Gaussian 09 GINC-KIMIK2020 CBGUSER 000194520 EM64L-G09RevD.01 21-Oct-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 242.0188219999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17868.inp" -scrdir="/scratch/" chk=000194520.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 000194520 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 31 31 16 16 16 16 16 16 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 30.9737634 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 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 1 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 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 1 1 1 1 2 2 2 2 3 4 6 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 9 6 7 8 9 10 11 32 33 16 17 12 13 18 14 15 19 20 21 22 23 24 25 26 27 28 29 30 31 1.6348 1.6747 1.4751 1.8452 1.6626 1.6525 1.4756 1.8753 1.4743 1.4733 0.9875 1.0047 1.1108 1.1087 1.5214 1.5214 1.1185 1.5162 1.5228 1.1171 1.0953 1.1037 1.0993 1.0955 1.0968 1.0997 1.0947 1.1108 1.0955 1.0969 1.1033 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 2 1 1 1 2 2 16 3 3 3 12 12 13 4 4 4 14 14 15 10 10 10 20 20 21 10 10 10 23 23 24 11 11 11 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 7 8 9 8 9 9 10 11 32 33 2 16 17 16 17 17 12 13 18 13 18 18 14 15 19 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.5093 114.4042 103.7044 116.5323 89.9013 123.9352 95.4101 114.0964 97.7472 117.1029 109.4724 118.9056 117.1102 118.6493 116.3861 116.9455 107.8849 111.9708 111.8066 109.2646 109.4018 106.4785 105.361 103.7402 110.8268 113.608 111.5485 111.304 104.6142 106.7703 108.7111 113.4283 111.0975 111.7699 111.6595 111.6158 110.9863 107.8685 107.7862 106.6977 111.7308 111.5804 110.8986 107.8448 107.7571 106.8054 111.6716 111.1438 113.0115 107.1859 107.9281 105.5381 110.9991 112.4363 111.5399 107.4543 107.3326 106.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 7 8 9 6 8 9 6 6 6 7 7 7 8 8 8 1 1 1 1 1 1 3 3 3 13 13 13 18 18 18 3 3 3 12 12 12 18 18 18 4 4 4 15 15 15 19 19 19 4 4 4 14 14 14 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 2 16 17 2 16 17 2 16 17 32 32 32 33 33 33 1 16 17 1 16 17 1 16 17 12 13 18 14 15 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -116.4622 12.1543 150.0247 105.468 -21.8495 -150.3931 108.6627 -11.6038 -131.0009 3.7433 -116.5232 124.0797 -118.7534 120.9801 1.583 63.384 -59.5498 173.921 174.0149 -65.3774 73.8137 -160.2337 -38.2799 77.9302 -61.6632 60.2907 176.5007 76.6877 -161.3585 -45.1484 112.9988 -127.3498 -7.7999 142.154 -97.3338 23.3992 172.0159 -67.1549 51.7272 59.131 179.9601 -61.1577 -67.659 53.1701 172.0523 -167.5021 71.6743 -47.2621 -53.6436 -174.4672 66.5964 73.2744 -47.5492 -166.4856 -170.5777 -50.9356 67.5085 73.4485 -166.9095 -48.4653 -53.4522 66.1899 -175.3659 -171.9872 67.6092 -52.3451 -57.2929 -177.6965 62.3491 69.2538 -51.1497 -171.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 9045 NPrTT= 43732 LenC2= 8273 LenP2D= 25703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.24D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00127 0.00248 0.00366 0.00421 0.00476 0.00489 0.00643 0.00866 0.01288 0.01705 0.02988 0.03805 0.04070 0.04167 0.04961 0.05085 0.05263 0.05575 0.05643 0.05659 0.05698 0.05760 0.05762 0.05768 0.05893 0.06744 0.07538 0.07837 0.07972 0.08294 0.09822 0.10296 0.13027 0.13525 0.13793 0.15382 0.15719 0.15914 0.15993 0.16001 0.16004 0.16011 0.16018 0.16028 0.16054 0.16096 0.16134 0.16160 0.16366 0.17361 0.17751 0.18608 0.19354 0.19573 0.19797 0.21046 0.21390 0.22643 0.22888 0.25595 0.25849 0.30197 0.30291 0.30743 0.30913 0.31755 0.31908 0.32540 0.32585 0.32752 0.33318 0.33504 0.33740 0.33776 0.33996 0.34038 0.34065 0.34182 0.34225 0.34254 0.34373 0.34506 0.35513 0.39276 0.39795 0.40650 0.44191 0.48845 0.49987 0.61055 0.67528 0.85392 RFO step: Lambda=-5.11467471D-08. 1 2 3 0.00160292 0.00000171 0.00000000 0.00000127 0.00000020 0.00000020 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 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 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 3.25195 3.33097 3.00974 3.54034 3.25245 3.25498 3.00935 3.54183 2.85595 2.87023 1.87161 1.90636 2.07982 2.08042 2.89825 2.89356 2.09619 2.89442 2.89524 2.09172 2.08976 2.08427 2.08591 2.08910 2.08393 2.08635 2.08928 2.08601 2.08894 2.08924 2.08704 2.08741 1.82924 2.04709 1.71037 1.96206 1.78945 2.08627 1.76587 2.03284 1.72273 2.03310 1.83512 2.02985 2.10018 2.08218 2.00193 1.89788 1.98409 1.88035 1.89099 1.88402 1.89750 1.92698 1.88045 1.84648 1.88479 1.98908 1.93739 1.92022 1.85203 1.88884 1.85954 1.99830 1.93196 1.92598 1.92138 1.93754 1.92326 1.89596 1.89262 1.89212 1.92013 1.93447 1.92347 1.89578 1.89234 1.89681 1.90981 1.93366 1.93835 1.89566 1.88364 1.90155 1.91548 1.93931 1.93100 1.88459 1.88936 1.90281 -1.41735 0.77247 3.02818 2.26820 0.02603 -2.23655 2.04085 -0.04607 -2.13097 0.16998 -1.91694 2.28134 -2.01329 2.18298 0.09807 1.46010 -0.76208 -2.94795 2.86177 -1.19940 1.07602 -2.79022 -0.70539 1.38525 -0.97232 1.11251 -3.08003 1.30500 -2.89336 -0.80272 1.84560 -2.30380 -0.24830 2.36386 -1.76682 0.30433 3.13281 -1.05036 1.04608 1.08967 -3.09350 -0.99706 -1.09006 1.00995 3.10639 -3.11236 1.07384 -1.02663 -1.04966 3.13653 1.03607 1.13919 -0.95780 -3.05826 -3.07868 -0.98902 1.12680 1.12241 -3.07111 -0.95530 -1.06787 1.02180 3.13761 -3.11420 1.08588 -1.03037 -1.05288 -3.13599 1.03095 1.14052 -0.94259 -3.05883 -0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00006 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 0.00010 0.00009 -0.00025 0.00009 0.00014 -0.00026 -0.00005 0.00036 -0.00004 -0.00015 0.00000 0.00000 0.00002 0.00006 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00011 -0.00014 -0.00015 0.00009 0.00024 -0.00010 -0.00017 0.00038 0.00018 -0.00011 -0.00031 0.00001 -0.00013 -0.00033 0.00034 0.00027 -0.00031 -0.00014 0.00002 0.00002 0.00048 -0.00008 0.00009 -0.00004 -0.00006 -0.00001 -0.00005 0.00007 0.00011 -0.00014 -0.00009 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00001 0.00009 0.00001 -0.00003 0.00005 0.00008 -0.00015 0.00007 -0.00002 -0.00003 -0.00009 0.00006 -0.00004 0.00010 -0.00008 0.00006 -0.00001 -0.00003 0.00007 0.00004 -0.00002 -0.00006 -0.00048 -0.00038 -0.00071 -0.00006 -0.00001 -0.00011 0.00310 0.00336 0.00352 0.00298 0.00324 0.00340 0.00273 0.00299 0.00315 -0.00398 -0.00394 -0.00429 0.00074 0.00102 0.00067 -0.00194 -0.00230 -0.00211 -0.00213 -0.00248 -0.00230 -0.00255 -0.00290 -0.00271 -0.00026 -0.00025 -0.00022 -0.00060 -0.00058 -0.00061 -0.00011 -0.00005 -0.00008 -0.00011 -0.00005 -0.00008 -0.00016 -0.00010 -0.00013 0.00152 0.00134 0.00143 0.00159 0.00142 0.00150 0.00157 0.00140 0.00148 -0.00090 -0.00080 -0.00072 -0.00082 -0.00072 -0.00063 -0.00094 -0.00084 -0.00076 -0.00021 -0.00024 -0.00020 -0.00016 -0.00019 -0.00014 -0.00007 -0.00009 -0.00005 -0.00006 0.00009 0.00002 0.00005 0.00004 -0.00012 0.00001 0.00009 -0.00005 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00013 0.00015 0.00001 0.00009 -0.00013 -0.00013 0.00003 -0.00004 0.00016 0.00012 -0.00002 -0.00005 -0.00005 0.00006 0.00001 0.00004 -0.00017 0.00000 0.00006 0.00021 -0.00017 -0.00006 -0.00004 0.00001 0.00004 -0.00008 0.00010 0.00005 0.00002 0.00003 -0.00010 0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00004 0.00004 -0.00008 0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00005 -0.00002 0.00008 0.00087 0.00076 0.00073 0.00133 0.00134 0.00131 -0.00163 -0.00146 -0.00156 -0.00168 -0.00151 -0.00161 -0.00163 -0.00146 -0.00157 -0.00039 -0.00041 -0.00045 0.00027 0.00019 0.00039 0.00097 0.00091 0.00089 0.00102 0.00096 0.00094 0.00114 0.00108 0.00106 -0.00197 -0.00201 -0.00208 0.00018 0.00021 0.00016 0.00021 0.00018 0.00019 0.00031 0.00028 0.00030 0.00028 0.00025 0.00026 0.00006 0.00002 0.00006 0.00018 0.00014 0.00018 0.00020 0.00016 0.00020 0.00010 -0.00001 0.00006 0.00003 -0.00009 -0.00002 0.00013 0.00002 0.00008 -0.00011 -0.00003 -0.00016 -0.00014 -0.00006 -0.00018 -0.00017 -0.00009 -0.00022 0.00006 0.00004 0.00011 0.00014 -0.00020 -0.00003 0.00015 -0.00017 -0.00010 0.00035 -0.00002 -0.00011 0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00010 -0.00023 -0.00004 0.00039 -0.00010 -0.00007 0.00024 0.00006 -0.00009 -0.00035 0.00017 -0.00001 -0.00035 0.00029 0.00022 -0.00025 -0.00013 0.00006 -0.00015 0.00048 -0.00002 0.00030 -0.00022 -0.00011 -0.00005 -0.00004 0.00011 0.00002 -0.00004 -0.00004 0.00005 0.00003 -0.00003 -0.00006 0.00004 0.00000 0.00004 0.00002 -0.00004 0.00007 0.00007 -0.00014 0.00009 -0.00004 -0.00006 -0.00008 0.00002 0.00000 0.00002 -0.00007 0.00011 -0.00005 -0.00001 0.00008 -0.00001 -0.00004 0.00003 0.00039 0.00038 0.00002 0.00127 0.00132 0.00119 0.00147 0.00190 0.00196 0.00130 0.00173 0.00179 0.00109 0.00152 0.00158 -0.00437 -0.00436 -0.00474 0.00100 0.00121 0.00106 -0.00097 -0.00139 -0.00122 -0.00111 -0.00153 -0.00136 -0.00140 -0.00182 -0.00166 -0.00223 -0.00225 -0.00229 -0.00041 -0.00037 -0.00045 0.00010 0.00013 0.00011 0.00020 0.00024 0.00021 0.00012 0.00015 0.00013 0.00157 0.00136 0.00149 0.00177 0.00156 0.00168 0.00177 0.00156 0.00168 -0.00080 -0.00081 -0.00066 -0.00079 -0.00080 -0.00065 -0.00081 -0.00082 -0.00067 -0.00032 -0.00027 -0.00036 -0.00029 -0.00024 -0.00033 -0.00024 -0.00018 -0.00027 3.25201 3.33102 3.00985 3.54048 3.25224 3.25495 3.00950 3.54166 2.85585 2.87058 1.87158 1.90625 2.07983 2.08040 2.89829 2.89360 2.09619 2.89435 2.89522 2.09171 2.08973 2.08427 2.08591 2.08908 2.08392 2.08637 2.08929 2.08600 2.08896 2.08925 2.08703 2.08741 1.82938 2.04699 1.71014 1.96202 1.78984 2.08617 1.76580 2.03308 1.72278 2.03301 1.83477 2.03002 2.10017 2.08182 2.00222 1.89810 1.98384 1.88022 1.89105 1.88387 1.89798 1.92696 1.88074 1.84626 1.88467 1.98903 1.93735 1.92034 1.85205 1.88880 1.85950 1.99835 1.93200 1.92595 1.92132 1.93758 1.92326 1.89600 1.89263 1.89208 1.92021 1.93454 1.92333 1.89588 1.89230 1.89675 1.90973 1.93369 1.93835 1.89568 1.88357 1.90166 1.91543 1.93930 1.93108 1.88458 1.88932 1.90284 -1.41696 0.77285 3.02820 2.26948 0.02735 -2.23536 2.04232 -0.04416 -2.12901 0.17128 -1.91521 2.28313 -2.01220 2.18450 0.09966 1.45573 -0.76644 -2.95269 2.86277 -1.19820 1.07708 -2.79119 -0.70678 1.38403 -0.97343 1.11098 -3.08140 1.30360 -2.89518 -0.80437 1.84337 -2.30605 -0.25059 2.36345 -1.76719 0.30388 3.13291 -1.05023 1.04619 1.08987 -3.09326 -0.99685 -1.08994 1.01011 3.10653 -3.11079 1.07520 -1.02514 -1.04789 3.13809 1.03776 1.14096 -0.95624 -3.05658 -3.07948 -0.98983 1.12614 1.12162 -3.07191 -0.95595 -1.06868 1.02097 3.13694 -3.11452 1.08561 -1.03072 -1.05318 -3.13623 1.03062 1.14029 -0.94277 -3.05910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.005596 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.324932e-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 1 1 1 1 2 2 2 2 3 4 6 7 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 9 6 7 8 9 10 11 32 33 16 17 12 13 18 14 15 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7209 1.7627 1.5927 1.8735 1.7211 1.7225 1.5925 1.8743 1.5113 1.5189 0.9904 1.0088 1.1006 1.1009 1.5337 1.5312 1.1093 1.5317 1.5321 1.1069 1.1059 1.103 1.1038 1.1055 1.1028 1.1041 1.1056 1.1039 1.1054 1.1056 1.1044 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 6 6 7 7 8 1 1 2 2 1 1 1 2 2 16 3 3 3 12 12 13 4 4 4 14 14 15 10 10 10 20 20 21 10 10 10 23 23 24 11 11 11 26 26 27 11 11 11 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 4 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 9 5 9 9 7 8 9 8 9 9 10 11 32 33 2 16 17 16 17 17 12 13 18 13 18 18 14 15 19 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.8076 117.2899 97.9967 112.4175 102.528 119.5342 101.177 116.4733 98.7049 116.4878 105.1447 116.3016 120.3317 119.3 114.7021 108.7405 113.6802 107.7359 108.346 107.9463 108.7187 110.4076 107.7416 105.7953 107.9904 113.9656 111.0041 110.0208 106.1135 108.2228 106.5439 114.4942 110.6933 110.3506 110.0869 111.0128 110.1947 108.6306 108.4391 108.4105 110.0155 110.837 110.2069 108.6203 108.423 108.6792 109.424 110.7907 111.059 108.6131 107.9249 108.9511 109.7492 111.1141 110.6383 107.9788 108.2526 109.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 7 8 9 6 8 9 6 6 6 7 7 7 8 8 8 1 1 1 1 1 1 3 3 3 13 13 13 18 18 18 3 3 3 12 12 12 18 18 18 4 4 4 15 15 15 19 19 19 4 4 4 14 14 14 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 2 16 17 2 16 17 2 16 17 32 32 32 33 33 33 1 16 17 1 16 17 1 16 17 12 13 18 14 15 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -81.208 44.2593 173.5018 129.9585 1.4914 -128.1449 116.9321 -2.6394 -122.0957 9.7389 -109.8326 130.7111 -115.3531 125.0755 5.6192 83.6575 -43.6639 -168.905 163.9673 -68.7208 61.6515 -159.8677 -40.4159 79.369 -55.7097 63.7421 -176.473 74.7709 -165.7772 -45.9923 105.7454 -131.998 -14.2265 135.4393 -101.2314 17.4365 179.4969 -60.1812 59.9359 62.4337 -177.2445 -57.1273 -62.4558 57.8661 177.9832 -178.3251 61.5262 -58.8213 -60.1411 179.7102 59.3627 65.2708 -54.8779 -175.2254 -176.3955 -56.6666 64.5608 64.3093 -175.9619 -54.7345 -61.1842 58.5447 179.7721 -178.4305 62.2162 -59.0358 -60.3256 -179.6789 59.0691 65.3471 -54.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.0188219999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.007753 0.000000 1.634820 3.925392 0.000000 1.674669 2.423337 2.617057 0.000000 1.475071 4.160653 2.615564 2.680911 0.000000 4.283715 1.662585 4.895374 3.990475 5.481240 0.000000 3.445381 1.652539 3.802022 2.426652 4.804370 2.452174 0.000000 3.696297 1.475559 4.953886 2.861811 4.475601 2.635270 2.670205 0.000000 1.845187 1.875252 2.739831 2.489697 2.935889 2.668582 2.883318 2.892896 0.000000 2.653832 5.343449 1.474287 3.698524 2.929797 6.359955 5.190872 6.249352 4.066933 0.000000 2.709397 3.629670 3.613225 1.473264 3.080110 5.267443 3.533630 3.564988 3.857294 4.282844 0.000000 3.579724 5.955256 2.382526 4.031608 3.963430 7.049899 5.409882 6.821902 5.063609 1.521380 4.303084 0.000000 3.683846 6.132803 2.356607 4.929449 3.981063 6.837439 6.031353 7.207228 4.640601 1.521377 5.714507 2.546186 0.000000 3.845301 3.619947 4.903523 2.365685 4.262421 5.198059 3.586641 3.052141 4.468824 5.742094 1.516173 5.747732 7.125387 0.000000 3.493864 4.654638 3.750535 2.405022 3.942172 6.175266 4.046863 4.843425 4.830120 4.123220 1.522814 3.605774 5.590320 2.540422 0.000000 2.484422 2.474882 2.718602 3.241080 3.656422 2.679908 3.115508 3.750609 1.110823 4.053254 4.684786 5.074038 4.297770 5.371634 5.431738 0.000000 2.480712 2.475318 3.566544 3.298087 3.086802 3.029284 3.818706 3.098295 1.108730 4.721594 4.495592 5.877590 5.187305 5.001044 5.638227 1.778177 0.000000 2.654162 5.617095 2.144124 3.829437 2.330864 6.769971 5.704596 6.311800 4.266762 1.118538 4.180649 2.194486 2.191401 5.662325 4.202327 4.472979 4.724358 0.000000 2.714037 4.210645 3.803114 2.115283 2.508352 5.857609 4.433818 4.022167 4.079825 4.226855 1.117124 4.431564 5.667225 2.183140 2.197451 4.986415 4.505678 3.834730 0.000000 4.533494 7.035134 3.359793 5.063666 4.686428 8.122704 6.501043 7.872804 6.064788 2.178154 5.191146 1.095299 2.819438 6.653183 4.390706 6.049421 6.814888 2.602415 5.198804 0.000000 3.474946 5.730238 2.704919 3.548471 3.793126 7.002755 5.146806 6.408844 5.093089 2.183991 3.493071 1.103681 3.506349 4.915220 2.616649 5.311649 5.919332 2.515010 3.650179 1.777535 0.000000 3.967949 5.894377 2.565685 4.227208 4.672688 6.823643 5.106665 6.904512 5.166436 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|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 0.74221 1.22737 0.95312 1.02721 1.03873 0.16319 1.82912 1.83347 1.83304 0.16574 0.16390 0.16510 0.55365 0.61961 0.58519 0.26177 0.30816 0.09870 0.74220 1.22739 0.95288 1.02833 1.03911 0.16683 1.83471 1.82862 1.83080 0.16440 0.16637 0.16540 0.61204 0.54155 0.57233 0.20580 0.25616 0.24683 1.13233 0.85940 0.93052 0.96215 1.14828 1.11418 1.18723 0.37659 0.35298 0.45418 1.13232 0.85945 0.92108 0.95754 1.06944 1.17982 1.20439 0.34113 0.48938 0.52028 1.13252 0.85915 0.95375 1.00846 1.18353 1.17367 1.04558 0.46966 0.46102 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0.51286 0.28434 0.51046 0.26289 0.51836 0.26851 0.51196 0.27352 0.46667 0.13151 0.45235 0.12973 -1.9422 3.8855 -1.3225 4.5407 -103.2032 -104.5902 -114.2827 4.7742 -5.1530 0.6271 4.1555 2.7685 -6.9240 4.7742 -5.1530 0.6271 -54.7305 136.8758 -64.9895 -21.3860 77.3581 -12.1003 -1.7088 31.1802 -27.4086 16.2833 -2253.2482 -2400.4166 -767.6603 441.0830 123.9790 337.0745 -18.3753 144.1244 -143.7463 -798.4514 -478.4706 -454.0850 -12.1265 -30.9128 114.7056 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 0 242.0188219999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137399 0.000000 1.720856 4.088001 0.000000 1.762676 3.022698 2.760225 0.000000 1.592683 4.305877 2.830413 2.790139 0.000000 4.433415 1.721121 4.987258 4.601440 5.639331 0.000000 3.458316 1.722461 3.942990 2.694823 4.895915 2.660533 0.000000 3.846995 1.592478 5.201421 3.485127 4.571442 2.818133 2.819510 0.000000 1.873468 1.874258 2.714450 2.837174 2.998040 2.729748 2.857721 2.948536 0.000000 2.805736 5.501649 1.511305 3.540871 3.375217 6.476634 5.158908 6.503752 4.181613 0.000000 2.834496 4.079975 4.003815 1.518860 3.117071 5.776081 3.861087 3.978134 4.071052 4.435914 0.000000 3.691450 5.910173 2.459445 3.737908 4.511849 6.892323 5.112348 6.952008 4.988128 1.533689 4.570210 0.000000 3.889674 6.474213 2.426613 4.950914 4.279759 7.177199 6.274282 7.589508 4.932298 1.531207 5.902829 2.569938 0.000000 3.953275 4.028872 5.190462 2.438085 4.378557 5.692633 3.745823 3.534430 4.667756 5.804149 1.531662 5.780627 7.276454 0.000000 3.679001 5.392538 4.348651 2.471768 3.856283 7.024614 4.846600 5.464593 5.215573 4.266311 1.532095 4.071267 5.764092 2.576655 0.000000 2.444879 2.448540 2.535214 3.463734 3.694832 2.719970 3.068214 3.814822 1.100593 4.032026 4.858944 4.794286 4.543523 5.509361 5.829628 0.000000 2.453623 2.459518 3.454977 3.629116 3.026647 3.085039 3.805466 3.108136 1.100912 4.836864 4.632125 5.840100 5.428536 5.211302 5.860099 1.807847 0.000000 2.774111 5.781569 2.133083 3.488856 2.832025 6.948863 5.585433 6.546746 4.452502 1.109257 4.036948 2.191400 2.176706 5.520902 3.765887 4.550924 4.967902 0.000000 2.765610 4.323634 4.178623 2.118866 2.490443 6.015650 4.512636 4.038700 4.052299 4.612321 1.106891 5.063717 5.963669 2.183891 2.179918 4.953796 4.363536 4.032076 0.000000 4.619229 6.988875 3.431676 4.644552 5.203655 7.997561 6.171787 7.970658 6.032084 2.177176 5.252478 1.105851 2.849547 6.505574 4.477496 5.851654 6.832612 2.549007 5.706659 0.000000 3.490573 5.479928 2.714563 3.039661 4.375354 6.628821 4.544097 6.380872 4.847762 2.186739 3.730909 1.102950 3.521943 4.840065 3.152606 4.836336 5.757984 2.532216 4.384890 1.794076 0.000000 4.146940 5.914203 2.700554 4.209007 5.207151 6.658240 4.984351 7.133119 5.083229 2.177023 5.255854 1.103814 2.809321 6.315889 4.904752 4.677046 6.005771 3.104305 5.829817 1.792620 1.789944 0.000000 4.794380 7.491390 3.405952 5.708741 5.015353 8.250432 7.195266 8.560107 5.987930 2.173822 6.499234 2.829735 1.105502 7.922469 6.122134 5.637821 6.478275 2.549626 6.564789 2.662227 3.845399 3.161429 0.000000 3.849724 6.495534 2.683179 5.213164 3.958892 7.155652 6.586174 7.530975 4.776072 2.182196 6.127614 3.521291 1.102769 7.520445 6.167032 4.440564 5.054353 2.493470 5.999052 3.849504 4.352661 3.819026 1.793529 0.000000 4.304632 6.458643 2.651206 5.314010 4.984144 6.927594 6.165399 7.737466 4.998153 2.175173 6.451165 2.826050 1.104051 7.712325 6.394509 4.385377 5.568762 3.093004 6.622248 3.217677 3.820546 2.615386 1.792347 1.793012 0.000000 4.819176 5.024408 6.107285 3.411715 4.959969 6.683973 4.831744 4.306793 5.632815 6.586855 2.166714 6.563511 8.066553 1.105601 2.862604 6.527598 6.066976 6.163595 2.522869 7.178394 5.601664 7.191712 8.636505 8.282990 8.590732 0.000000 3.908919 3.316653 5.308163 2.653005 4.381486 4.939929 3.396105 2.531491 4.201321 6.165679 2.182843 6.308737 7.556511 1.103870 3.525085 5.117143 4.628615 5.952250 2.525755 7.141307 5.456363 6.751461 8.314513 7.693963 7.926774 1.794423 0.000000 4.436145 4.219594 5.403324 2.724826 5.133631 5.760934 3.494562 3.951239 5.057743 5.983447 2.187402 5.690353 7.479657 1.105421 2.814553 5.750552 5.762406 5.850690 3.107283 6.409507 4.672116 6.102841 8.102319 7.863159 7.807773 1.787901 1.798070 0.000000 4.611715 6.220234 5.395268 3.439880 4.528457 7.898569 5.749757 6.061201 6.132315 5.236701 2.171252 5.050616 6.693611 2.836300 1.105579 6.827042 6.682893 4.609180 2.550645 5.318578 4.150388 5.927507 6.966197 7.051973 7.393113 2.677640 3.854445 3.152997 0.000000 3.458517 5.754547 3.875911 2.746025 3.452597 7.323259 5.296899 5.997099 5.211289 3.496071 2.187715 3.439915 4.922725 3.529190 1.104413 5.729974 5.815814 2.844769 2.498072 3.718221 2.722315 4.414295 5.181141 5.316588 5.661008 3.856066 4.355801 3.834169 1.787681 0.000000 4.137141 5.515277 4.521034 2.712576 4.649261 7.054108 4.630124 5.744340 5.523113 4.416152 2.181854 3.844966 5.928091 2.840006 1.104610 6.003588 6.316186 4.149276 3.098904 4.241375 2.789274 4.534589 6.261303 6.495643 6.418369 3.245151 3.828110 2.629474 1.790940 1.798656 0.000000 5.297838 2.316870 5.910592 5.259531 6.477408 0.990411 3.069938 3.013209 3.655632 7.382115 6.321580 7.703507 8.129578 6.011085 7.599651 3.706839 3.953443 7.844150 6.606074 8.807776 7.365159 7.444246 9.193265 8.136807 7.861822 6.953020 5.186983 6.004083 8.418340 8.005044 7.577247 0.000000 3.003538 2.258557 3.545108 1.856412 4.385151 3.539702 1.008800 3.091269 2.996140 4.582632 2.979293 4.449280 5.851688 3.009188 3.856381 3.341253 3.978979 4.901762 3.749269 5.462322 3.751679 4.483726 6.694149 6.227080 5.878358 4.109538 2.914463 2.742807 4.775577 4.332810 3.624487 4.014632 0.000000 0.5851632 0.3409895 0.2676354 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= 195 195 195 195 196 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 43732 LenC2= 8184 LenP2D= 25076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1409.48081204529 -1409.30426308707 0.176548958220 -1409.87921633827 -0.574953251197 -1408.30399317363 1.575223164634 -1410.18380507430 -1.879811900671 -1410.28135159893 -0.097546524633 -1410.28277741345 -0.001425814519 -1410.28300605718 -0.000228643726 -1410.28304970876 -0.000043651581 -1410.28305489928 -0.000005190518 -1410.28321690646 -0.000162007186 -1410.28321718304 -0.000000276579 -1410.28321741155 -0.000000228510 -1410.28321764347 -0.000000231913 -1410.28321766679 -0.000000023327 -1410.28321766787 -0.000000001075 -1410.28321766799 -0.000000000121 -1410.28321766799 -0.000000000005 -1410.28321766802 -0.000000000027 -1410.28321767 19 1.406478415975e+03 -6.375057917105e+03 2.035200582748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64110076e-01 1.52866796e+00 -5.20298311e-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 15 15 8 8 8 8 8 8 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 -0.002957856 -0.076495924 -0.080654538 -0.093017823 0.004410559 -0.026602286 -0.022513990 0.006070947 -0.018281850 0.019248089 0.023679182 0.003393227 0.009543280 0.042603914 0.121642898 -0.013455226 -0.031589090 -0.010901549 0.002033285 0.027119409 -0.044098290 0.109696194 -0.014085541 0.061779646 -0.014111862 -0.014785918 0.003044700 -0.013731966 0.011725241 -0.003854396 0.011919518 0.007496355 -0.002082447 0.002348624 0.008640172 -0.002832234 -0.008268249 0.000448410 0.001801499 0.012371161 -0.011079987 0.010364513 -0.000557140 0.010930301 0.002354350 0.006332205 0.004180115 0.000997801 0.003772162 0.003873013 -0.002734055 -0.001364388 -0.002765611 -0.006992219 0.000695572 -0.001624453 -0.005648262 -0.003574105 0.005126621 0.002765730 -0.006906699 0.001400662 0.001422493 -0.002387581 -0.002725931 -0.002340599 -0.002905572 0.005734147 0.001926321 0.000168060 -0.003024920 0.004429367 0.001794802 0.000617889 -0.003869930 0.003687768 0.007009624 0.001531981 -0.002560638 0.005022761 -0.001334617 -0.001121241 0.001869499 -0.007346414 0.004615030 0.003250084 0.001552981 0.006382380 -0.002032360 0.001547860 0.001197771 -0.003585944 -0.004746693 -0.001484058 -0.000159070 0.000592418 -0.004887505 -0.017254157 0.003172592 0.121642898 0.025215514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1410.35085655408 -1410.35091783784 -0.000061283764 -1410.35091389031 0.000003947534 -1410.35091859944 -0.000004709133 -1410.35109852806 -0.000179928622 -1410.35109861143 -0.000000083364 -1410.35109877535 -0.000000163919 -1410.35109893965 -0.000000164309 -1410.35109900116 -0.000000061507 -1410.35109900197 -0.000000000804 -1410.35109900223 -0.000000000259 -1410.35109900225 -0.000000000021 -1410.35109900222 0.000000000025 -1410.35109900 13 1.404808625263e+03 -6.238785971069e+03 1.968151192181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.512236 -76.510094 -18.807816 -18.803424 -18.802628 -18.783637 -18.760242 -18.748309 -9.978648 -9.974381 -9.952354 -9.901688 -9.900025 -9.899574 -9.891606 -6.482800 -6.480448 -4.699646 -4.699402 -4.697555 -4.697429 -4.696725 -4.695151 -0.979426 -0.972010 -0.941008 -0.930747 -0.890809 -0.881165 -0.741607 -0.718175 -0.710708 -0.637245 -0.634070 -0.602609 -0.566846 -0.544985 -0.520609 -0.488951 -0.481807 -0.451820 -0.444903 -0.436517 -0.414435 -0.411358 -0.405103 -0.393948 -0.386101 -0.381226 -0.367047 -0.358440 -0.355534 -0.351729 -0.349298 -0.340133 -0.331993 -0.328351 -0.324520 -0.321751 -0.299992 -0.298147 -0.294783 -0.277769 -0.275125 -0.263729 -0.254554 -0.251053 -0.245793 -0.240240 -0.063116 -0.042512 -0.014481 -0.007822 0.006397 0.032305 0.052760 0.064658 0.065009 0.079036 0.085296 0.093419 0.097013 0.101440 0.108204 0.111863 0.120882 0.122731 0.130214 0.138730 0.151188 0.155463 0.160937 0.163938 0.171636 0.178603 0.183023 0.185502 0.190356 0.196617 0.209409 0.219745 0.241261 0.245899 0.257928 0.268084 0.283368 0.288366 0.296642 0.303656 0.308693 0.314396 0.324927 0.326904 0.334586 0.350111 0.354104 0.359834 0.393064 0.400173 0.417289 0.425068 0.437346 0.442909 0.471438 0.478825 0.507174 0.523182 0.545305 0.582433 0.606217 0.611420 0.621520 0.630358 0.660381 0.661532 0.726444 0.739184 0.744909 0.756711 0.769258 0.780677 0.793103 0.816858 0.817677 0.831342 0.860106 0.877440 0.893729 0.907914 0.917345 0.938983 0.946869 0.961742 0.990055 0.999041 1.018142 1.030088 1.035014 1.041024 1.075632 1.086591 1.099072 1.100882 1.121009 1.145617 1.153864 1.157893 1.204800 1.209170 1.244281 1.264328 1.288368 1.304642 1.390796 1.443327 1.494433 1.583019 1.646369 1.726301 4.625624 4.660016 4.673311 4.695842 4.706785 4.753237 6.135448 6.274383 22.453981 22.462895 22.556435 22.607491 22.615990 22.625567 22.634674 41.397094 41.425853 41.442303 41.488215 41.505847 41.526429 166.477404 166.643827 106.133021 106.133300 29.118832 29.117580 29.117926 29.117437 29.119015 29.119060 15.961694 15.961715 15.951226 15.956277 15.956181 15.956234 15.955873 15.607265 15.607610 14.673953 14.671095 14.673128 14.674771 14.673346 14.675799 2.482535 2.543498 2.634645 2.738547 2.832706 2.849553 1.598941 1.575108 1.607074 1.361573 1.372009 2.150155 1.956367 1.581376 1.641089 1.690891 1.749391 1.796297 1.531250 1.255707 1.217748 1.287116 1.524209 1.295061 1.892178 1.717174 1.622239 1.331628 1.040070 1.271270 1.634175 1.904303 1.699439 1.242399 1.498485 1.814108 1.705596 1.861204 2.282923 2.130724 2.181894 2.231535 2.242606 2.336091 2.252782 2.306304 3.169211 3.140544 2.619873 2.380318 2.091267 2.061273 2.247771 1.873393 2.173020 1.430320 1.984307 1.333340 1.377425 1.739468 1.346287 1.126453 1.557647 1.460992 1.324904 1.124067 1.365153 0.990496 1.279751 1.057865 1.194920 0.967580 1.171544 1.389694 1.407150 1.300738 1.481671 1.407995 1.488676 1.407117 1.447947 1.579381 1.437760 1.540246 1.583435 1.656463 1.732975 1.311643 1.275246 1.574990 1.867348 1.802977 1.501753 2.210301 2.696255 2.385055 2.411820 2.348220 2.595207 2.599671 2.267446 2.520928 2.449829 2.481647 2.296867 2.478129 2.508461 2.463483 2.517785 2.559023 2.549117 2.404663 2.551664 2.676713 2.711500 2.777350 2.666331 2.679588 2.663706 2.920698 2.650356 2.822837 2.987549 2.967833 2.948935 2.669506 2.940679 2.980824 2.970781 3.078673 3.023369 3.000919 2.822398 2.653871 2.844779 2.789115 2.838648 2.631233 2.717023 2.616489 2.666085 2.916522 2.854696 2.934245 2.987729 2.763876 2.773873 2.745142 2.900248 2.894204 4.770396 4.782353 4.923312 4.951488 5.130416 5.192843 11.471876 11.507625 11.499544 11.504244 11.486473 11.485393 25.390509 25.475824 57.413653 57.413098 57.400435 57.378519 57.388758 57.382717 57.390836 105.856534 105.852103 105.851897 105.848889 105.847888 105.843722 431.312644 431.497684 1.404808625263D+03 PT6316.400S 2017-10-21T00:31:33.000+02:00 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 P P O O O O O O 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 1.430747 1.418250 -0.517837 -0.674852 -0.622046 -0.709351 -0.701259 -0.624529 -1.023824 -0.005105 0.022958 -0.661194 -0.678930 -0.706822 -0.649894 0.326847 0.317791 0.261783 0.254543 0.216520 0.213019 0.234689 0.211919 0.230854 0.235195 0.216641 0.307054 0.202795 0.226645 0.213128 0.214522 0.401822 0.417922 0.00000 -18.78364 -18.76024 -18.74831 -9.97865 -9.97438 -9.95235 -9.90169 -9.90003 -9.89957 -9.89161 -6.48280 -6.48045 -4.69965 -4.69940 -4.69756 -4.69743 -4.69672 -4.69515 -0.97943 -0.97201 -0.94101 -0.93075 -0.89081 -0.88116 -0.74161 -0.71818 -0.71071 -0.63724 -0.63407 -0.60261 -0.56685 -0.54498 -0.52061 -0.48895 -0.48181 -0.45182 -0.44490 -0.43652 -0.41444 -0.41136 -0.40510 -0.39395 -0.38610 -0.38123 -0.36705 -0.35844 -0.35553 -0.35173 -0.34930 -0.34013 -0.33199 -0.32835 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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 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|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 0.74228 1.22726 0.95464 1.02624 1.04608 0.26948 1.82714 1.83107 1.83051 0.16634 0.16499 0.16479 0.52146 0.57933 0.57095 0.28605 0.33878 0.11969 0.74226 1.22732 0.95375 1.02787 1.04235 0.26390 1.83218 1.82818 1.82916 0.16431 0.16633 0.16566 0.59459 0.53089 0.55197 0.20696 0.31384 0.27174 1.13248 0.85932 0.93994 0.96717 1.08735 1.06472 1.23560 0.39610 0.34722 0.50372 1.13243 0.85945 0.92897 0.96569 1.04414 1.22037 1.13015 0.35025 0.50152 0.48709 1.13274 0.85903 0.96592 1.01813 1.17517 1.18349 0.94872 0.48738 0.49605 0.34683 1.13237 0.85951 0.93731 0.95654 1.14595 1.06865 1.22300 0.48367 0.37936 0.49105 1.13239 0.85946 0.93916 0.96122 1.29569 1.02971 1.10462 0.56100 0.31060 0.47731 1.13273 0.85906 0.96443 1.01069 1.00003 1.16971 1.14114 0.37032 0.49082 0.47299 1.17412 0.81419 0.69202 0.93154 0.93302 0.86922 0.94779 0.22143 0.17385 0.25883 1.17455 0.81409 0.75251 0.53283 0.89427 0.67935 0.93461 0.04895 0.03686 0.08826 1.17456 0.81409 0.75298 0.53425 0.73747 0.83852 0.92765 0.01302 0.02655 0.13896 1.17424 0.81433 0.72775 0.68389 0.93355 0.90671 0.87646 0.22809 0.17702 0.13863 1.17424 0.81432 0.72812 0.68234 0.85576 0.92691 0.93299 0.11022 0.20697 0.22772 1.17422 0.81432 0.72448 0.70499 0.86843 0.94403 0.90995 0.13539 0.23198 0.18736 1.17425 0.81433 0.72876 0.67695 0.92516 0.86276 0.92654 0.21818 0.10962 0.21314 0.49100 0.16195 0.49401 0.17588 0.51548 0.26498 0.51216 0.23660 0.50721 0.28414 0.51064 0.24629 0.50776 0.26189 0.50721 0.28475 0.50914 0.25302 0.50762 0.26564 0.50713 0.27710 0.50305 0.20914 0.50868 0.28256 0.50686 0.27426 0.51053 0.26612 0.50827 0.27512 0.46721 0.13096 0.44789 0.12432 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 P P O O O O O O 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 1.332896 1.286735 -0.533623 -0.620049 -0.613458 -0.677407 -0.671155 -0.611921 -1.015996 0.043731 0.041944 -0.660687 -0.659598 -0.695144 -0.649679 0.347045 0.330104 0.219540 0.251239 0.208646 0.243067 0.230353 0.208040 0.237842 0.226741 0.215769 0.287810 0.208768 0.218876 0.223342 0.216609 0.401832 0.427790 0.00000 -6.83721753e-01 1.24942131e+00 -4.53644247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7378 3.1757 -1.1530 3.7993 -104.0129 -97.9331 -118.1244 3.7676 -2.8543 1.7782 2.6772 8.7570 -11.4342 3.7676 -2.8543 1.7782 -46.8652 119.6040 -51.4683 -17.6683 95.4278 -5.3984 -4.5334 43.4278 -29.7836 16.5218 -2338.4599 -2482.4338 -883.3206 418.4523 111.5002 269.1600 -13.8134 110.6136 -202.1058 -892.0105 -508.6890 -517.4841 -35.7868 -45.1819 104.4773 0 -1410.351099 5.818E-9 1.84E-5 1.9904295,6.5106477,-8.5010773,2.8011229,-2.1221332,1.3220279 C01 [X(C7H18O6P2)] -0.6837218 1.2494213 -0.4536442 @ -0.000003884 -0.000023563 -0.000051803 -0.000037906 0.000027331 -0.000071918 -0.000022429 0.000005060 0.000044819 -0.000012124 0.000012123 -0.000031499 0.000011906 0.000026897 0.000035330 0.000022517 -0.000002396 0.000032981 -0.000025585 -0.000018322 0.000059123 0.000060276 -0.000013184 0.000010233 -0.000001542 -0.000003556 0.000006592 0.000017421 -0.000022342 -0.000020097 0.000038156 0.000005666 0.000013709 -0.000005910 0.000021135 0.000014464 -0.000003804 0.000000633 0.000019359 -0.000014956 -0.000003173 -0.000008542 -0.000009871 -0.000003537 -0.000005131 0.000006921 -0.000003905 -0.000011442 -0.000017151 0.000004801 0.000000409 0.000006463 -0.000012665 0.000006079 0.000000536 0.000002160 -0.000006102 -0.000003396 -0.000008787 0.000007397 -0.000006873 -0.000001029 -0.000003925 -0.000003752 -0.000003646 0.000003526 -0.000004624 -0.000007706 -0.000001823 0.000000334 -0.000003036 0.000007410 0.000000989 -0.000012706 0.000009546 0.000001524 0.000008250 -0.000009299 0.000003982 0.000003845 -0.000004102 -0.000002110 0.000004973 -0.000006198 0.000000717 0.000004122 -0.000004820 0.000002863 0.000001630 -0.000002018 -0.000000504 0.000006838 -0.000003056 -0.000005548 0.000010413 -0.000019145 0.000007362 -0.000002326 -0.000010057 242.0188219999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000194520 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C7H18O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.0188219999999 0 1 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19136.inp" -scrdir="/scratch/" chk=000194520-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 000194520 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 31 31 16 16 16 16 16 16 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 30.9737634 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 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 1 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 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| 0.000293 0.000066 0.085767 0.029571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.734921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.4750881226 202 456 202 69 69 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 33 33 33 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 0 242.0188219999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137399 0.000000 1.720856 4.088000 0.000000 1.762676 3.022698 2.760225 0.000000 1.592683 4.305877 2.830413 2.790139 0.000000 4.433414 1.721120 4.987257 4.601440 5.639330 0.000000 3.458316 1.722460 3.942990 2.694822 4.895915 2.660533 0.000000 3.846995 1.592478 5.201421 3.485127 4.571441 2.818132 2.819510 0.000000 1.873468 1.874258 2.714450 2.837175 2.998040 2.729748 2.857722 2.948536 0.000000 2.805736 5.501649 1.511305 3.540871 3.375217 6.476634 5.158908 6.503752 4.181613 0.000000 2.834497 4.079975 4.003816 1.518861 3.117071 5.776081 3.861087 3.978134 4.071052 4.435914 0.000000 3.691449 5.910173 2.459445 3.737907 4.511848 6.892323 5.112348 6.952008 4.988128 1.533689 4.570210 0.000000 3.889674 6.474213 2.426614 4.950914 4.279759 7.177199 6.274282 7.589508 4.932298 1.531207 5.902830 2.569938 0.000000 3.953275 4.028872 5.190462 2.438085 4.378557 5.692632 3.745823 3.534430 4.667757 5.804150 1.531663 5.780627 7.276455 0.000000 3.679001 5.392538 4.348651 2.471768 3.856283 7.024613 4.846600 5.464593 5.215573 4.266310 1.532095 4.071266 5.764091 2.576655 0.000000 2.444879 2.448540 2.535214 3.463733 3.694831 2.719970 3.068214 3.814822 1.100593 4.032026 4.858944 4.794286 4.543523 5.509361 5.829628 0.000000 2.453623 2.459518 3.454977 3.629116 3.026647 3.085038 3.805465 3.108135 1.100911 4.836864 4.632125 5.840100 5.428537 5.211302 5.860099 1.807847 0.000000 2.774111 5.781568 2.133084 3.488856 2.832024 6.948863 5.585433 6.546746 4.452502 1.109257 4.036948 2.191399 2.176706 5.520902 3.765887 4.550924 4.967902 0.000000 2.765610 4.323635 4.178623 2.118866 2.490443 6.015650 4.512636 4.038700 4.052299 4.612321 1.106890 5.063716 5.963669 2.183891 2.179918 4.953796 4.363536 4.032076 0.000000 4.619229 6.988875 3.431677 4.644553 5.203655 7.997561 6.171788 7.970658 6.032084 2.177176 5.252479 1.105851 2.849546 6.505574 4.477496 5.851654 6.832612 2.549007 5.706658 0.000000 3.490572 5.479927 2.714563 3.039661 4.375353 6.628820 4.544097 6.380872 4.847762 2.186738 3.730910 1.102950 3.521942 4.840065 3.152605 4.836335 5.757984 2.532216 4.384890 1.794076 0.000000 4.146940 5.914202 2.700554 4.209007 5.207151 6.658240 4.984351 7.133119 5.083229 2.177023 5.255855 1.103815 2.809321 6.315890 4.904752 4.677046 6.005771 3.104306 5.829817 1.792621 1.789945 0.000000 4.794380 7.491390 3.405952 5.708741 5.015353 8.250432 7.195266 8.560107 5.987930 2.173822 6.499235 2.829735 1.105501 7.922470 6.122134 5.637821 6.478275 2.549627 6.564788 2.662227 3.845399 3.161429 0.000000 3.849724 6.495534 2.683178 5.213164 3.958892 7.155652 6.586175 7.530975 4.776072 2.182195 6.127614 3.521291 1.102769 7.520446 6.167032 4.440564 5.054353 2.493470 5.999052 3.849504 4.352660 3.819026 1.793529 0.000000 4.304632 6.458643 2.651206 5.314010 4.984144 6.927594 6.165399 7.737466 4.998154 2.175173 6.451166 2.826050 1.104050 7.712326 6.394509 4.385377 5.568763 3.093004 6.622247 3.217677 3.820545 2.615386 1.792347 1.793011 0.000000 4.819176 5.024407 6.107285 3.411714 4.959968 6.683972 4.831743 4.306793 5.632815 6.586855 2.166713 6.563510 8.066553 1.105600 2.862604 6.527598 6.066976 6.163595 2.522869 7.178394 5.601664 7.191712 8.636504 8.282989 8.590731 0.000000 3.908919 3.316653 5.308162 2.653005 4.381486 4.939928 3.396104 2.531492 4.201321 6.165678 2.182843 6.308736 7.556510 1.103870 3.525085 5.117142 4.628614 5.952250 2.525756 7.141307 5.456362 6.751460 8.314513 7.693962 7.926773 1.794422 0.000000 4.436145 4.219593 5.403324 2.724825 5.133631 5.760933 3.494561 3.951238 5.057742 5.983447 2.187402 5.690352 7.479657 1.105421 2.814553 5.750551 5.762406 5.850690 3.107283 6.409507 4.672116 6.102841 8.102319 7.863158 7.807772 1.787902 1.798070 0.000000 4.611715 6.220234 5.395269 3.439881 4.528457 7.898569 5.749757 6.061202 6.132316 5.236701 2.171252 5.050615 6.693611 2.836301 1.105579 6.827042 6.682893 4.609180 2.550645 5.318578 4.150388 5.927507 6.966197 7.051972 7.393112 2.677640 3.854445 3.152998 0.000000 3.458517 5.754547 3.875911 2.746025 3.452597 7.323258 5.296899 5.997099 5.211289 3.496071 2.187715 3.439915 4.922725 3.529190 1.104413 5.729974 5.815814 2.844769 2.498071 3.718222 2.722315 4.414296 5.181142 5.316588 5.661009 3.856066 4.355800 3.834168 1.787680 0.000000 4.137141 5.515276 4.521034 2.712576 4.649260 7.054108 4.630124 5.744340 5.523113 4.416152 2.181855 3.844966 5.928091 2.840006 1.104610 6.003588 6.316185 4.149275 3.098904 4.241375 2.789275 4.534590 6.261303 6.495643 6.418369 3.245150 3.828109 2.629474 1.790940 1.798656 0.000000 5.297838 2.316871 5.910591 5.259531 6.477408 0.990411 3.069939 3.013209 3.655632 7.382115 6.321580 7.703507 8.129579 6.011085 7.599651 3.706839 3.953442 7.844150 6.606074 8.807776 7.365158 7.444246 9.193265 8.136807 7.861822 6.953019 5.186983 6.004082 8.418340 8.005044 7.577247 0.000000 3.003538 2.258557 3.545107 1.856411 4.385151 3.539702 1.008800 3.091269 2.996141 4.582632 2.979293 4.449280 5.851688 3.009189 3.856380 3.341253 3.978979 4.901761 3.749269 5.462322 3.751678 4.483726 6.694149 6.227079 5.878358 4.109538 2.914463 2.742806 4.775577 4.332809 3.624487 4.014633 0.000000 C7H18O6P2 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 0 242.0188219999999 AuxInfo=1/0/N:12,13,14,15,9,10,11,6,7,8,5,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(12,13)/CRV:10.1,11.1,14.4,15.4/rA:33P4P4OOO1OOO1CCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s2;s2;s1s2;s3;s4;s10;s10;s11;s11;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5851632 0.3409895 0.2676354 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= 9045 NPrTT= 43732 LenC2= 8184 LenP2D= 25076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1409.51736540124 -1408.86641322637 0.650952174875 -1409.56567683007 -0.699263603699 -1408.37857495121 1.187101878858 -1410.33058297426 -1.952008023045 -1410.34233675801 -0.011753783754 -1410.34966401570 -0.007327257689 -1410.35062463301 -0.000960617314 -1410.35079901252 -0.000174379510 -1410.35082681359 -0.000027801062 -1410.35082973637 -0.000002922788 -1410.35107951259 -0.000249776218 -1410.35107893588 0.000000576716 -1410.35108030744 -0.000001371561 -1410.35108075845 -0.000000451018 -1410.35108086925 -0.000000110801 -1410.35108087970 -0.000000010446 -1410.35108088063 -0.000000000932 -1410.35108088071 -0.000000000073 -1410.35108088071 -0.000000000001 -1410.35108088070 0.000000000012 -1410.35108088 21 1.404808744895e+03 -6.238786441426e+03 1.968151527528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 1.71D+02 3.08D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 5.68D+01 1.18D+00. 99 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 1.34D-01 5.80D-02. 99 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 6.36D-05 6.65D-04. 60 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 7.09D-09 6.01D-06. 8 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 5.30D-13 8.52D-08. 1 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 1.55D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 465 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.029 2.868 148.626 0.464 1.544 121.674 242.291 10.351 251.402 -0.420 24.923 249.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1995.200S 2017-10-21T00:40:00.000+02:00 -76.51221 -76.51010 -18.80781 -18.80340 -18.80262 -18.78365 -18.76023 -18.74831 -9.97865 -9.97438 -9.95235 -9.90170 -9.90003 -9.89958 -9.89160 -6.48278 -6.48045 -4.69963 -4.69938 -4.69756 -4.69741 -4.69673 -4.69515 -0.97942 -0.97201 -0.94101 -0.93074 -0.89080 -0.88116 -0.74161 -0.71818 -0.71071 -0.63725 -0.63407 -0.60261 -0.56684 -0.54499 -0.52061 -0.48895 -0.48181 -0.45182 -0.44489 -0.43651 -0.41443 -0.41136 -0.40510 -0.39395 -0.38610 -0.38123 -0.36705 -0.35844 -0.35554 -0.35173 -0.34930 -0.34013 -0.33199 -0.32835 -0.32452 -0.32175 -0.29999 -0.29814 -0.29478 -0.27777 -0.27512 -0.26372 -0.25455 -0.25104 -0.24579 -0.24024 -0.06310 -0.04250 -0.01448 -0.00782 0.00641 0.03233 0.05276 0.06467 0.06501 0.07905 0.08531 0.09344 0.09702 0.10144 0.10821 0.11188 0.12089 0.12273 0.13021 0.13872 0.15120 0.15547 0.16093 0.16393 0.17162 0.17860 0.18302 0.18550 0.19036 0.19662 0.20941 0.21975 0.24126 0.24589 0.25792 0.26809 0.28336 0.28839 0.29665 0.30368 0.30875 0.31438 0.32492 0.32697 0.33467 0.35014 0.35413 0.35985 0.39307 0.40018 0.41736 0.42508 0.43738 0.44294 0.47149 0.47883 0.50716 0.52313 0.54533 0.58247 0.60626 0.61141 0.62155 0.63038 0.66039 0.66154 0.72644 0.73919 0.74491 0.75672 0.76928 0.78068 0.79313 0.81686 0.81772 0.83136 0.86012 0.87745 0.89375 0.90793 0.91734 0.93898 0.94688 0.96175 0.99005 0.99904 1.01814 1.03009 1.03502 1.04103 1.07563 1.08659 1.09908 1.10088 1.12101 1.14562 1.15387 1.15789 1.20479 1.20918 1.24430 1.26433 1.28837 1.30463 1.39080 1.44331 1.49444 1.58303 1.64638 1.72631 4.62563 4.66000 4.67333 4.69585 4.70683 4.75326 6.13545 6.27440 22.45398 22.46289 22.55644 22.60749 22.61599 22.62556 22.63467 41.39710 41.42586 41.44231 41.48822 41.50585 41.52644 166.47741 166.64384 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 P P O O O O O O 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 1.333390 1.286373 -0.533808 -0.620260 -0.613635 -0.677368 -0.671092 -0.611846 -1.015846 0.044112 0.042151 -0.660795 -0.659695 -0.695218 -0.649712 0.347032 0.330103 0.219370 0.251176 0.208656 0.243059 0.230359 0.208053 0.237854 0.226753 0.215767 0.287826 0.208778 0.218886 0.223306 0.216613 0.401826 0.427829 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 P P O O O O O O C C C C C C C 1.333390 1.286373 -0.533808 -0.620260 -0.613635 -0.275542 -0.243264 -0.611846 -0.338712 0.263482 0.293327 0.021280 0.012966 0.017154 0.009093 0.00000 -1.29469946e+00 1.58126312e-01 -7.30716646e-01 1.64029058e+02 2.86774468e+00 1.48625968e+02 4.63514310e-01 1.54435300e+00 1.21673850e+02 -12.8648 -1.8409 0.0005 0.0012 0.0017 7.5536 15.2856 25.1162 35.0186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1534 24.8828 34.6841 50.9233 71.2956 77.9019 114.1828 118.2887 153.1178 156.6082 179.6768 185.6400 193.1495 211.5181 215.8817 220.5343 233.4098 257.2211 265.1869 305.5967 325.6808 339.8628 340.2000 349.0424 365.3984 389.1037 403.2801 420.5961 448.9218 479.6770 607.1236 636.8992 662.8273 667.8682 698.7031 741.8802 759.4668 807.9260 816.8426 844.2118 900.2803 911.0358 924.5553 929.3831 935.9251 936.2324 1005.6274 1025.8212 1056.1475 1093.0418 1101.0859 1143.0041 1150.0175 1153.2471 1159.0436 1181.4073 1182.6642 1211.7021 1319.8421 1328.3450 1339.3605 1349.2462 1377.2946 1378.9452 1381.3315 1394.2290 1401.5767 1453.2987 1459.4747 1461.0102 1466.9932 1468.4827 1474.0390 1485.3356 1492.3809 2981.2027 2985.5336 2988.6233 2989.6855 2993.4828 3018.0226 3061.0231 3078.6348 3085.3912 3085.9855 3091.3845 3093.2095 3094.7748 3102.0045 3107.0992 3148.7595 3294.3161 3604.7538 2.8321 4.0695 2.9604 4.2237 4.8599 5.2751 4.6426 5.0120 5.9184 4.1612 3.0927 1.0445 3.6827 1.0585 2.2531 2.2473 1.5501 1.6614 1.3517 5.5497 3.6498 2.9180 4.5004 3.9310 3.8841 3.8485 3.9172 2.6688 4.1836 4.2310 4.8396 5.1294 4.3824 1.1819 6.7832 5.0616 6.3683 4.0786 2.2471 4.7290 2.7934 3.0280 1.2605 1.2708 1.3462 1.2985 2.1260 2.3459 3.7987 1.6284 1.6903 1.2266 1.2544 2.0508 1.9281 1.9751 1.9079 1.2474 1.2785 1.3392 1.3545 1.2691 1.0719 1.2529 1.2507 1.2207 1.2130 1.0501 1.0518 1.0465 1.0489 1.0472 1.0498 1.0488 1.0495 1.0356 1.0364 1.0722 1.0458 1.0386 1.0873 1.0561 1.0991 1.0989 1.0991 1.1009 1.0988 1.1011 1.1010 1.1008 1.1063 1.0648 1.0662 0.0001 0.0015 0.0021 0.0065 0.0146 0.0189 0.0357 0.0413 0.0818 0.0601 0.0588 0.0212 0.0809 0.0279 0.0619 0.0644 0.0498 0.0648 0.0560 0.3054 0.2281 0.1986 0.3069 0.2822 0.3055 0.3433 0.3753 0.2782 0.4967 0.5736 1.0510 1.2259 1.1344 0.3106 1.9510 1.6414 2.1642 1.5686 0.8834 1.9857 1.3340 1.4808 0.6348 0.6467 0.6948 0.6706 1.2667 1.4545 2.4965 1.1463 1.2074 0.9442 0.9775 1.6070 1.5261 1.6242 1.5723 1.0791 1.3122 1.3922 1.4316 1.3613 1.1980 1.4037 1.4060 1.3981 1.4039 1.3067 1.3200 1.3161 1.3300 1.3306 1.3440 1.3633 1.3772 5.4227 5.4425 5.6425 5.5073 5.4835 5.8352 5.8305 6.1378 6.1637 6.1671 6.1989 6.1940 6.2138 6.2418 6.2611 6.4628 6.8084 8.1626 0.3412 0.2009 0.2514 0.6938 3.6158 1.5828 1.1848 5.6284 4.7922 3.3653 41.2330 0.1542 20.9557 3.2291 46.1367 2.3289 0.5826 8.9941 2.7502 16.8158 3.5147 29.9087 54.8509 47.6429 23.2334 14.0071 18.1023 6.9654 22.8174 19.1612 6.2751 1.9178 54.5805 65.5769 96.0804 230.2683 93.6650 267.7225 64.7224 194.7916 74.4476 113.1629 9.0130 2.9939 1.1452 0.1777 22.3514 59.1345 227.9344 51.2547 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