Gaussian 09 GINC-KIMIK2079 CBGUSER 000262793 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.22389999999984 0 1 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32346.inp" -scrdir="/scratch/" chk=000262793.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262793 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 32 16 16 16 16 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 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 14 14 14 15 15 15 2 8 9 11 12 13 15 11 13 8 11 16 17 18 19 10 20 21 13 22 23 14 24 25 26 27 28 29 30 31 2.0427 1.8068 1.8066 1.3746 1.464 1.3783 1.4527 1.2082 1.2075 1.5179 1.5064 1.1149 1.1163 1.1093 1.1136 1.5182 1.1155 1.108 1.5054 1.1158 1.1159 1.5139 1.1045 1.1055 1.1006 1.0976 1.0965 1.0951 1.0951 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 13 8 8 8 11 11 16 1 1 1 7 7 18 2 2 2 10 10 20 9 9 9 13 13 22 3 3 5 3 3 3 14 14 24 4 4 6 12 12 12 26 26 27 4 4 4 29 29 30 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 12 15 11 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 5 7 7 14 24 25 24 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 106.8317 106.8477 118.2196 116.8558 110.798 111.6994 111.5253 109.5984 108.6803 104.3124 110.6202 111.7277 106.21 111.3256 111.3556 105.3795 110.5793 106.3149 111.5625 111.1527 111.522 105.4829 110.7303 111.5617 111.5597 109.7688 108.6039 104.4023 122.4162 108.288 129.2948 109.8874 108.4747 100.6849 112.7031 113.3407 110.9975 122.0093 108.2365 129.7535 111.2074 111.62 111.4666 107.2018 107.3889 107.7332 102.6225 110.1254 108.9926 112.0124 111.9992 110.766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 1 1 1 12 12 11 11 11 15 15 13 13 13 11 11 11 16 16 16 17 17 17 8 8 16 16 17 17 2 2 2 20 20 20 21 21 21 9 9 22 22 23 23 3 3 3 24 24 24 25 25 25 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 8 8 8 9 9 9 11 11 12 12 12 13 13 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 7 18 19 10 20 21 5 7 14 24 25 6 10 29 30 31 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 13 22 23 13 22 23 13 22 23 4 6 4 6 4 6 26 27 28 26 27 28 26 27 28 83.5626 70.2582 -54.3685 -168.7725 70.3167 -168.9179 -54.4143 2.1759 -178.1598 77.0575 -46.5565 -163.14 -1.1572 178.5612 170.4203 51.0054 -70.6949 177.2265 -57.9181 59.362 54.7253 179.5807 -63.1392 -61.5679 63.2875 -179.4325 -171.227 8.4068 -47.5115 132.1223 65.9033 -114.4629 170.4469 -66.978 49.3619 52.6059 175.181 -68.4791 -64.799 57.7761 174.1159 164.685 -15.6256 41.0722 -139.2384 -72.4971 107.1923 -68.8569 50.8138 171.3384 52.2496 171.9202 -67.5552 179.376 -60.9534 59.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 186 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 31 31 31 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= 8515 NPrTT= 41402 LenC2= 6708 LenP2D= 20425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.80D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00071 0.00129 0.00417 0.00462 0.00573 0.00625 0.00697 0.00832 0.01949 0.02008 0.02128 0.03762 0.03807 0.04516 0.04577 0.04665 0.05080 0.05123 0.05184 0.05425 0.05486 0.05521 0.05597 0.05693 0.05828 0.09320 0.09414 0.10184 0.10540 0.11332 0.11567 0.11676 0.12395 0.13106 0.13154 0.13709 0.13793 0.13917 0.15891 0.16008 0.16040 0.16076 0.16172 0.16350 0.18795 0.21958 0.22036 0.22323 0.22573 0.23066 0.24801 0.25102 0.25174 0.25227 0.25324 0.25612 0.26095 0.26376 0.27431 0.30526 0.30920 0.31139 0.31866 0.31930 0.31941 0.31996 0.32011 0.32094 0.32197 0.32585 0.32709 0.32843 0.33126 0.33245 0.33649 0.34010 0.34108 0.34253 0.34256 0.34374 0.36915 0.38834 0.48992 0.50316 0.95834 1.00981 RFO step: Lambda=-3.05743947D-09. 1 2 3 0.00182626 0.00000283 0.00000000 0.00000237 0.00000002 0.00000002 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 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 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 4.29247 3.58373 3.58284 2.63664 2.83137 2.63882 2.80501 2.36944 2.36731 2.89715 2.87544 2.08604 2.09545 2.08003 2.08838 2.89638 2.08763 2.07992 2.87425 2.09301 2.08867 2.89320 2.08668 2.08167 2.08413 2.08555 2.08985 2.07628 2.08420 2.08424 1.75218 1.75187 2.03541 2.01916 1.95237 1.94827 1.91115 1.90872 1.88389 1.85585 1.95854 1.90054 1.80961 1.94870 1.95430 1.88566 1.95606 1.81402 1.89637 1.95411 1.95201 1.88470 1.95256 1.92106 1.94151 1.89202 1.90111 1.85221 2.15765 1.92515 2.20037 1.93279 1.89375 1.80547 1.94373 1.95727 1.92532 2.14868 1.92552 2.20898 1.93486 1.93569 1.91417 1.90252 1.88696 1.88838 1.82789 1.92411 1.92434 1.94082 1.94108 1.90483 1.51691 1.15575 -1.01068 -3.01515 1.16447 -3.00522 -1.00148 0.04186 -3.09487 1.48719 -0.65116 -2.69589 0.00757 -3.13159 3.14146 1.05225 -1.05208 -3.10055 -0.96115 1.15588 1.03740 -3.10639 -0.98935 -1.01288 1.12652 -3.03963 -2.88896 0.25764 -0.72143 2.42517 1.29060 -1.84598 -3.14080 -1.03611 1.01179 1.11181 -3.06669 -1.01879 -1.00621 1.09848 -3.13680 -3.08110 0.06304 1.08059 -2.05846 -0.92752 2.21662 -1.14849 0.96756 3.05227 0.96047 3.07653 -1.12196 3.12766 -1.03947 1.04523 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00013 0.00005 0.00002 -0.00005 0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00007 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00007 -0.00008 -0.00004 0.00001 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00012 0.00012 -0.00014 0.00010 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00020 -0.00008 -0.00010 -0.00005 -0.00004 0.00000 -0.00004 -0.00004 -0.00004 0.00040 0.00038 0.00040 0.00024 0.00035 0.00012 0.00014 0.00013 0.00045 0.00046 0.00047 0.00052 0.00053 0.00055 0.00044 0.00046 0.00047 -0.00065 -0.00065 -0.00066 -0.00066 -0.00072 -0.00072 0.00074 0.00051 0.00051 0.00074 0.00051 0.00051 0.00075 0.00052 0.00052 0.00239 0.00251 0.00261 0.00273 0.00264 0.00275 0.00020 0.00017 0.00022 0.00020 0.00017 0.00022 0.00023 0.00019 0.00025 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00013 -0.00014 -0.00015 0.00010 0.00007 0.00010 -0.00013 -0.00012 -0.00018 -0.00013 -0.00015 0.00002 0.00005 -0.00013 -0.00013 -0.00012 0.00017 0.00019 0.00021 0.00017 0.00019 0.00020 0.00017 0.00019 0.00021 -0.00007 -0.00006 -0.00007 -0.00005 -0.00007 -0.00005 0.00011 0.00006 0.00010 0.00014 0.00009 0.00013 0.00014 0.00009 0.00013 0.00049 0.00051 0.00054 0.00056 0.00050 0.00053 0.00008 0.00010 0.00009 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 -0.00017 0.00008 0.00003 -0.00004 0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 0.00002 0.00003 0.00007 -0.00008 -0.00005 0.00001 0.00002 0.00001 -0.00008 0.00001 0.00004 -0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00014 0.00013 -0.00016 0.00010 0.00004 0.00003 -0.00004 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00017 -0.00021 -0.00024 -0.00020 0.00005 0.00007 0.00005 -0.00017 -0.00015 0.00022 0.00025 0.00025 0.00026 0.00040 0.00000 0.00000 0.00000 0.00062 0.00065 0.00068 0.00068 0.00072 0.00075 0.00061 0.00065 0.00067 -0.00072 -0.00071 -0.00073 -0.00071 -0.00078 -0.00077 0.00085 0.00057 0.00061 0.00088 0.00060 0.00064 0.00089 0.00060 0.00065 0.00288 0.00302 0.00315 0.00329 0.00313 0.00327 0.00028 0.00027 0.00032 0.00023 0.00022 0.00027 0.00027 0.00025 0.00031 4.29230 3.58380 3.58288 2.63660 2.83141 2.63880 2.80502 2.36941 2.36731 2.89710 2.87553 2.08604 2.09544 2.08004 2.08838 2.89637 2.08764 2.07992 2.87427 2.09305 2.08863 2.89318 2.08668 2.08167 2.08415 2.08555 2.08985 2.07629 2.08420 2.08424 1.75223 1.75186 2.03542 2.01916 1.95239 1.94831 1.91122 1.90864 1.88384 1.85586 1.95855 1.90055 1.80953 1.94871 1.95434 1.88565 1.95608 1.81397 1.89641 1.95414 1.95199 1.88469 1.95258 1.92092 1.94164 1.89186 1.90122 1.85225 2.15768 1.92510 2.20039 1.93272 1.89373 1.80549 1.94375 1.95730 1.92532 2.14869 1.92553 2.20896 1.93485 1.93572 1.91419 1.90250 1.88692 1.88840 1.82790 1.92411 1.92432 1.94082 1.94109 1.90484 1.51674 1.15554 -1.01092 -3.01535 1.16453 -3.00515 -1.00143 0.04170 -3.09502 1.48741 -0.65091 -2.69565 0.00783 -3.13119 3.14146 1.05225 -1.05208 -3.09993 -0.96050 1.15656 1.03809 -3.10567 -0.98860 -1.01227 1.12716 -3.03896 -2.88968 0.25693 -0.72216 2.42446 1.28982 -1.84675 -3.13995 -1.03555 1.01240 1.11269 -3.06609 -1.01815 -1.00532 1.09908 -3.13616 -3.07822 0.06606 1.08374 -2.05517 -0.92438 2.21989 -1.14821 0.96783 3.05259 0.96070 3.07674 -1.12169 3.12793 -1.03922 1.04554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.008219 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073450e-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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 14 14 14 15 15 15 2 8 9 11 12 13 15 11 13 8 11 16 17 18 19 10 20 21 13 22 23 14 24 25 26 27 28 29 30 31 2.2715 1.8964 1.896 1.3953 1.4983 1.3964 1.4843 1.2539 1.2527 1.5331 1.5216 1.1039 1.1089 1.1007 1.1051 1.5327 1.1047 1.1006 1.521 1.1076 1.1053 1.531 1.1042 1.1016 1.1029 1.1036 1.1059 1.0987 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 11 13 8 8 8 11 11 16 1 1 1 7 7 18 2 2 2 10 10 20 9 9 9 13 13 22 3 3 5 3 3 3 14 14 24 4 4 6 12 12 12 26 26 27 4 4 4 29 29 30 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 9 12 15 11 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 5 7 7 14 24 25 24 25 25 6 10 10 26 27 28 27 28 28 29 30 31 30 31 31 100.3925 100.3746 116.6205 115.6892 111.8624 111.6279 109.501 109.3617 107.9392 106.3321 112.2159 108.8928 103.6829 111.6526 111.9733 108.0404 112.0741 103.9355 108.6542 111.9623 111.8421 107.9852 111.8735 110.0688 111.2405 108.405 108.9256 106.1236 123.6243 110.3029 126.0721 110.7406 108.5037 103.4456 111.3677 112.1432 110.3128 123.1102 110.3244 126.5652 110.8594 110.9066 109.6738 109.0066 108.1148 108.1963 104.7305 110.2434 110.2567 111.2008 111.2158 109.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 2 1 1 1 12 12 11 11 11 15 15 13 13 13 11 11 11 16 16 16 17 17 17 8 8 16 16 17 17 2 2 2 20 20 20 21 21 21 9 9 22 22 23 23 3 3 3 24 24 24 25 25 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 8 8 8 9 9 9 11 11 12 12 12 13 13 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 7 18 19 10 20 21 5 7 14 24 25 6 10 29 30 31 1 18 19 1 18 19 1 18 19 3 5 3 5 3 5 13 22 23 13 22 23 13 22 23 4 6 4 6 4 6 26 27 28 26 27 28 26 27 86.9124 66.2194 -57.908 -172.7553 66.7195 -172.1865 -57.3809 2.3987 -177.3228 85.2097 -37.3086 -154.4634 0.4336 -179.4266 179.9924 60.2893 -60.2799 -177.6485 -55.07 66.2271 59.4387 -177.9828 -56.6857 -58.0338 64.5446 -174.1582 -165.5251 14.7618 -41.3349 138.952 73.9461 -105.7669 -179.9545 -59.365 57.9712 63.7021 -175.7084 -58.3721 -57.6514 62.9381 -179.7257 -176.5338 3.6119 61.913 -117.9412 -53.1427 127.003 -65.8039 55.4373 174.882 55.0308 176.272 -64.2833 179.2016 -59.5572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.22389999999984 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.042655 0.000000 5.065317 5.679284 0.000000 5.574460 5.073896 10.053501 0.000000 4.646460 5.522528 2.264869 8.946312 0.000000 5.715108 4.630106 9.370626 2.263156 8.329709 0.000000 2.738661 3.544866 2.336262 7.838989 2.456447 7.386013 0.000000 1.806848 3.094277 3.675753 6.601987 2.856845 6.387293 1.517854 0.000000 3.094387 1.806579 6.762113 3.665610 6.081193 2.874599 4.676515 3.854181 0.000000 3.545211 2.738064 7.957701 2.337630 7.159813 2.459502 5.730725 4.677431 1.518238 0.000000 4.102587 4.890912 1.374563 8.885358 1.208180 8.283747 1.506387 2.489340 5.769592 6.897764 0.000000 6.444222 7.049660 1.463971 11.255091 2.728216 10.469032 3.721156 4.917359 7.996682 9.231576 2.436328 0.000000 4.942968 4.093237 9.089317 1.378263 8.080916 1.207477 6.951353 5.847083 2.487848 1.505420 7.974023 10.273696 0.000000 7.033877 7.294962 2.437800 11.345671 3.156990 10.280977 4.371423 5.478983 8.018218 9.370513 3.103615 1.513878 10.261656 0.000000 6.977637 6.425978 11.293329 1.452732 10.059826 2.688473 9.138049 7.884087 4.883030 3.702341 10.096276 12.433754 2.412272 12.428247 0.000000 2.914779 3.923751 2.509701 8.378506 3.208334 8.117417 1.114894 2.190489 5.319882 6.238343 2.153800 3.933340 7.573010 4.857972 9.739775 0.000000 2.973018 3.070918 2.638731 7.726989 3.118260 7.034938 1.116315 2.189391 4.281475 5.505238 2.143024 4.010526 6.706664 4.380158 9.013332 1.761955 0.000000 2.445277 3.229161 4.044432 6.212528 2.763883 5.761755 2.181561 1.109340 3.483162 4.418761 2.745518 5.123402 5.375826 5.405586 7.387612 3.118822 2.571862 0.000000 2.372407 4.050608 3.966415 7.005091 2.870136 7.044033 2.185212 1.113636 4.703202 5.304050 2.759213 5.068227 6.424385 5.805700 8.257299 2.575456 3.122647 1.768079 0.000000 4.053438 2.374898 7.210535 4.031518 6.672832 2.683477 5.306565 4.706539 1.115451 2.184378 6.331081 8.395007 2.702930 8.251586 5.067389 5.980024 4.712563 4.271421 5.641772 0.000000 3.226736 2.441888 6.389793 3.946316 5.401424 3.003304 4.414580 3.480703 1.108034 2.183367 5.285133 7.514032 2.801561 7.460539 5.039893 5.226837 4.141555 2.830547 4.266166 1.769704 0.000000 3.117357 3.022459 7.818259 2.469598 6.886546 3.238838 5.528936 4.294520 2.189822 1.115837 6.684968 9.093137 2.155849 9.373124 3.889162 5.970830 5.521536 4.135236 4.716727 3.121443 2.539678 0.000000 3.846525 2.867382 8.428655 2.693705 7.876807 3.081647 6.179495 5.258769 2.189871 1.115934 7.474060 9.771549 2.140908 9.974737 4.039436 6.531870 5.883742 5.184533 5.909334 2.607677 3.117578 1.763473 0.000000 6.634196 7.494649 2.094709 11.400292 2.531443 10.743532 4.035281 4.998512 8.349613 9.492774 2.624945 1.104468 10.504846 2.191423 12.554603 4.249950 4.568050 5.188710 4.915109 8.850664 7.781439 9.240774 10.096656 0.000000 7.008362 7.595201 1.991349 12.038032 3.737902 11.285310 4.307150 5.633957 8.708063 9.936972 3.246966 1.105500 11.054273 2.200023 13.263314 4.265918 4.530699 5.980656 5.787211 9.084181 8.325833 9.808984 10.386840 1.821265 0.000000 6.737629 6.992349 2.781601 10.682579 2.650879 9.578373 4.240637 5.098374 7.491883 8.828190 2.935928 2.169966 9.610506 1.100644 11.696735 4.938812 4.289997 4.826623 5.417863 7.736540 6.820687 8.825320 9.525506 2.505705 3.112674 0.000000 6.989969 6.968823 2.645702 11.219991 3.729582 10.035984 4.394109 5.608025 7.747121 9.165031 3.409089 2.172799 10.064762 1.097616 12.311764 4.869509 4.129922 5.542187 6.119832 7.857926 7.291332 9.284499 9.696863 3.104038 2.572519 1.769388 0.000000 8.112542 8.385819 3.396666 12.368926 4.041782 11.258427 5.440365 6.526256 9.071640 10.430659 4.120893 2.170042 11.281553 1.096496 13.418021 5.878018 5.472661 6.428929 6.783355 9.277117 8.481803 10.432601 11.053440 2.601497 2.561192 1.770614 1.772066 0.000000 7.365955 7.056124 11.857059 2.001270 10.569136 3.726115 9.657682 8.328457 5.637107 4.329130 10.629124 13.009752 3.256250 13.096318 1.095137 10.197133 9.631852 7.902227 8.580235 5.957204 5.786791 4.273614 4.593194 13.065065 13.835219 12.367057 13.038061 14.090530 0.000000 7.192876 6.658289 11.173095 2.098652 9.795949 2.561099 9.122306 7.863112 4.980903 4.043478 9.944604 12.224839 2.644060 12.123947 1.095066 9.824746 9.009047 7.232580 8.225888 5.125084 4.914941 4.241379 4.611061 12.313641 13.110719 11.324961 12.043601 13.071737 1.815894 0.000000 7.547185 6.741000 11.850180 2.083744 10.749112 2.819708 9.702009 8.540561 5.216513 4.084721 10.712310 13.015807 2.766391 12.957843 1.094084 10.288833 9.467740 8.060470 9.010167 5.196372 5.520244 4.493521 4.212896 13.213402 13.814299 12.256134 12.757651 13.953948 1.814939 1.801601 0.000000 1.0618700 0.1308606 0.1263250 -18.76457 -10.03114 -10.02878 -9.95630 -9.94891 -9.93394 -9.93326 -9.92136 -9.91985 -9.89101 -7.70730 -7.70663 -5.73178 -5.73111 -5.72450 -5.72382 -5.71502 -5.71433 -1.03433 -1.03065 -0.95205 -0.94877 -0.79352 -0.75244 -0.72162 -0.70046 -0.67244 -0.63878 -0.60318 -0.57594 -0.52707 -0.50625 -0.49610 -0.46532 -0.46277 -0.45282 -0.44605 -0.42334 -0.42194 -0.41821 -0.40689 -0.39968 -0.39019 -0.37646 -0.37348 -0.36567 -0.36176 -0.35349 -0.34735 -0.33291 -0.32638 -0.32121 -0.31501 -0.30495 -0.29359 -0.28385 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22.39343 22.48477 22.50521 22.54170 22.54629 22.61956 22.64706 22.65254 41.49582 41.51429 41.53811 41.54393 191.60296 191.64500 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 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AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271479 0.000000 5.239899 5.709493 0.000000 5.642942 5.244051 10.209108 0.000000 4.751319 5.418305 2.335885 8.934512 0.000000 5.535525 4.753680 9.109687 2.330324 7.651379 0.000000 2.854021 3.574479 2.394862 7.958145 2.476735 7.129670 0.000000 1.896427 3.210949 3.739185 6.735862 2.876831 6.048464 1.533107 0.000000 3.210200 1.895959 6.806234 3.754614 5.892719 2.869648 4.708569 3.913415 0.000000 3.577894 2.850958 8.011312 2.395573 7.018129 2.480514 5.754784 4.714878 1.532699 0.000000 4.238529 4.860229 1.395251 8.980809 1.253853 7.871110 1.521619 2.530438 5.722754 6.874575 0.000000 6.628883 7.049952 1.498297 11.367682 2.777120 10.085202 3.792293 4.982630 7.980148 9.239415 2.462729 0.000000 4.885521 4.236251 9.059837 1.396406 7.774838 1.252728 6.896654 5.758883 2.529743 1.520987 7.840759 10.171273 0.000000 7.275135 7.251946 2.492716 11.546076 3.354305 10.030051 4.496445 5.670480 8.034762 9.424171 3.226984 1.531017 10.260467 0.000000 6.998264 6.609485 11.368210 1.484345 9.911325 2.739386 9.189381 7.924865 4.967588 3.772856 10.094300 12.441010 2.439314 12.554189 0.000000 3.059892 4.037776 2.524965 8.546727 3.255590 7.951524 1.103883 2.194656 5.423435 6.334016 2.155833 3.992241 7.586312 4.917700 9.845070 0.000000 3.016254 2.967100 2.751637 7.766717 3.080342 6.843750 1.108864 2.171405 4.247640 5.451964 2.141095 4.124388 6.636669 4.501246 9.022222 1.771033 0.000000 2.481892 3.270067 4.113492 6.297001 2.712922 5.304006 2.192548 1.100706 3.463196 4.379508 2.768717 5.174472 5.209432 5.633692 7.370832 3.114830 2.559943 0.000000 2.410238 4.182937 4.037220 7.154219 3.026389 6.625564 2.199916 1.105125 4.767792 5.350712 2.862535 5.165908 6.304860 6.065763 8.287272 2.546958 3.105104 1.785013 0.000000 4.183202 2.413280 7.243043 4.100067 6.427815 2.918295 5.339874 4.764362 1.104724 2.199112 6.255676 8.347947 2.841368 8.209226 5.173338 6.091483 4.699842 4.252581 5.698492 0.000000 3.260022 2.478110 6.359331 4.099160 5.134980 2.794889 4.366816 3.455472 1.100647 2.194507 5.166300 7.421897 2.790559 7.471469 5.146707 5.223994 4.055147 2.751782 4.249707 1.784017 0.000000 2.989743 3.032905 7.813432 2.659448 6.787091 3.155361 5.471970 4.269023 2.177367 1.107572 6.639875 9.076460 2.145666 9.436249 4.054591 5.953480 5.366788 4.076898 4.723073 3.109286 2.559651 0.000000 4.022079 3.037728 8.584921 2.599277 7.828263 3.204128 6.315187 5.412766 2.190494 1.105276 7.548309 9.878898 2.150707 10.057086 4.019918 6.775656 5.912634 5.224150 6.084543 2.551289 3.114135 1.768695 0.000000 6.760096 7.413740 2.124698 11.359699 2.457368 10.065218 4.053731 4.978019 8.170057 9.357237 2.587449 1.104226 10.192349 2.189809 12.363459 4.330486 4.589956 5.089707 4.971315 8.616870 7.497409 9.122331 10.087034 0.000000 7.245055 7.734799 2.055701 12.232873 3.764365 11.048250 4.428055 5.710929 8.824715 10.056378 3.282984 1.101574 11.067070 2.197467 13.356576 4.370907 4.768028 6.049643 5.828992 9.204729 8.337432 9.855606 10.635576 1.810333 0.000000 6.924475 6.793870 2.804543 10.792389 2.891756 9.158731 4.312808 5.284203 7.351057 8.756848 3.049689 2.182391 9.479930 1.102875 11.728315 4.961265 4.266925 5.047953 5.744421 7.488912 6.710936 8.824255 9.449108 2.513022 3.110733 0.000000 7.345038 7.075499 2.723308 11.645015 4.029241 10.165366 4.617200 5.931647 8.004834 9.435328 3.619035 2.183555 10.350480 1.103627 12.708933 4.955424 4.396261 5.963201 6.462816 8.087357 7.573417 9.519759 9.965847 3.106752 2.552219 1.796421 0.000000 8.335262 8.341850 3.446510 12.528806 4.166919 10.939685 5.549344 6.677224 9.060500 10.454015 4.206046 2.169581 11.232538 1.105901 13.488636 5.938299 5.602428 6.604011 6.994158 9.210885 8.452986 10.468790 11.113694 2.555113 2.536727 1.788238 1.789769 0.000000 7.553865 7.297468 12.167873 2.059089 10.758656 3.803682 9.924191 8.626464 5.792418 4.452810 10.899470 13.288146 3.316532 13.472693 1.098721 10.502715 9.791841 8.162778 8.923344 6.051006 6.051152 4.592242 4.529684 13.206339 14.172909 12.678951 13.621373 14.424956 0.000000 7.064253 6.881785 11.205065 2.133680 9.570832 2.728500 9.101541 7.772404 5.173807 4.126854 9.881251 12.195723 2.733280 12.322994 1.102910 9.810279 9.029403 7.137437 8.045324 5.466376 5.117515 4.280120 4.621885 12.026787 13.143050 11.461999 12.569367 13.212245 1.816606 0.000000 7.569581 6.868240 11.716996 2.133864 10.290918 2.723307 9.608258 8.440959 5.149138 4.133257 10.475987 12.755278 2.733426 12.740571 1.102932 10.317075 9.332481 7.822119 8.908986 5.118153 5.374382 4.660821 4.292773 12.726513 13.693272 11.879880 12.845917 13.660300 1.816788 1.797359 0.000000 0.9533321 0.1318394 0.1261847 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 41402 LenC2= 6716 LenP2D= 20342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1448.21695457450 -1448.10753251219 0.109422062310 -1448.44580298671 -0.338270474514 -1448.30357240559 0.142230581117 -1448.55092186591 -0.247349460322 -1448.58578071498 -0.034858849066 -1448.58624658738 -0.000465872399 -1448.58629843071 -0.000051843334 -1448.58630537850 -0.000006947795 -1448.58642322536 -0.000117846857 -1448.58642318025 0.000000045116 -1448.58642327656 -0.000000096313 -1448.58642345210 -0.000000175545 -1448.58642346855 -0.000000016450 -1448.58642346938 -0.000000000823 -1448.58642346940 -0.000000000020 -1448.58642346941 -0.000000000014 -1448.58642347 17 1.444533998667e+03 -5.803757398892e+03 1.718318766717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21568756e-01 2.03075086e-01 -4.85433121e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 8 8 8 8 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 -0.009919053 0.006253657 -0.076630739 0.007757004 -0.045285341 0.061653558 0.000732992 -0.020919278 0.000249138 0.000862829 -0.006663676 -0.018139252 -0.008423651 0.069370616 -0.007185610 0.004096118 0.022879987 0.065567528 0.001427707 -0.006744577 0.001788399 0.015066389 0.022842996 0.004856155 -0.013085264 0.018906179 0.014193451 -0.001197960 -0.002841341 -0.007309915 0.003835784 -0.057662749 0.004854128 0.008088982 -0.005185658 -0.004505790 -0.001094779 -0.020386482 -0.055697771 -0.001027720 0.007429319 0.008064569 -0.004540803 0.001852231 -0.005188983 -0.001074891 0.006104226 0.002128584 -0.000510193 0.004075426 -0.003601168 -0.000017418 -0.003997180 -0.001234801 -0.002059736 -0.004818574 0.003349492 0.001622183 -0.001295940 -0.006773068 -0.000217133 -0.002782871 -0.001870491 -0.000955659 -0.000115700 0.006872530 0.002253222 0.004358402 0.003251568 0.002663873 0.001304087 0.001195492 0.004034372 0.006437125 0.001340345 -0.000857163 0.001691072 -0.001544134 0.000441683 -0.005139015 0.001439605 0.005830145 0.001677529 0.000280698 -0.006089901 0.003301516 0.000867263 -0.001628047 0.004916866 0.003118545 -0.006013912 0.000437149 0.004610673 0.076630739 0.018505829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.61958615157 -1448.61963287494 -0.000046723370 -1448.61963307001 -0.000000195073 -1448.61963304586 0.000000024153 -1448.61963321264 -0.000000166777 -1448.61963322125 -0.000000008617 -1448.61963322137 -0.000000000120 -1448.61963322140 -0.000000000030 -1448.61963322 8 1.443353982590e+03 -5.756122423399e+03 1.695376044768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74115 1.22719 0.97967 1.00731 1.08662 0.91333 1.80075 1.80254 1.78850 0.21087 0.21068 0.21366 0.72380 0.74598 0.54625 0.68852 0.71190 0.56692 0.74115 1.22719 0.97966 1.00732 1.08649 0.91364 1.80309 1.79967 1.78904 0.21052 0.21145 0.21323 0.75364 0.70394 0.55866 0.75236 0.68784 0.52726 1.13242 0.85926 0.95289 0.89662 0.98745 1.18662 1.23640 0.15894 0.39267 0.45961 1.13242 0.85927 0.95392 0.88942 1.00952 1.18160 1.22031 0.18753 0.39687 0.43144 1.13254 0.85916 0.97589 0.85726 1.28963 1.05310 1.03353 0.45077 0.21422 0.38564 1.13254 0.85916 0.97712 0.85694 1.26678 1.07190 1.03580 0.44184 0.29263 0.31054 1.17423 0.81418 0.72675 0.62781 0.85520 0.89986 0.93645 0.06043 0.15697 0.17432 1.17436 0.81423 0.71802 0.78474 0.82032 0.86605 0.94469 0.12474 0.15084 0.28864 1.17435 0.81423 0.71788 0.78521 0.83818 0.88016 0.91340 0.13316 0.20555 0.22160 1.17423 0.81419 0.72721 0.62307 0.85843 0.90390 0.92920 0.05905 0.16414 0.16322 1.17469 0.81399 0.80969 0.24293 0.83146 0.86994 0.72168 0.04298 0.06362 0.16195 1.17445 0.81420 0.75120 0.60589 0.76529 0.89789 0.90896 0.10717 0.15056 0.08777 1.17469 0.81400 0.80991 0.24381 0.81376 0.83926 0.76887 0.05555 0.10227 0.12198 1.17423 0.81441 0.72798 0.67413 0.93173 0.93265 0.85412 0.22624 0.22240 0.10501 1.17437 0.81434 0.75181 0.67283 0.80830 0.84883 0.97162 0.13431 0.13346 0.19484 0.50495 0.23478 0.50073 0.23183 0.50727 0.20183 0.50618 0.21473 0.50575 0.21162 0.50778 0.20518 0.50112 0.22838 0.50401 0.23418 0.51031 0.25537 0.51595 0.25960 0.50844 0.24249 0.50848 0.26285 0.50693 0.27469 0.51287 0.25171 0.50985 0.24725 0.50987 0.24788 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 S S O O O O 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 0.034358 0.033840 -0.262881 -0.262297 -0.251726 -0.245236 -0.426204 -0.686622 -0.683725 -0.416639 0.267067 -0.263381 0.255906 -0.662894 -0.504699 0.260268 0.267440 0.290900 0.279089 0.282628 0.287045 0.270491 0.261813 0.234325 0.224451 0.249069 0.228670 0.218379 0.235414 0.242901 0.242249 0.00000 8.55755089e-02 -4.60571376e-03 -1.07015561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2175 -0.0117 -0.0272 0.2195 -71.0099 -114.4398 -104.9523 -2.6945 2.8627 -4.9093 25.7908 -17.6391 -8.1516 -2.6945 2.8627 -4.9093 -20.8462 99.7037 41.2471 -16.1200 69.1961 26.5564 16.2657 29.3158 16.5661 19.2387 -7000.3625 -940.7349 -729.7136 -152.6684 179.1702 -24.4376 -124.5918 78.2410 -135.3630 -1705.0017 -1670.9664 -284.7142 -81.7404 53.7922 24.1633 0 -1448.6196332 8.296E-9 6.945E-6 19.1747999,-13.1142549,-6.060545,-2.0032671,2.1283766,-3.6499286 C01 [X(C9H16O4S2)] 0.0855755 -0.0046057 -0.0107016 @ -0.000008611 0.000000031 0.000008478 0.000002682 0.000003584 -0.000022854 -0.000017716 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0.000000382 0.000001288 0.000009442 0.000000557 -0.000004677 0.000006190 236.22389999999984 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000262793 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.22389999999984 0 1 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10723.inp" -scrdir="/scratch/" chk=000262793-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262793 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 32 16 16 16 16 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 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000043 0.094949 0.031044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.7727655279 198 448 198 67 67 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 31 31 31 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 0 236.22389999999984 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271479 0.000000 5.239900 5.709493 0.000000 5.642941 5.244050 10.209108 0.000000 4.751319 5.418306 2.335886 8.934512 0.000000 5.535525 4.753680 9.109687 2.330323 7.651379 0.000000 2.854021 3.574480 2.394862 7.958145 2.476735 7.129670 0.000000 1.896427 3.210949 3.739185 6.735862 2.876831 6.048464 1.533107 0.000000 3.210200 1.895959 6.806233 3.754615 5.892719 2.869649 4.708569 3.913415 0.000000 3.577894 2.850958 8.011312 2.395573 7.018129 2.480514 5.754784 4.714878 1.532700 0.000000 4.238529 4.860229 1.395251 8.980809 1.253854 7.871111 1.521619 2.530437 5.722754 6.874574 0.000000 6.628883 7.049952 1.498296 11.367681 2.777120 10.085202 3.792292 4.982629 7.980147 9.239415 2.462729 0.000000 4.885520 4.236250 9.059837 1.396405 7.774837 1.252728 6.896654 5.758883 2.529744 1.520987 7.840759 10.171273 0.000000 7.275134 7.251946 2.492715 11.546075 3.354305 10.030051 4.496445 5.670479 8.034762 9.424171 3.226983 1.531017 10.260467 0.000000 6.998263 6.609485 11.368210 1.484345 9.911325 2.739386 9.189381 7.924865 4.967589 3.772856 10.094300 12.441009 2.439314 12.554189 0.000000 3.059892 4.037776 2.524966 8.546726 3.255591 7.951524 1.103884 2.194655 5.423434 6.334016 2.155834 3.992241 7.586312 4.917700 9.845069 0.000000 3.016254 2.967101 2.751637 7.766717 3.080342 6.843750 1.108864 2.171405 4.247640 5.451964 2.141095 4.124387 6.636669 4.501245 9.022222 1.771034 0.000000 2.481891 3.270067 4.113492 6.297001 2.712922 5.304006 2.192549 1.100705 3.463195 4.379507 2.768718 5.174472 5.209431 5.633692 7.370832 3.114830 2.559943 0.000000 2.410238 4.182938 4.037220 7.154219 3.026389 6.625565 2.199916 1.105126 4.767793 5.350713 2.862535 5.165907 6.304860 6.065763 8.287273 2.546958 3.105104 1.785013 0.000000 4.183203 2.413280 7.243044 4.100067 6.427816 2.918295 5.339875 4.764363 1.104724 2.199112 6.255676 8.347947 2.841368 8.209227 5.173338 6.091484 4.699843 4.252581 5.698493 0.000000 3.260022 2.478110 6.359331 4.099160 5.134980 2.794889 4.366816 3.455472 1.100647 2.194507 5.166300 7.421897 2.790559 7.471469 5.146707 5.223994 4.055147 2.751782 4.249708 1.784017 0.000000 2.989743 3.032905 7.813432 2.659448 6.787090 3.155361 5.471969 4.269023 2.177367 1.107572 6.639874 9.076459 2.145666 9.436248 4.054591 5.953479 5.366788 4.076897 4.723073 3.109286 2.559651 0.000000 4.022079 3.037727 8.584922 2.599277 7.828263 3.204127 6.315187 5.412766 2.190494 1.105276 7.548309 9.878897 2.150707 10.057086 4.019918 6.775656 5.912635 5.224150 6.084544 2.551288 3.114135 1.768695 0.000000 6.760096 7.413741 2.124699 11.359699 2.457368 10.065218 4.053730 4.978019 8.170057 9.357237 2.587449 1.104226 10.192349 2.189810 12.363459 4.330487 4.589956 5.089708 4.971315 8.616871 7.497409 9.122330 10.087035 0.000000 7.245055 7.734800 2.055701 12.232872 3.764365 11.048250 4.428054 5.710929 8.824714 10.056378 3.282983 1.101574 11.067070 2.197467 13.356576 4.370908 4.768027 6.049644 5.828992 9.204729 8.337431 9.855606 10.635576 1.810333 0.000000 6.924476 6.793871 2.804543 10.792389 2.891756 9.158732 4.312808 5.284203 7.351057 8.756849 3.049690 2.182391 9.479931 1.102875 11.728316 4.961266 4.266925 5.047954 5.744421 7.488913 6.710936 8.824255 9.449108 2.513022 3.110733 0.000000 7.345038 7.075500 2.723308 11.645014 4.029241 10.165366 4.617199 5.931646 8.004833 9.435328 3.619034 2.183555 10.350480 1.103627 12.708933 4.955425 4.396260 5.963202 6.462816 8.087357 7.573416 9.519758 9.965847 3.106752 2.552219 1.796421 0.000000 8.335262 8.341850 3.446510 12.528806 4.166919 10.939685 5.549343 6.677224 9.060499 10.454015 4.206046 2.169582 11.232538 1.105902 13.488636 5.938300 5.602428 6.604012 6.994158 9.210885 8.452986 10.468789 11.113694 2.555113 2.536728 1.788238 1.789769 0.000000 7.553865 7.297468 12.167874 2.059090 10.758656 3.803681 9.924191 8.626465 5.792419 4.452810 10.899470 13.288146 3.316533 13.472693 1.098721 10.502715 9.791842 8.162778 8.923345 6.051006 6.051152 4.592242 4.529685 13.206339 14.172909 12.678952 13.621373 14.424956 0.000000 7.064253 6.881785 11.205065 2.133680 9.570832 2.728500 9.101541 7.772404 5.173808 4.126854 9.881251 12.195723 2.733280 12.322994 1.102910 9.810279 9.029403 7.137437 8.045325 5.466376 5.117516 4.280120 4.621885 12.026788 13.143050 11.461999 12.569367 13.212245 1.816606 0.000000 7.569580 6.868239 11.716996 2.133864 10.290918 2.723306 9.608258 8.440959 5.149138 4.133257 10.475987 12.755277 2.733426 12.740570 1.102932 10.317075 9.332481 7.822119 8.908986 5.118153 5.374381 4.660821 4.292773 12.726513 13.693271 11.879879 12.845917 13.660300 1.816787 1.797358 0.000000 C9H16O4S2 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 0 236.22389999999984 AuxInfo=1/0/N:14,15,12,10,7,9,8,13,11,6,5,4,3,2,1/CRV:8.3,9.3,10.1,11.1/rA:31SSOOO1O1CCCCC3CC3CCHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1s7;s2;s9;s3s5s7;s3;s4s6s10;s12;s4;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9533321 0.1318394 0.1261847 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= 8515 NPrTT= 41402 LenC2= 6716 LenP2D= 20342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1448.24079797011 -1447.52783340882 0.712964561285 -1448.33713012135 -0.809296712529 -1448.44242417963 -0.105294058282 -1448.55178324983 -0.109359070199 -1448.61229322219 -0.060509972360 -1448.61826414893 -0.005970926741 -1448.61933934331 -0.001075194381 -1448.61952114805 -0.000181804739 -1448.61954248473 -0.000021336677 -1448.61954556022 -0.000003075494 -1448.61962649484 -0.000080934618 -1448.61962500127 0.000001493571 -1448.61962690256 -0.000001901289 -1448.61962689176 0.000000010802 -1448.61962694328 -0.000000051519 -1448.61962694430 -0.000000001019 -1448.61962694433 -0.000000000031 -1448.61962694435 -0.000000000024 -1448.61962694433 0.000000000022 -1448.61962694 20 1.443354118544e+03 -5.756122868181e+03 1.695376357165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024107. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.14D-15 1.04D-09 XBig12= 2.08D+02 8.45D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.14D-15 1.04D-09 XBig12= 1.35D+02 3.44D+00. 93 vectors produced by pass 2 Test12= 9.14D-15 1.04D-09 XBig12= 7.57D-01 6.38D-02. 93 vectors produced by pass 3 Test12= 9.14D-15 1.04D-09 XBig12= 4.05D-04 1.42D-03. 61 vectors produced by pass 4 Test12= 9.14D-15 1.04D-09 XBig12= 2.43D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 9.14D-15 1.04D-09 XBig12= 1.62D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.04D-09 XBig12= 3.35D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.38D-15 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.659 -2.516 127.013 -3.207 3.302 124.956 257.462 -6.812 251.255 -12.976 9.463 256.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1222.900S Wed Mar 7 05:08:55 2018 -88.10855 -88.10829 -18.81184 -18.80687 -18.76696 -18.76417 -10.03490 -10.03293 -9.95880 -9.95407 -9.93925 -9.93882 -9.92398 -9.92218 -9.89637 -7.70749 -7.70722 -5.73208 -5.73184 -5.72644 -5.72616 -5.71564 -5.71535 -1.01303 -1.00859 -0.93561 -0.93225 -0.75866 -0.74096 -0.70834 -0.69004 -0.66335 -0.63460 -0.59588 -0.56966 -0.53555 -0.50582 -0.49726 -0.45694 -0.45514 -0.44718 -0.44152 -0.41981 -0.41737 -0.41454 -0.40237 -0.39520 -0.38151 -0.37204 -0.36353 -0.36095 -0.35793 -0.34535 -0.33976 -0.33223 -0.32284 -0.32181 -0.31355 -0.30585 -0.29498 -0.28390 -0.26232 -0.25881 -0.23562 -0.23368 -0.21442 -0.21203 -0.10232 -0.05084 -0.04864 0.00215 0.00487 0.04039 0.05221 0.07413 0.08919 0.09265 0.10104 0.10705 0.11170 0.11834 0.14261 0.14504 0.15038 0.15758 0.15857 0.16190 0.16624 0.16757 0.17649 0.18467 0.19073 0.19629 0.19922 0.20216 0.21402 0.21706 0.22487 0.23784 0.24376 0.25190 0.25488 0.26183 0.26722 0.27031 0.27220 0.28020 0.29017 0.30294 0.31068 0.31547 0.33750 0.35662 0.37379 0.37774 0.38590 0.39356 0.39685 0.41618 0.42839 0.44467 0.45142 0.45471 0.49058 0.49932 0.50351 0.51285 0.52422 0.57177 0.58426 0.61856 0.63151 0.64705 0.65116 0.66582 0.68636 0.69022 0.71542 0.73119 0.77448 0.79652 0.80633 0.81690 0.82450 0.83479 0.85510 0.86706 0.87811 0.90900 0.91643 0.92110 0.93015 0.95685 1.00168 1.02915 1.03315 1.03502 1.04303 1.05690 1.07771 1.08300 1.09305 1.10335 1.12589 1.13355 1.15866 1.19792 1.20560 1.26276 1.35311 1.36567 1.63170 1.65483 1.68874 1.70605 5.08371 5.12794 5.12845 5.16894 5.18542 5.20365 7.34656 7.36549 22.37351 22.37781 22.48260 22.49751 22.53779 22.54060 22.60983 22.64009 22.64147 41.49288 41.50235 41.52768 41.53507 191.57773 191.58538 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 S S O O O O 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 0.034320 0.033884 -0.262944 -0.262263 -0.251791 -0.245169 -0.426193 -0.686663 -0.683886 -0.416469 0.267272 -0.263411 0.255765 -0.662934 -0.504686 0.260255 0.267424 0.290927 0.279110 0.282663 0.287069 0.270453 0.261780 0.234317 0.224455 0.249067 0.228690 0.218392 0.235411 0.242902 0.242251 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 S S O O O O C C C C C C C C C 0.034320 0.033884 -0.262944 -0.262263 -0.251791 -0.245169 0.101487 -0.116625 -0.114154 0.115763 0.267272 0.195360 0.255765 0.033215 0.215879 0.00000 8.59501823e-02 -8.65286657e-03 -4.62913903e-03 1.97658928e+02 -2.51556061e+00 1.27013460e+02 -3.20699807e+00 3.30182897e+00 1.24955509e+02 -6.7353 -4.2755 -0.4654 -0.0019 0.0011 0.0012 7.6493 13.7246 17.7738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1311 13.5546 17.5962 27.2249 42.5574 68.0240 69.1211 74.3296 96.8917 110.8152 122.2643 131.8466 150.1599 175.5745 207.7533 219.2715 277.5492 279.1401 290.7569 301.7277 361.7268 405.0911 418.2688 448.2672 553.7559 559.9945 624.5101 626.1024 688.3919 693.6143 755.7219 757.6293 793.7100 818.5217 846.7484 895.4538 946.6989 976.0274 981.0054 1010.5548 1072.7993 1076.8537 1094.4542 1113.7827 1121.9947 1133.8317 1143.9627 1149.3666 1149.9892 1156.3366 1236.1569 1246.0284 1264.6834 1266.6248 1277.8069 1328.2621 1335.7446 1357.9493 1389.1517 1423.6492 1430.9716 1431.1816 1441.7297 1442.8157 1453.6056 1457.7091 1462.6274 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