.00033 -0.00020 -0.00011 -0.00021 -0.00044 0.00024 0.00001 0.00018 0.00008 0.00009 -0.00002 -0.00024 0.00002 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-0.00102 -0.00120 -0.00344 -0.00340 -0.00353 -0.00313 -0.00309 -0.00313 -0.00077 -0.00074 -0.00106 -0.00080 -0.00052 0.00033 0.00030 0.00024 0.00186 0.00199 -0.00066 -0.00068 -0.00058 -0.00072 -0.00052 -0.00078 -0.00058 -0.00037 -0.00017 0.00061 0.00034 0.00042 0.00014 -0.00013 -0.00011 0.00007 0.00009 -0.00037 -0.00051 -0.00008 -0.00023 -0.00018 -0.00006 -0.00020 -0.00008 0.00000 -0.00013 0.00012 -0.00002 0.00009 0.00022 -0.00003 0.00010 3.28853 3.30951 3.01028 3.63659 2.79601 2.80092 2.75615 1.87448 2.67445 2.81446 2.66529 2.80269 2.85431 2.07615 2.68209 2.68204 2.69019 2.66575 2.07196 2.66740 2.66903 2.06870 2.06844 2.08832 2.07960 2.09087 2.08016 2.08719 2.08748 2.08897 2.08799 2.08011 2.09084 2.08577 2.07944 1.83705 1.91981 1.87444 2.01498 1.73301 2.06344 2.08341 2.05211 1.91573 1.97936 2.01885 1.88640 1.94120 1.85810 2.00860 1.84297 1.91833 2.08190 2.11431 2.08694 2.07861 2.10904 2.09529 2.09691 2.09172 2.09295 2.13010 2.06163 2.08968 2.09863 2.09446 2.09006 2.09807 2.06198 2.12312 1.92921 1.82725 1.94363 1.91315 1.93163 1.91621 1.84004 1.92538 1.92903 1.92363 1.92593 1.91865 1.90835 1.92402 1.83870 1.93557 1.92796 1.92690 1.91774 1.93685 1.83594 1.91992 1.91838 1.93351 -1.13880 2.96313 0.69594 -1.52940 0.59100 2.81615 0.88338 3.10421 -1.08953 2.79119 -1.27116 0.81829 -1.29994 0.92089 3.01035 -1.15260 3.07181 1.00216 -2.82500 1.38169 -0.74386 1.36250 -0.81882 -2.93770 -1.86661 1.29857 1.11726 -1.01492 -3.09382 1.07696 -2.12897 1.12600 -1.00122 -3.09312 2.04134 -1.11075 -2.08938 1.04171 -0.01194 3.11915 -0.03122 3.08697 3.12071 -0.04429 -3.11241 0.09023 0.01865 -3.06189 -0.04778 -3.12403 3.11762 0.04138 0.01003 -3.12353 3.09052 -0.04303 -3.09144 0.04426 -0.01264 3.12306 -0.01304 3.13465 3.12053 -0.01496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.008802 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.537034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 6 8 15 16 8 23 10 17 12 18 9 19 10 11 12 13 20 14 14 21 22 24 25 26 27 28 29 30 31 32 33 34 35 1.7402 1.7512 1.593 1.9241 1.4796 1.4822 1.4587 0.992 1.4154 1.4894 1.4103 1.4832 1.5105 1.0987 1.4193 1.4193 1.4236 1.4107 1.0964 1.4116 1.4124 1.0947 1.0946 1.1051 1.1005 1.1064 1.1008 1.1045 1.1047 1.1054 1.1049 1.1007 1.1064 1.1037 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 8 10 12 1 1 1 4 4 9 8 8 10 5 5 9 9 9 13 7 7 10 11 11 14 12 12 13 2 2 2 24 24 25 3 3 3 27 27 28 5 5 5 30 30 31 7 7 7 33 33 34 1 1 1 1 1 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 15 16 23 17 18 4 9 19 9 19 19 10 11 11 9 12 12 13 20 20 10 14 14 14 21 21 13 22 22 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.2617 109.9896 107.4295 115.4348 99.2889 118.2205 119.4022 117.5769 109.7545 113.3884 115.6932 108.092 111.2278 106.4761 115.0662 105.5864 109.9104 119.2832 121.138 119.576 119.0886 120.8443 120.0535 120.1401 119.8487 119.9188 122.0689 118.1054 119.7232 120.2431 120.0063 119.7491 120.2145 118.1392 121.6455 110.547 104.6846 111.3531 109.6173 110.6769 109.7925 105.43 110.3052 110.5249 110.2206 110.3467 109.9344 109.3427 110.2375 105.3487 110.8982 110.4676 110.4012 109.8723 110.9777 105.1871 110.0035 109.9157 110.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 8 2 6 8 2 2 2 3 3 3 6 6 6 1 1 1 1 1 1 23 23 23 17 17 10 10 10 18 18 12 12 12 1 1 4 4 19 19 8 8 11 11 8 8 10 10 5 5 9 9 9 9 20 20 7 7 10 10 11 11 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 15 15 15 16 16 16 8 8 8 10 10 17 17 17 12 12 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 15 15 15 16 16 16 4 9 19 4 9 19 4 9 19 24 25 26 27 28 29 1 9 19 9 12 30 31 32 10 14 33 34 35 10 11 10 11 10 11 5 12 5 12 13 20 13 20 7 14 7 14 14 21 14 21 13 22 13 22 12 22 12 -65.4 169.642 39.7309 -87.5752 33.9006 161.3716 50.6979 177.9299 -62.3433 160.0219 -72.7461 46.9807 -74.4099 52.8221 172.5489 -65.842 176.1967 57.6222 -161.6816 79.3422 -42.4406 78.1093 -46.8723 -168.257 -106.9031 74.4324 63.9953 -58.1682 -177.2765 61.5986 -122.0955 64.5534 -57.3266 -177.1895 117.0015 -63.6114 -119.6683 59.7187 -0.6629 178.7241 -1.824 176.8513 178.7793 -2.5454 -178.3206 5.1762 1.0647 -175.4385 -2.7168 -178.9646 178.6315 2.3838 0.5848 -178.9614 177.0855 -2.4607 -177.1264 2.5434 -0.7309 178.9389 -0.7525 179.5895 178.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.08786099999986 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649486 0.000000 1.674699 2.587143 0.000000 2.485426 2.847312 3.724293 0.000000 4.069362 5.265017 3.627058 4.039079 0.000000 1.473654 2.578967 2.670831 3.307042 4.958599 0.000000 6.052063 7.563073 5.758940 6.088087 2.926763 6.332234 0.000000 1.893807 2.900378 2.661964 1.424707 2.793431 2.916180 4.971631 0.000000 2.776210 4.160652 3.366618 2.461467 2.405274 3.225909 3.739456 1.491600 0.000000 3.765651 5.186047 3.767643 3.663215 1.393685 4.299296 2.472932 2.499671 1.409240 0.000000 3.363096 4.733109 4.305976 2.952014 3.683128 3.221709 4.178210 2.530828 1.401662 2.422134 0.000000 4.921226 6.439882 4.925859 4.835420 2.444963 5.147453 1.383350 3.800722 2.444911 1.410082 2.799868 0.000000 4.605694 6.067531 5.332268 4.315018 4.186793 4.273529 3.639277 3.810935 2.431222 2.794819 1.399029 2.416261 0.000000 5.268837 6.815958 5.606081 5.099894 3.720208 5.137401 2.353473 4.315211 2.823870 2.437974 2.428983 1.404145 1.394652 0.000000 2.639328 1.443671 3.105785 2.980481 5.212990 3.883249 7.851256 3.127404 4.592152 5.448668 5.421143 6.817868 6.783625 7.395261 0.000000 2.617901 3.246123 1.445338 4.991281 4.834529 3.037651 6.617568 4.026916 4.574513 4.920025 5.307185 5.892817 6.201748 6.472486 3.976214 0.000000 4.204589 5.402140 3.207870 4.925135 1.457263 5.056155 3.331223 3.538676 3.308972 2.377005 4.533707 3.173434 4.985335 4.443802 5.424932 4.109951 0.000000 6.712865 8.073589 6.321902 6.445372 2.926380 7.249442 1.453397 5.384068 4.379196 3.028486 5.057409 2.402399 4.709179 3.514653 8.107300 7.311077 3.477264 0.000000 2.557499 3.271847 2.735012 2.084931 2.324699 3.820826 4.982792 1.117541 2.172202 2.618482 3.447566 4.020659 4.593908 4.831522 3.037543 4.180276 3.065362 5.120069 0.000000 3.245575 4.387861 4.534469 2.708296 4.566003 2.880295 5.270632 2.753872 2.164406 3.415916 1.093677 3.893388 2.160926 3.414982 5.202774 5.459836 5.378939 6.133334 3.816267 0.000000 5.300881 6.693870 6.174389 4.985250 5.277389 4.722581 4.505480 4.685266 3.414882 3.885451 2.156642 3.405458 1.090707 2.154317 7.518636 6.936738 6.046188 5.617254 5.556351 2.478505 0.000000 6.305111 7.872234 6.585917 6.165435 4.596414 6.070026 2.541843 5.404357 3.913170 3.419164 3.423850 2.155652 2.172515 1.089419 8.479729 7.359172 5.222887 3.725291 5.895645 4.323337 2.504076 0.000000 3.390095 3.824795 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1.03289 0.21852 1.83013 1.83047 1.83455 0.16522 0.16575 0.16394 0.57465 0.56129 0.61743 0.30296 0.20152 0.20628 1.13232 0.85942 0.93121 0.95257 1.10835 1.25096 1.09056 0.38702 0.46232 0.30840 1.13232 0.85946 0.92678 0.95520 1.25220 1.09403 1.10167 0.50222 0.37540 0.34613 1.13227 0.85951 0.93784 0.90793 1.15554 1.13854 1.17448 0.40614 0.34782 0.38361 1.13226 0.85947 0.93456 0.91525 1.35615 0.97429 1.12308 0.46953 0.16302 0.37943 1.13252 0.85914 0.95664 0.99633 1.20598 1.11585 1.08085 0.47740 0.40183 0.37877 1.13228 0.85943 0.94044 0.90136 1.15193 1.18428 1.11370 0.33235 0.33071 0.33445 1.17428 0.81399 0.71321 0.82065 0.88221 0.86310 0.86358 0.09042 0.15373 0.19458 1.17429 0.81380 0.74812 0.39256 0.87696 0.91790 0.83526 -0.15229 -0.09852 0.15000 1.17434 0.81378 0.76157 0.34067 0.93079 0.79886 0.83891 0.10533 0.06142 0.17803 1.17433 0.81398 0.74994 0.54952 0.93232 0.91219 0.78870 0.12430 0.11301 0.17808 1.17437 0.81387 0.76829 0.31293 0.83257 0.87235 0.86074 0.05801 -0.08445 0.16172 1.17437 0.81411 0.75464 0.51486 0.90485 0.92660 0.79500 -0.03725 0.14852 0.21407 1.17435 0.81401 0.75269 0.55716 0.93613 0.89161 0.80404 0.13475 0.07976 0.22315 1.17431 0.81434 0.74902 0.67715 0.98036 0.90952 0.76431 0.21146 0.15159 0.08462 1.17431 0.81434 0.74788 0.66514 0.93526 0.94716 0.76734 0.17345 0.18677 0.08701 1.17433 0.81419 0.74605 0.71342 0.98759 0.79789 0.86543 0.20294 0.11949 0.15033 1.17432 0.81428 0.74879 0.69143 0.95768 0.90247 0.79196 0.17790 0.17292 0.10828 0.50143 0.19111 0.51214 0.20967 0.51736 0.24787 0.51312 0.22622 0.48118 0.15700 0.51001 0.22741 0.51282 0.24744 0.51580 0.25993 0.51504 0.25960 0.51498 0.24726 0.51051 0.23302 0.50933 0.19392 0.51736 0.24426 0.51781 0.25752 0.51844 0.25994 0.51133 0.22278 0.51668 0.25574 -1.9111 3.1048 -2.9934 4.7172 -115.0080 -104.5179 -110.9587 10.7521 -2.7967 5.9649 -4.8465 5.6436 -0.7972 10.7521 -2.7967 5.9649 -80.8297 -23.6725 -18.5218 -35.8471 36.1420 -35.1211 -6.3323 -2.1471 0.6759 21.9027 -4238.6557 -1292.3356 -777.7304 73.0559 -43.9643 -25.2962 3.4751 -45.3788 59.1036 -913.8508 -821.6120 -345.8887 -19.1689 -28.2221 36.1880 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 0 259.08786099999986 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740233 0.000000 1.751222 2.774813 0.000000 2.751929 3.187976 4.060554 0.000000 4.207354 5.275442 3.805106 3.915439 0.000000 1.593039 2.731588 2.828581 3.556120 5.357166 0.000000 6.244852 7.691701 5.808390 5.976502 2.898704 6.863949 0.000000 1.924082 2.955738 2.802968 1.458708 2.847617 3.023023 5.007692 0.000000 2.843964 4.285431 3.332922 2.505243 2.443534 3.458336 3.766408 1.510455 0.000000 3.896528 5.279426 3.813890 3.586788 1.415373 4.683743 2.479452 2.528433 1.419281 0.000000 3.377184 4.921679 4.120881 3.129855 3.740375 3.315585 4.242289 2.552032 1.419270 2.452989 0.000000 5.075293 6.585244 4.915127 4.779003 2.469011 5.581363 1.410346 3.839086 2.462664 1.423591 2.833278 0.000000 4.667289 6.283774 5.130311 4.444046 4.243471 4.473293 3.719679 3.843550 2.452521 2.828238 1.410658 2.448238 0.000000 5.382036 7.003914 5.472153 5.122037 3.751754 5.485615 2.420179 4.344620 2.834705 2.451886 2.447809 1.411558 1.412378 0.000000 2.783129 1.479600 3.357612 3.383428 5.103532 4.094719 7.824065 3.263651 4.727907 5.467915 5.662516 6.871501 7.011650 7.532308 0.000000 2.768964 3.569591 1.482243 5.394001 5.082125 3.225299 6.724326 4.196596 4.560907 5.010639 5.079776 5.905133 5.933398 6.308270 4.341805 0.000000 4.538374 5.594070 3.541801 5.023004 1.489428 5.701491 3.229974 3.741488 3.415376 2.428033 4.615537 3.155048 5.019600 4.423173 5.430284 4.539093 0.000000 6.952821 8.203790 6.593417 6.217895 3.047993 7.767596 1.483153 5.448598 4.426461 3.098298 5.103149 2.450018 4.743408 3.534736 8.092986 7.671738 3.606098 0.000000 2.471480 3.137428 2.820363 2.048438 2.316317 3.866127 4.945694 1.098657 2.149137 2.586975 3.450864 4.007364 4.601275 4.821186 2.966259 4.301849 3.147504 5.187290 0.000000 3.165852 4.585097 4.271798 3.036168 4.622155 2.704112 5.336901 2.769045 2.183006 3.445747 1.096436 3.928727 2.176011 3.439615 5.520990 5.116859 5.465425 6.181774 3.827271 0.000000 5.345448 6.945080 5.919991 5.176028 5.337852 4.845746 4.592243 4.725200 3.444527 3.922717 2.175519 3.437515 1.094705 2.174301 7.804064 6.573378 6.073462 5.641500 5.575537 2.505319 0.000000 6.432567 8.077833 6.441941 6.186297 4.621645 6.444514 2.607590 5.438672 3.928986 3.432494 3.449522 2.155904 2.194332 1.094571 8.618858 7.171934 5.170533 3.721612 5.888096 4.357373 2.529961 0.000000 3.038464 3.645786 4.517849 0.991967 4.506694 3.380928 6.178884 2.022366 2.630787 3.882490 2.769085 4.880652 4.052585 4.945310 4.129404 5.729843 5.638358 6.529553 2.879370 2.428413 4.618608 5.967155 0.000000 3.081130 2.134977 3.871621 2.692765 4.753233 4.406714 7.489053 2.904553 4.399613 5.124070 5.379687 6.533808 6.725261 7.216968 1.105069 5.070575 5.353173 7.609041 2.552030 5.292883 7.543851 8.305639 3.533730 0.000000 3.671485 2.055675 4.261649 4.238044 6.180090 4.782855 8.922046 4.308340 5.788196 6.564917 6.651349 7.968036 8.023840 8.602214 1.100480 5.033623 6.467585 9.163037 4.046845 6.409011 8.769612 9.691191 4.912775 1.802447 0.000000 3.029412 2.146064 2.982577 3.954049 4.710036 4.493356 7.484205 3.470328 4.797561 5.286258 5.884548 6.679640 7.144344 7.486620 1.106436 3.938762 4.778945 7.742681 2.912027 5.914446 8.014428 8.545519 4.777639 1.819021 1.805508 0.000000 3.653655 4.529283 2.068079 6.095652 5.037952 4.177367 6.445720 4.773232 4.926309 5.079225 5.514373 5.830263 6.181645 6.330627 5.106561 1.100768 4.202755 7.421987 4.738306 5.731342 6.861548 7.102499 6.478413 5.789534 5.834481 4.519575 0.000000 3.170170 3.414074 2.133810 5.817390 5.847725 3.661465 7.721070 4.772384 5.392133 5.909485 5.957100 6.904233 6.915264 7.346400 4.113307 1.104480 5.302691 8.584117 4.796264 5.884685 7.542866 8.239755 6.206762 5.017233 4.593384 3.703317 1.808867 0.000000 2.879825 3.893011 2.136696 5.546665 5.573478 2.750244 6.898498 4.425966 4.610332 5.221526 4.812529 5.970960 5.585418 6.123314 4.941210 1.104654 5.169850 7.977965 4.782435 4.710503 6.066861 6.937825 5.692680 5.617335 5.613809 4.739157 1.810396 1.808891 0.000000 3.784676 4.856593 2.542664 4.844787 2.128619 4.925815 3.952303 3.447264 3.312167 2.726029 4.446518 3.599663 5.007711 4.660259 4.850171 3.444591 1.105424 4.567666 2.962135 5.148335 6.007684 5.479769 5.438338 4.973030 5.866623 4.172318 3.116859 4.211841 4.122866 0.000000 5.305257 6.523278 4.258010 5.829196 2.139574 6.278678 2.597071 4.533635 3.879408 2.695101 4.868677 2.892196 4.964411 4.126509 6.477414 5.055511 1.104920 3.167199 4.097108 5.811571 5.964225 4.679883 6.332902 6.410093 7.523333 5.838663 4.561744 5.919928 5.566416 1.820489 0.000000 5.165408 5.946549 4.123204 5.512357 2.073152 6.480459 3.971097 4.352501 4.282307 3.325222 5.574510 4.085026 6.043674 5.420153 5.516021 5.112122 1.100747 3.999781 3.535152 6.390770 7.114148 6.140352 6.247801 5.421737 6.479899 4.741639 4.740473 5.715024 5.889249 1.812340 1.811196 0.000000 7.353087 8.595856 7.232665 6.263493 3.690579 8.071850 2.130614 5.714270 4.646889 3.504703 5.142174 2.768735 4.685394 3.544210 8.514236 8.372620 4.521341 1.106415 5.570509 6.182590 5.484374 3.632390 6.466719 7.924024 9.572029 8.288906 8.225071 9.290333 8.600505 5.431211 4.183949 4.939594 0.000000 6.466406 7.553117 6.097835 5.652903 2.344830 7.465243 2.142434 4.905473 4.147556 2.834324 5.086052 2.731658 5.032533 4.016857 7.286440 7.275965 3.017913 1.103716 4.464496 6.117784 6.030055 4.449996 6.108453 6.773709 8.330207 6.900931 7.070842 8.101319 7.703517 4.046543 2.878366 3.220082 1.810473 0.000000 7.856278 9.103399 7.324358 7.269857 3.861947 8.688465 2.065358 6.438860 5.432282 4.057946 6.100575 3.334236 5.649271 4.346424 8.948193 8.307968 4.092818 1.100391 6.108377 7.190582 6.496797 4.340313 7.610008 8.509478 10.010589 8.505749 7.932065 9.220996 8.651814 5.097480 3.460448 4.342006 1.806781 1.814144 0.000000 0.6115455 0.2414109 0.2251150 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 53729 LenC2= 9679 LenP2D= 30543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.21684085402 -1220.04302860105 0.173812252972 -1220.46400925469 -0.420980653646 -1220.64505385478 -0.181044600094 -1220.68253647130 -0.037482616510 -1220.68866899581 -0.006132524510 -1220.68896906294 -0.000300067133 -1220.68908767361 -0.000118610673 -1220.68909925991 -0.000011586301 -1220.68923402711 -0.000134767196 -1220.68923171536 0.000002311744 -1220.68923484803 -0.000003132661 -1220.68923484063 0.000000007394 -1220.68923487703 -0.000000036403 -1220.68923488050 -0.000000003467 -1220.68923488069 -0.000000000189 -1220.68923488075 -0.000000000059 -1220.68923488076 -0.000000000006 -1220.68923488 18 1.217099619404e+03 -6.147495374743e+03 2.071777312513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.51866170e-01 1.22151420e+00 -1.17768070e+00 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 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027179877 0.053539736 -0.079813853 0.026623037 -0.006908201 -0.005155711 -0.010721678 0.019664590 0.001351046 0.007100399 -0.030087288 -0.025041159 -0.001441179 -0.000379867 -0.009828484 -0.005509366 -0.081341115 0.096311952 -0.001193454 0.004481963 0.007515863 0.001992671 0.012485381 0.001522430 -0.005339302 0.003180352 -0.003497793 -0.000913908 -0.007488757 -0.004579224 0.010566111 -0.011283771 0.001030867 -0.001030743 -0.008543292 0.008132373 0.000067718 -0.011874944 0.003108837 -0.000446715 -0.001160643 0.002141707 0.022092913 0.000576354 -0.013165454 -0.001369834 0.020262343 0.010781894 0.003459357 0.009631692 -0.003065664 -0.007426525 0.010185430 0.003876369 0.000090164 -0.001681235 0.013520000 0.001446538 0.000529219 0.000453775 -0.000273577 -0.002858116 0.000856198 -0.003076979 0.000979090 0.000940891 -0.002111880 -0.002970094 -0.002866529 -0.001624520 0.001506258 -0.002023689 -0.000044983 0.004014504 -0.005808593 -0.002971588 0.006131203 -0.000858175 0.003004665 0.003331408 0.006254293 0.005019095 0.000068529 0.002786747 0.000948897 -0.002057838 0.002158430 0.002778798 0.001608498 0.002156711 -0.005133730 0.003169715 0.005652822 0.001191146 0.009015212 0.003916836 -0.004134456 -0.002461519 -0.007911870 0.000312174 0.002067645 -0.004295233 -0.004749391 0.004667560 -0.006558607 0.096311952 0.017475445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.72882801165 -1220.72884028818 -0.000012276535 -1220.72883934975 0.000000938433 -1220.72884052704 -0.000001177295 -1220.72884053501 -0.000000007969 -1220.72884054763 -0.000000012612 -1220.72884054923 -0.000000001609 -1220.72884054928 -0.000000000050 -1220.72884054929 -0.000000000010 -1220.72884055 9 1.215589066375e+03 -6.053049438905e+03 2.025552191068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.480183 -18.790945 -18.790716 -18.790288 -18.788298 -18.784309 -18.738213 -9.986803 -9.973112 -9.971212 -9.948973 -9.947673 -9.944323 -9.944247 -9.934852 -9.918487 -9.918169 -9.917580 -6.451865 -4.668965 -4.668329 -4.666134 -0.973153 -0.964259 -0.952584 -0.951621 -0.922185 -0.870223 -0.790283 -0.719433 -0.690855 -0.665023 -0.642977 -0.631043 -0.625155 -0.619893 -0.558742 -0.546626 -0.525108 -0.490585 -0.467029 -0.461424 -0.451594 -0.447542 -0.428879 -0.418115 -0.415965 -0.413657 -0.405966 -0.400637 -0.396840 -0.392734 -0.388368 -0.385266 -0.378998 -0.351227 -0.350640 -0.345205 -0.336283 -0.317557 -0.308985 -0.299502 -0.296119 -0.289874 -0.267010 -0.258879 -0.248754 -0.247669 -0.236705 -0.231034 -0.224165 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1.112214 1.123374 1.126174 1.133625 1.154268 1.164572 1.174785 1.192797 1.222609 1.236020 1.272061 1.306451 1.450810 1.523844 1.560956 1.662223 1.702368 1.722473 1.760824 4.672646 4.742041 4.770042 6.252013 22.297505 22.492291 22.504966 22.517147 22.535195 22.546210 22.567825 22.623279 22.651952 22.693146 22.777557 41.450615 41.471541 41.500395 41.534891 41.546556 41.562195 166.613947 106.132608 29.117567 29.117997 29.118514 29.117470 29.117967 29.119094 15.956838 15.954736 15.955550 15.959404 15.959119 15.958102 15.958518 15.953385 15.954488 15.955104 15.954632 15.605542 14.672351 14.669546 14.673567 2.423107 2.475048 2.577859 2.610788 2.669911 2.824645 1.596158 1.700320 1.718250 1.761953 1.674519 1.643640 1.674004 1.654108 1.644755 1.624925 2.044066 1.509520 1.528869 1.635350 1.690261 1.605289 1.543754 1.354281 1.272182 1.430852 1.217458 1.281250 1.171007 1.284057 1.402507 1.298675 1.315946 1.334402 2.147399 1.548184 1.386257 1.786342 1.989594 2.020760 1.899505 2.002883 2.226843 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.48018 -18.79094 -18.79072 -18.79029 -18.78830 -18.78431 -18.73821 -9.98680 -9.97311 -9.97121 -9.94897 -9.94767 -9.94432 -9.94425 -9.93485 -9.91849 -9.91817 -9.91758 -6.45186 -4.66896 -4.66833 -4.66613 -0.97315 -0.96426 -0.95258 -0.95162 -0.92218 -0.87022 -0.79028 -0.71943 -0.69086 -0.66502 -0.64298 -0.63104 -0.62516 -0.61989 -0.55874 -0.54663 -0.52511 -0.49058 -0.46703 -0.46142 -0.45159 -0.44754 -0.42888 -0.41812 -0.41597 -0.41366 -0.40597 -0.40064 -0.39684 -0.39273 -0.38837 -0.38527 -0.37900 -0.35123 -0.35064 -0.34521 -0.33628 -0.31756 -0.30899 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74233 1.22718 0.95555 1.02555 1.04701 0.32309 1.82882 1.82859 1.83078 0.16570 0.16575 0.16498 0.54972 0.54248 0.57266 0.32104 0.18836 0.24769 1.13247 0.85933 0.94274 0.95090 1.10276 1.19358 1.09185 0.43757 0.43057 0.34046 1.13244 0.85940 0.93610 0.95494 1.23229 1.10481 1.05609 0.50115 0.43239 0.32680 1.13237 0.85943 0.94816 0.91428 1.32693 0.98419 1.12008 0.51044 0.19922 0.39485 1.13233 0.85943 0.93820 0.92255 1.35575 0.95285 1.11800 0.47681 0.16811 0.38640 1.13272 0.85904 0.96615 1.00947 1.19901 1.02706 1.08501 0.50068 0.40716 0.43752 1.13233 0.85942 0.94086 0.91382 1.14931 1.20243 1.07457 0.33825 0.37814 0.31171 1.17436 0.81397 0.70862 0.87430 0.86830 0.89075 0.81918 0.11205 0.25151 0.14746 1.17433 0.81386 0.74882 0.40043 0.86426 0.90185 0.84060 -0.16364 -0.14457 0.10751 1.17440 0.81379 0.76211 0.38700 0.92392 0.79845 0.81829 0.11536 0.05418 0.17111 1.17436 0.81400 0.74986 0.56578 0.92541 0.89153 0.80158 0.13738 0.12335 0.17294 1.17442 0.81391 0.76679 0.33597 0.82569 0.84853 0.86576 0.03818 -0.05516 0.14248 1.17440 0.81412 0.75402 0.53417 0.89459 0.90571 0.80941 -0.01043 0.15014 0.21038 1.17438 0.81404 0.75260 0.56500 0.93036 0.87334 0.81255 0.14140 0.08200 0.21237 1.17437 0.81439 0.74859 0.68318 0.98153 0.85633 0.79028 0.21914 0.13411 0.10649 1.17438 0.81438 0.74914 0.67149 0.93046 0.96439 0.72742 0.17487 0.19143 0.08001 1.17438 0.81426 0.74574 0.71245 0.98197 0.77361 0.86913 0.20258 0.11228 0.16043 1.17438 0.81431 0.74713 0.69747 0.94161 0.94674 0.73771 0.17860 0.19923 0.09008 0.50700 0.15723 0.51119 0.21451 0.51480 0.25062 0.51073 0.23352 0.48150 0.15513 0.51106 0.23181 0.51142 0.24456 0.51181 0.26330 0.51264 0.25819 0.51260 0.25385 0.50838 0.23670 0.50898 0.22468 0.51057 0.24168 0.51419 0.25814 0.51272 0.26462 0.50868 0.23194 0.51391 0.25602 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 P O O O O O O 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 1.272704 -0.482218 -0.536414 -0.389936 -0.310426 -0.623823 -0.300830 -0.660508 0.456530 -0.018618 -0.356187 0.243428 -0.236517 -0.358029 -0.508401 -0.477969 -0.546833 -0.527249 0.335768 0.274300 0.234578 0.255745 0.363373 0.257125 0.244020 0.224887 0.229171 0.233550 0.254920 0.266336 0.247748 0.227669 0.222655 0.259380 0.230072 0.00000 -9.52142028e-01 1.22124585e+00 -3.56303737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4201 3.1041 -0.9056 4.0389 -115.6274 -102.9305 -113.6383 12.1482 -0.9046 1.6677 -4.8953 7.8016 -2.9062 12.1482 -0.9046 1.6677 -119.5688 -21.4184 24.1492 -35.2765 42.6785 -37.3056 -9.4652 10.4885 -1.2479 24.0656 -4442.4063 -1246.3784 -1004.3418 179.2991 -13.2545 13.8128 59.9950 -7.2472 68.8115 -944.9786 -825.3922 -371.1727 -19.1856 -41.2273 76.6427 0 -1220.7288405 7.087E-9 3.159E-5 -3.6395598,5.8002716,-2.1607118,9.0319087,-0.6725658,1.2399289 C01 [X(C11H17O6P1)] -0.952142 1.2212458 -0.3563037 @ 0.000109189 -0.000035736 0.000068331 -0.000093876 -0.000043931 -0.000035480 0.000001571 0.000005748 0.000040359 -0.000006402 0.000028481 0.000091990 -0.000003546 -0.000015656 0.000083712 0.000014148 0.000061431 -0.000024962 -0.000012752 0.000041215 -0.000008372 -0.000041724 -0.000056312 -0.000144828 0.000022633 -0.000011456 -0.000007970 -0.000002307 0.000066832 -0.000031700 -0.000004156 0.000010568 0.000004239 0.000014224 -0.000047462 0.000006977 0.000003628 -0.000006329 0.000003956 -0.000003384 0.000008559 -0.000006112 0.000000306 0.000004932 0.000046351 -0.000017314 -0.000008307 -0.000059629 -0.000020546 -0.000031340 -0.000052269 0.000007280 -0.000036610 0.000020609 0.000010410 0.000008241 0.000020605 0.000001775 -0.000000187 0.000000719 0.000006097 -0.000000190 0.000005463 0.000003086 -0.000001810 0.000007576 0.000015586 0.000033377 -0.000008214 0.000000291 -0.000013834 -0.000006447 -0.000003149 0.000011842 -0.000004492 -0.000005246 0.000004196 -0.000008671 0.000003087 0.000013625 -0.000003493 0.000006434 0.000002876 0.000003123 -0.000003611 0.000007451 0.000000555 0.000007082 -0.000000923 -0.000001548 -0.000002472 0.000000390 0.000001803 -0.000002432 0.000001556 -0.000002312 -0.000005254 -0.000005744 0.000002911 0.000002026 0.000003290 -0.000001100 -0.000000685 0.000001215 -0.000001683 259.08786099999986 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000225848 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H17O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.08786099999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24316.inp" -scrdir="/scratch/" chk=000225848-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 000225848 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 31 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000225 0.000073 0.104306 0.029271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.958133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.1793512749 222 512 222 73 73 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 35 35 35 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 0 259.08786099999986 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740234 0.000000 1.751222 2.774812 0.000000 2.751928 3.187977 4.060553 0.000000 4.207354 5.275442 3.805106 3.915438 0.000000 1.593039 2.731588 2.828581 3.556121 5.357166 0.000000 6.244852 7.691702 5.808390 5.976502 2.898705 6.863949 0.000000 1.924082 2.955738 2.802967 1.458708 2.847616 3.023023 5.007693 0.000000 2.843963 4.285431 3.332921 2.505242 2.443534 3.458335 3.766408 1.510456 0.000000 3.896528 5.279427 3.813890 3.586788 1.415373 4.683743 2.479452 2.528434 1.419282 0.000000 3.377184 4.921680 4.120881 3.129855 3.740375 3.315586 4.242288 2.552033 1.419269 2.452988 0.000000 5.075293 6.585244 4.915127 4.779003 2.469010 5.581363 1.410347 3.839086 2.462664 1.423591 2.833277 0.000000 4.667288 6.283775 5.130310 4.444046 4.243471 4.473293 3.719679 3.843550 2.452521 2.828238 1.410657 2.448238 0.000000 5.382036 7.003915 5.472154 5.122037 3.751754 5.485616 2.420179 4.344621 2.834705 2.451887 2.447809 1.411558 1.412378 0.000000 2.783129 1.479599 3.357611 3.383428 5.103532 4.094718 7.824065 3.263651 4.727906 5.467915 5.662515 6.871501 7.011650 7.532308 0.000000 2.768964 3.569591 1.482243 5.394001 5.082124 3.225298 6.724326 4.196596 4.560906 5.010639 5.079775 5.905133 5.933397 6.308271 4.341805 0.000000 4.538374 5.594070 3.541801 5.023004 1.489428 5.701491 3.229975 3.741488 3.415376 2.428034 4.615537 3.155048 5.019600 4.423174 5.430283 4.539093 0.000000 6.952821 8.203790 6.593418 6.217895 3.047994 7.767596 1.483153 5.448598 4.426462 3.098299 5.103149 2.450018 4.743408 3.534736 8.092986 7.671738 3.606099 0.000000 2.471480 3.137428 2.820363 2.048437 2.316316 3.866127 4.945694 1.098657 2.149137 2.586974 3.450863 4.007363 4.601275 4.821186 2.966259 4.301849 3.147504 5.187290 0.000000 3.165851 4.585097 4.271798 3.036168 4.622155 2.704112 5.336901 2.769045 2.183005 3.445747 1.096436 3.928727 2.176011 3.439615 5.520989 5.116859 5.465425 6.181774 3.827271 0.000000 5.345448 6.945081 5.919991 5.176029 5.337852 4.845747 4.592243 4.725201 3.444527 3.922717 2.175520 3.437516 1.094706 2.174302 7.804064 6.573378 6.073463 5.641500 5.575537 2.505319 0.000000 6.432567 8.077833 6.441941 6.186297 4.621645 6.444515 2.607589 5.438673 3.928986 3.432494 3.449521 2.155904 2.194332 1.094570 8.618858 7.171934 5.170533 3.721612 5.888096 4.357373 2.529961 0.000000 3.038464 3.645786 4.517849 0.991968 4.506694 3.380928 6.178884 2.022366 2.630786 3.882490 2.769085 4.880652 4.052585 4.945310 4.129404 5.729843 5.638359 6.529553 2.879371 2.428413 4.618608 5.967154 0.000000 3.081130 2.134977 3.871621 2.692765 4.753233 4.406714 7.489054 2.904552 4.399613 5.124070 5.379687 6.533808 6.725260 7.216969 1.105069 5.070575 5.353173 7.609041 2.552031 5.292883 7.543851 8.305639 3.533730 0.000000 3.671485 2.055675 4.261649 4.238045 6.180090 4.782855 8.922046 4.308340 5.788196 6.564918 6.651349 7.968036 8.023840 8.602215 1.100481 5.033623 6.467585 9.163038 4.046846 6.409011 8.769613 9.691191 4.912775 1.802448 0.000000 3.029412 2.146063 2.982576 3.954049 4.710036 4.493355 7.484205 3.470328 4.797561 5.286259 5.884548 6.679640 7.144344 7.486620 1.106437 3.938761 4.778945 7.742681 2.912028 5.914446 8.014429 8.545519 4.777639 1.819021 1.805508 0.000000 3.653655 4.529283 2.068079 6.095652 5.037952 4.177367 6.445720 4.773232 4.926309 5.079225 5.514373 5.830264 6.181644 6.330627 5.106560 1.100768 4.202755 7.421988 4.738306 5.731342 6.861549 7.102499 6.478413 5.789535 5.834481 4.519574 0.000000 3.170171 3.414075 2.133810 5.817390 5.847725 3.661465 7.721071 4.772385 5.392133 5.909485 5.957101 6.904234 6.915264 7.346401 4.113307 1.104481 5.302691 8.584118 4.796265 5.884685 7.542867 8.239756 6.206762 5.017233 4.593384 3.703316 1.808867 0.000000 2.879825 3.893012 2.136696 5.546666 5.573477 2.750243 6.898498 4.425966 4.610332 5.221526 4.812529 5.970960 5.585418 6.123314 4.941210 1.104654 5.169850 7.977965 4.782435 4.710503 6.066862 6.937826 5.692680 5.617335 5.613809 4.739156 1.810396 1.808891 0.000000 3.784676 4.856593 2.542664 4.844787 2.128619 4.925814 3.952303 3.447264 3.312167 2.726029 4.446518 3.599663 5.007711 4.660260 4.850170 3.444591 1.105423 4.567666 2.962134 5.148335 6.007685 5.479770 5.438338 4.973030 5.866623 4.172317 3.116859 4.211841 4.122866 0.000000 5.305257 6.523278 4.258010 5.829196 2.139574 6.278677 2.597071 4.533634 3.879408 2.695100 4.868677 2.892196 4.964410 4.126509 6.477414 5.055511 1.104920 3.167199 4.097108 5.811571 5.964226 4.679883 6.332902 6.410093 7.523333 5.838663 4.561745 5.919928 5.566415 1.820489 0.000000 5.165408 5.946549 4.123204 5.512357 2.073152 6.480458 3.971098 4.352501 4.282307 3.325223 5.574510 4.085027 6.043673 5.420153 5.516021 5.112121 1.100747 3.999782 3.535152 6.390770 7.114148 6.140352 6.247802 5.421737 6.479899 4.741639 4.740473 5.715023 5.889249 1.812339 1.811196 0.000000 7.353087 8.595856 7.232665 6.263492 3.690579 8.071850 2.130614 5.714269 4.646889 3.504703 5.142173 2.768734 4.685393 3.544210 8.514236 8.372620 4.521341 1.106415 5.570508 6.182589 5.484374 3.632389 6.466718 7.924024 9.572029 8.288906 8.225071 9.290333 8.600504 5.431211 4.183948 4.939594 0.000000 6.466406 7.553117 6.097834 5.652903 2.344829 7.465243 2.142434 4.905473 4.147556 2.834323 5.086051 2.731657 5.032533 4.016856 7.286440 7.275965 3.017913 1.103716 4.464495 6.117784 6.030054 4.449995 6.108453 6.773709 8.330207 6.900930 7.070842 8.101319 7.703516 4.046543 2.878366 3.220082 1.810473 0.000000 7.856278 9.103399 7.324358 7.269857 3.861947 8.688465 2.065358 6.438860 5.432283 4.057946 6.100575 3.334236 5.649271 4.346424 8.948193 8.307968 4.092818 1.100390 6.108376 7.190582 6.496797 4.340313 7.610008 8.509478 10.010590 8.505749 7.932066 9.220996 8.651814 5.097480 3.460448 4.342006 1.806782 1.814144 0.000000 C11H17O6P 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 0 259.08786099999986 AuxInfo=1/0/N:18,17,15,16,13,11,14,9,12,10,8,4,6,7,5,2,3,1/E:(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,18.4/rA:35P4OOOOO1OCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1s4;s8;s5s9;s9;s7s10;s11;s12s13;s2;s3;s5;s7;s8;s11;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6115456 0.2414109 0.2251150 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= 10731 NPrTT= 53729 LenC2= 9679 LenP2D= 30543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1220.25033876029 -1219.85999750809 0.390341252196 -1220.37946176863 -0.519464260531 -1220.65623352675 -0.276771758128 -1220.71566383649 -0.059430309731 -1220.72729905073 -0.011635214247 -1220.72833758211 -0.001038531380 -1220.72865052465 -0.000312942541 -1220.72869526703 -0.000044742378 -1220.72870118083 -0.000005913802 -1220.72880764753 -0.000106466691 -1220.72880486521 0.000002782317 -1220.72880838908 -0.000003523869 -1220.72880833755 0.000000051523 -1220.72880842346 -0.000000085908 -1220.72880842918 -0.000000005713 -1220.72880842952 -0.000000000346 -1220.72880842949 0.000000000033 -1220.72880842954 -0.000000000049 -1220.72880843 19 1.215589231355e+03 -6.053049730899e+03 2.025552339839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922925. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.13D+02 8.33D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.82D+01 1.51D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.85D-01 4.82D-02. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.59D-04 9.18D-04. 72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.14D-08 1.17D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.62D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 6.83D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 502 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.986 1.041 171.096 11.125 7.690 127.073 326.080 -17.928 341.811 36.422 32.490 222.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2687.800S Sat Dec 9 10:07:26 2017 -76.48017 -18.79094 -18.79071 -18.79028 -18.78831 -18.78431 -18.73816 -9.98681 -9.97312 -9.97122 -9.94899 -9.94767 -9.94432 -9.94425 -9.93486 -9.91850 -9.91818 -9.91759 -6.45185 -4.66895 -4.66832 -4.66612 -0.97315 -0.96426 -0.95258 -0.95162 -0.92218 -0.87020 -0.79029 -0.71944 -0.69086 -0.66503 -0.64298 -0.63104 -0.62516 -0.61990 -0.55875 -0.54663 -0.52511 -0.49059 -0.46703 -0.46143 -0.45159 -0.44754 -0.42888 -0.41812 -0.41597 -0.41366 -0.40597 -0.40064 -0.39685 -0.39274 -0.38837 -0.38527 -0.37900 -0.35123 -0.35063 -0.34521 -0.33629 -0.31756 -0.30898 -0.29950 -0.29612 -0.28987 -0.26699 -0.25888 -0.24874 -0.24766 -0.23671 -0.23102 -0.22416 -0.21826 -0.20997 -0.06529 -0.04785 -0.03395 -0.00114 0.02210 0.02713 0.04606 0.05032 0.05589 0.08045 0.08186 0.09540 0.09580 0.10284 0.11075 0.11893 0.12684 0.13574 0.14265 0.14885 0.15233 0.15354 0.16221 0.16685 0.16974 0.17231 0.17409 0.18065 0.18311 0.19365 0.19653 0.20842 0.21655 0.22659 0.23363 0.24652 0.24944 0.26143 0.26469 0.26804 0.27219 0.27960 0.28907 0.29517 0.30081 0.30269 0.31619 0.32911 0.33775 0.34248 0.35620 0.35917 0.38049 0.38603 0.38850 0.40025 0.41414 0.42214 0.42592 0.43073 0.44265 0.46839 0.47466 0.48338 0.50693 0.52155 0.53569 0.54596 0.56023 0.57826 0.60462 0.60572 0.61369 0.63337 0.65922 0.67227 0.70394 0.71167 0.72396 0.73232 0.74731 0.76457 0.78979 0.80683 0.81712 0.82755 0.83846 0.85843 0.86796 0.87757 0.88846 0.89138 0.90762 0.92361 0.93818 0.95913 0.96564 0.97611 0.97918 1.00233 1.02507 1.03543 1.04424 1.06200 1.07713 1.07887 1.09327 1.09570 1.11222 1.12336 1.12616 1.13360 1.15424 1.16458 1.17477 1.19278 1.22263 1.23600 1.27204 1.30642 1.45081 1.52383 1.56097 1.66221 1.70239 1.72248 1.76082 4.67268 4.74205 4.77005 6.25203 22.29750 22.49228 22.50496 22.51714 22.53519 22.54620 22.56782 22.62327 22.65194 22.69314 22.77755 41.45062 41.47156 41.50041 41.53492 41.54656 41.56220 166.61396 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 P O O O O O O 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 1.273380 -0.482220 -0.536555 -0.389931 -0.310452 -0.624099 -0.300793 -0.660780 0.456824 -0.018450 -0.356640 0.243274 -0.236491 -0.358044 -0.508376 -0.478102 -0.546770 -0.527245 0.335788 0.274409 0.234581 0.255758 0.363376 0.257105 0.244014 0.224894 0.229226 0.233579 0.254891 0.266335 0.247742 0.227646 0.222658 0.259391 0.230076 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 P O O O O O O C C C C C C C C C C C 1.273380 -0.482220 -0.536555 -0.026555 -0.310452 -0.624099 -0.300793 -0.324992 0.456824 -0.018450 -0.082231 0.243274 -0.001910 -0.102286 0.217637 0.239594 0.194953 0.184880 0.00000 1.00372986e+00 -1.23040749e+00 -6.41346028e-02 1.97985814e+02 1.04136637e+00 1.71095722e+02 1.11248986e+01 7.69036290e+00 1.27073330e+02 -8.9631 -1.5027 0.0010 0.0011 0.0013 6.9966 21.0542 38.1308 45.0561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0252 38.0958 44.9194 59.6494 73.2444 81.2226 86.1116 103.6267 105.1818 115.2302 131.8666 143.5606 159.6390 168.8757 172.1506 187.3930 189.9088 213.7951 240.1538 254.1787 272.2707 318.2312 326.3578 332.8980 350.1740 363.2298 413.8875 432.4613 468.6515 529.2207 552.0172 568.1472 601.9895 622.3888 661.8315 697.9053 708.0554 760.6621 779.4393 814.6221 878.5102 907.3723 935.7274 951.9435 962.4458 968.5078 973.5682 1009.7357 1037.1882 1065.0369 1112.6677 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