Gaussian 09 GINC-KIMIK2079 CBGUSER 000258507 EM64L-G09RevD.01 22-Feb-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 368.38479999999987 0 1 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10899.inp" -scrdir="/scratch/" chk=000258507.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 000258507 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 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 5 7 8 11 6 9 10 12 11 19 12 20 17 18 13 14 15 23 16 24 19 25 20 26 21 27 28 22 29 30 31 32 22 1.7058 1.4377 1.4581 1.6795 1.7058 1.4377 1.4581 1.6795 1.7182 1.7079 1.7182 1.7079 1.4313 1.4313 1.3823 1.3823 1.4244 1.0868 1.4244 1.0868 1.3781 1.081 1.3781 1.081 1.4457 1.1136 1.1161 1.4457 1.1136 1.1161 1.0796 1.0796 1.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 11 12 1 2 1 1 3 2 2 4 11 11 15 12 12 16 13 13 19 14 14 20 5 5 5 21 21 27 6 6 6 22 22 29 3 3 15 4 4 16 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 7 8 11 8 11 11 9 10 12 10 12 12 19 20 17 18 3 13 13 4 14 14 15 23 23 16 24 24 19 25 25 20 26 26 21 27 28 27 28 28 22 29 30 29 30 30 15 31 31 16 32 32 103.7535 105.2823 102.5333 119.2639 111.8742 112.068 103.7544 105.2817 102.5317 119.2636 111.8741 112.0694 93.5758 93.576 118.8522 118.8527 124.8795 125.2063 109.9141 124.8823 125.2039 109.9138 113.1846 124.2001 122.6146 113.1849 124.1996 122.6147 112.55 122.7531 124.6969 112.5496 122.7536 124.6968 111.3514 109.9338 102.2707 111.4564 111.7982 109.6622 111.3495 109.9347 102.2725 111.4556 111.7984 109.6623 110.7753 122.3297 126.895 110.7757 122.3309 126.8934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 17 18 17 18 21 22 21 22 22 21 22 21 3 3 3 3 -1 -1 -2 -2 179.315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.525 179.7703 180.5461 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 7 8 11 5 5 7 7 8 8 9 10 12 6 6 9 9 10 10 19 19 11 11 20 20 12 12 1 1 1 2 2 2 1 1 3 3 2 2 4 4 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 5 5 5 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 11 11 11 11 11 11 6 6 6 12 12 12 12 12 12 11 11 19 19 12 12 20 20 17 17 17 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 3 13 3 13 3 13 18 18 18 4 14 4 14 4 14 1 13 15 31 2 14 16 32 21 27 28 22 29 30 15 23 15 23 16 24 16 24 19 25 19 25 20 26 20 26 3 31 3 31 4 32 4 32 6 29 30 6 29 30 6 29 30 -123.9981 2.059 119.4286 -93.1677 86.9387 156.2414 -23.6522 19.2577 -160.636 -123.9948 2.0619 119.4321 -93.1671 86.941 156.2418 -23.6502 19.2572 -160.6348 -179.8113 0.0962 -0.1024 179.8781 -179.8122 0.094 -0.102 179.8795 -74.0063 50.0185 166.4524 -74.0118 50.0112 166.4466 179.8409 0.1511 -0.0663 -179.7561 179.843 0.1499 -0.0627 -179.7559 -0.0092 -179.9823 179.6861 -0.2869 -0.0127 -179.9841 179.686 -0.2854 0.0812 -179.8981 -179.9464 0.0743 0.0829 -179.8976 -179.9463 0.0732 101.576 -21.1214 -144.6153 -21.1221 -143.8195 92.6866 -144.6158 92.6868 -30.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 14196 NPrTT= 69866 LenC2= 12065 LenP2D= 35739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.31D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00482 0.00618 0.01299 0.01500 0.01871 0.01901 0.01926 0.01975 0.01989 0.02037 0.02044 0.02089 0.02119 0.02143 0.02204 0.02207 0.03675 0.03764 0.03893 0.04151 0.04901 0.05656 0.06464 0.06788 0.10502 0.11206 0.11502 0.11523 0.12056 0.12643 0.13084 0.14111 0.14518 0.15547 0.15882 0.15981 0.16000 0.16000 0.16013 0.16318 0.16487 0.17702 0.19465 0.20561 0.21486 0.22115 0.22230 0.22725 0.23458 0.23840 0.24328 0.25012 0.25255 0.26692 0.26757 0.31317 0.31971 0.32204 0.32236 0.32841 0.33063 0.33504 0.33985 0.34642 0.35186 0.35197 0.35249 0.35879 0.35906 0.36043 0.36119 0.38461 0.38675 0.38870 0.39704 0.40709 0.41062 0.41619 0.45635 0.45791 0.48332 0.48766 0.50415 0.69777 0.92345 0.95166 1.01547 1.03012 1.13744 RFO step: Lambda=-1.31139803D-06. 1 2 3 0.00244280 0.00001870 0.00000000 0.00000408 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.59533 3.05025 3.07634 3.45376 3.59532 3.05019 3.07651 3.45368 3.38502 3.38716 3.38549 3.38722 2.80546 2.80558 2.61633 2.61627 2.72126 2.06359 2.72124 2.06359 2.62544 2.06343 2.62540 2.06342 2.77261 2.09660 2.08994 2.77252 2.09673 2.08991 2.05804 2.05805 2.33261 1.85324 1.86144 1.77952 2.12345 1.88529 1.92845 1.85403 1.86158 1.77835 2.12291 1.88532 1.92906 1.54041 1.54036 1.98132 1.98156 2.12772 2.16138 1.99382 2.12800 2.16122 1.99368 1.94264 2.15329 2.18723 1.94279 2.15325 2.18712 1.97948 2.15292 2.15078 1.97945 2.15286 2.15087 1.97785 1.91767 1.80021 1.92234 1.94707 1.89404 1.97705 1.91739 1.80078 1.92214 1.94760 1.89430 1.96836 2.06036 2.25444 1.96844 2.06043 2.25428 3.14476 3.13268 3.13026 3.13343 -2.33738 -0.04930 1.97361 -1.33061 1.78466 3.00441 -0.16351 0.64285 -2.52507 -2.33534 -0.04732 1.97581 -1.32767 1.78692 3.00696 -0.16163 0.64560 -2.52299 3.12707 0.00946 -0.00451 3.13021 3.12597 0.00897 -0.00385 3.13030 -1.63636 0.52230 2.53900 -1.64044 0.51717 2.53433 -3.12893 0.01976 -0.01184 3.13684 -3.12810 0.02032 -0.01164 3.13679 0.00825 -3.13201 -3.14060 0.00231 0.00857 -3.13218 -3.14002 0.00242 -0.00112 -3.13489 3.13915 0.00538 -0.00181 -3.13493 3.13894 0.00582 2.28266 0.13002 -1.97403 0.12872 -2.02392 2.15522 -1.97471 2.15583 0.05179 0.00007 -0.00024 -0.00011 -0.00020 0.00005 -0.00022 -0.00015 -0.00020 0.00014 0.00000 0.00006 -0.00002 0.00017 0.00019 0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00007 -0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00002 0.00030 0.00006 0.00000 -0.00013 0.00003 -0.00005 0.00006 0.00003 -0.00004 -0.00005 0.00006 -0.00007 0.00004 0.00001 0.00002 -0.00016 -0.00023 0.00012 -0.00003 -0.00009 0.00008 -0.00002 -0.00006 0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00020 0.00010 0.00007 -0.00001 0.00007 -0.00002 -0.00012 0.00008 0.00005 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00004 -0.00002 0.00007 -0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00004 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00004 -0.00001 -0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00003 -0.00005 0.00000 0.00006 0.00004 -0.00005 0.00001 -0.00001 0.00006 -0.00007 -0.00039 -0.00079 0.00017 -0.00007 -0.00037 -0.00065 0.00007 -0.00021 -0.00001 -0.00026 -0.00019 -0.00017 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00025 0.00036 -0.00014 0.00033 0.00028 -0.00011 -0.00005 -0.00005 0.00028 0.00098 -0.00012 -0.00144 0.00004 -0.00016 0.00044 0.00054 -0.00034 -0.00075 0.00009 -0.00030 0.00059 0.00018 0.00020 -0.00010 -0.00015 -0.00021 0.00044 -0.00027 0.00007 0.00016 -0.00025 0.00017 0.00006 -0.00023 0.00014 0.00002 -0.00016 -0.00002 -0.00006 0.00007 -0.00002 -0.00004 0.00006 -0.00079 0.00000 0.00099 -0.00113 0.00100 0.00010 -0.00015 -0.00007 0.00101 -0.00115 0.00062 -0.00013 -0.00007 0.00026 -0.00019 -0.00007 0.00020 -0.00013 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0.00055 -0.00035 0.00074 -0.00016 -0.00025 -0.00012 -0.00032 -0.00019 -0.00108 -0.00048 -0.00018 0.00042 0.00077 -0.00007 0.00064 -0.00020 -0.00068 0.00160 0.00120 0.00248 0.00476 0.00436 0.00133 0.00361 0.00321 3.59558 3.04998 3.07593 3.45273 3.59563 3.04994 3.07608 3.45275 3.38545 3.38695 3.38566 3.38696 2.80576 2.80577 2.61636 2.61636 2.72115 2.06359 2.72114 2.06360 2.62540 2.06341 2.62538 2.06340 2.77277 2.09696 2.08976 2.77275 2.09703 2.08973 2.05799 2.05800 2.33287 1.85437 1.86123 1.77779 2.12347 1.88507 1.92912 1.85476 1.86124 1.77725 2.12317 1.88496 1.92962 1.54056 1.54051 1.98098 1.98091 2.12789 2.16159 1.99343 2.12826 2.16126 1.99338 1.94291 2.15320 2.18706 1.94295 2.15315 2.18706 1.97948 2.15282 2.15088 1.97945 2.15280 2.15093 1.97640 1.91776 1.80151 1.92139 1.94809 1.89422 1.97609 1.91765 1.80171 1.92139 1.94825 1.89429 1.96834 2.06051 2.25431 1.96841 2.06051 2.25424 3.14223 3.13130 3.12976 3.13447 -2.33434 -0.04564 1.97719 -1.33094 1.78375 3.00365 -0.16485 0.64169 -2.52681 -2.33294 -0.04435 1.97879 -1.32824 1.78623 3.00619 -0.16252 0.64432 -2.52440 3.12586 0.00877 -0.00353 3.13067 3.12653 0.00964 -0.00465 3.13023 -1.64265 0.51380 2.53140 -1.64432 0.51182 2.52956 -3.12817 0.02034 -0.01162 3.13689 -3.12838 0.02012 -0.01202 3.13648 0.00880 -3.13236 -3.13987 0.00216 0.00832 -3.13230 -3.14034 0.00222 -0.00219 -3.13537 3.13897 0.00580 -0.00104 -3.13500 3.13958 0.00562 2.28198 0.13162 -1.97283 0.13120 -2.01916 2.15958 -1.97338 2.15945 0.05500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000070 0.009015 0.002434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952388e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 5 7 8 11 6 9 10 12 11 19 12 20 17 18 13 14 15 23 16 24 19 25 20 26 21 27 28 22 29 30 31 32 22 1.9026 1.6141 1.6279 1.8277 1.9026 1.6141 1.628 1.8276 1.7913 1.7924 1.7915 1.7924 1.4846 1.4847 1.3845 1.3845 1.44 1.092 1.44 1.092 1.3893 1.0919 1.3893 1.0919 1.4672 1.1095 1.106 1.4672 1.1095 1.1059 1.0891 1.0891 1.2344 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003 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 5 5 5 7 7 8 6 6 6 9 9 10 11 12 1 2 1 1 3 2 2 4 11 11 15 12 12 16 13 13 19 14 14 20 5 5 5 21 21 27 6 6 6 22 22 29 3 3 15 4 4 16 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 7 8 11 8 11 11 9 10 12 10 12 12 19 20 17 18 3 13 13 4 14 14 15 23 23 16 24 24 19 25 25 20 26 26 21 27 28 27 28 28 22 29 30 29 30 30 15 31 31 16 32 32 106.183 106.6526 101.9588 121.6649 108.0192 110.4921 106.2281 106.6605 101.8921 121.634 108.0209 110.5271 88.2591 88.2559 113.521 113.5351 121.9094 123.8377 114.2375 121.9257 123.8289 114.2293 111.3051 123.3747 125.3189 111.3137 123.3723 125.3127 113.416 123.3531 123.2309 113.4143 123.3501 123.2356 113.3223 109.8745 103.1443 110.1417 111.5587 108.5208 113.2764 109.8582 103.1768 110.1304 111.5893 108.5356 112.7785 118.0501 129.17 112.7832 118.0542 129.1609 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A53 A54 A55 17 18 17 21 22 21 22 21 22 3 3 3 -1 -1 -2 180.1817 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.4893 179.3507 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 7 8 11 5 5 7 7 8 8 9 10 12 6 6 9 9 10 10 19 19 11 11 20 20 12 12 1 1 1 2 2 2 1 1 3 3 2 2 4 4 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 5 5 5 27 27 27 28 28 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 11 11 11 11 11 11 6 6 6 12 12 12 12 12 12 11 11 19 19 12 12 20 20 17 17 17 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 17 17 17 3 13 3 13 3 13 18 18 18 4 14 4 14 4 14 1 13 15 31 2 14 16 32 21 27 28 22 29 30 15 23 15 23 16 24 16 24 19 25 19 25 20 26 20 26 3 31 3 31 4 32 4 32 6 29 30 6 29 30 6 29 -133.9219 -2.8246 113.0793 -76.2382 102.2533 172.1399 -9.3686 36.8328 -144.6758 -133.8051 -2.7112 113.2055 -76.07 102.3831 172.2863 -9.2606 36.9904 -144.5565 179.168 0.5421 -0.2585 179.3478 179.1048 0.5139 -0.2206 179.3528 -93.7563 29.9256 145.4737 -93.99 29.6315 145.2063 -179.2743 1.1323 -0.6786 179.728 -179.2272 1.1643 -0.6668 179.7247 0.4728 -179.4512 -179.9434 0.1326 0.4909 -179.4607 -179.9098 0.1386 -0.0641 -179.6159 179.8601 0.3082 -0.1037 -179.6182 179.848 0.3335 130.7866 7.4496 -113.1035 7.375 -115.962 123.485 -113.1428 123.5202 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 368.38479999999987 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191491 0.000000 3.012258 3.775106 0.000000 3.775101 3.012293 4.249563 0.000000 1.705779 5.615332 3.770095 4.575425 0.000000 5.615252 1.705774 4.575360 3.770086 5.521151 0.000000 1.437739 6.545862 4.175565 4.766077 2.478487 7.019117 0.000000 1.458139 4.247078 3.243499 2.345727 2.519329 4.760862 2.498573 0.000000 6.545883 1.437739 4.766140 4.175585 7.019211 2.478498 7.879717 5.614964 0.000000 4.247148 1.458138 2.345752 3.243593 4.761013 2.519312 5.615020 3.635268 2.498568 0.000000 1.679536 4.989916 1.718231 4.468572 2.640822 5.597774 2.585972 2.605229 6.179245 3.711783 0.000000 4.989876 1.679533 4.468544 1.718231 5.597801 2.640785 6.179168 3.711698 2.585969 2.605248 5.258230 0.000000 2.721830 6.199390 2.545762 5.815707 3.456959 6.813823 3.060697 3.889423 7.287757 4.829708 1.382263 6.582642 0.000000 6.199363 2.721800 5.815687 2.545759 6.813853 3.456913 7.287689 4.829651 3.060639 3.889421 6.582651 1.382266 7.905880 0.000000 3.958199 6.300204 2.546758 6.511683 4.615821 7.004376 4.454284 4.914603 7.177006 4.850361 2.343052 6.971554 1.424409 8.300855 0.000000 6.300205 3.958182 6.511692 2.546757 7.004408 4.615753 7.176959 4.850353 4.454236 4.914638 6.971592 2.343053 8.300889 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22755 0.97515 1.00582 1.16583 0.33735 1.80105 1.79763 1.80042 0.20686 0.20900 0.20786 0.76764 0.71690 0.75730 0.21414 0.45347 0.39818 0.74092 1.22755 0.97515 1.00582 1.16583 0.33735 1.80104 1.79763 1.80042 0.20686 0.20900 0.20786 0.76761 0.71694 0.75730 0.21419 0.45344 0.39816 0.74114 1.22718 0.97967 1.00490 1.12222 0.82931 1.80078 1.80351 1.79084 0.20900 0.20940 0.21117 0.74879 0.77260 0.61392 0.48473 0.72737 0.24979 0.74114 1.22718 0.97967 1.00490 1.12222 0.82932 1.80078 1.80350 1.79084 0.20900 0.20940 0.21117 0.74880 0.77252 0.61400 0.48483 0.72703 0.25002 1.13244 0.85924 0.94592 0.92588 1.13145 0.95694 1.32807 0.37598 0.24408 0.50914 1.13244 0.85924 0.94592 0.92588 1.13168 0.95668 1.32811 0.37631 0.24370 0.50918 1.13255 0.85899 0.96412 1.00953 1.10669 1.18751 1.11381 0.34972 0.41696 0.36117 1.13260 0.85890 0.95831 1.03985 0.96632 1.20871 1.23029 0.23780 0.45858 0.47331 1.13255 0.85899 0.96412 1.00953 1.10685 1.18746 1.11371 0.34985 0.41691 0.36109 1.13260 0.85890 0.95831 1.03985 0.96619 1.20886 1.23026 0.23767 0.45873 0.47329 1.17405 0.81403 0.74996 0.63046 0.93659 0.94540 0.87134 0.06911 0.29105 -0.01491 1.17405 0.81403 0.74996 0.63046 0.93658 0.94537 0.87138 0.06919 0.29078 -0.01473 1.17440 0.81413 0.76028 0.48605 0.92771 0.77150 0.91437 0.06344 0.18344 0.04502 1.17440 0.81413 0.76028 0.48605 0.92767 0.77160 0.91432 0.06361 0.18320 0.04510 1.17437 0.81422 0.76000 0.44708 0.93154 0.80527 0.89554 0.06459 0.22334 0.01958 1.17437 0.81422 0.76000 0.44708 0.93145 0.80541 0.89549 0.06458 0.22328 0.01965 1.17432 0.81423 0.74784 0.64024 0.81775 0.88006 0.93779 0.10849 0.13250 0.13411 1.17432 0.81423 0.74784 0.64025 0.81826 0.87948 0.93786 0.10882 0.13212 0.13416 1.17435 0.81415 0.76725 0.60321 0.89488 0.81379 0.94106 0.04495 0.27936 0.17058 1.17435 0.81415 0.76725 0.60321 0.89490 0.81383 0.94101 0.04510 0.27916 0.17064 1.17447 0.81383 0.74934 0.29187 0.87659 0.81148 0.89077 0.07516 0.18637 0.06372 1.17447 0.81383 0.74934 0.29186 0.87649 0.81161 0.89074 0.07507 0.18649 0.06369 0.50957 0.19958 0.50957 0.19958 0.51495 0.22402 0.51495 0.22402 0.50280 0.24167 0.49927 0.24649 0.50280 0.24167 0.49927 0.24648 0.50771 0.20221 0.50770 0.20221 0.0008 -0.9124 0.0003 0.9124 -154.0562 -149.5007 -148.2671 0.0075 28.0548 0.0280 -3.4482 1.1073 2.3409 0.0075 28.0548 0.0280 -0.0358 -199.4324 0.0299 0.1780 -18.4479 -0.1015 -0.0187 -51.5742 0.1363 54.8492 -5405.9389 -1688.3882 -2360.8856 -1.5530 302.4530 -2.0808 -0.2351 110.1424 -0.1020 -1237.8125 -1431.8417 -638.0272 0.3062 -39.4574 -0.6987 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 0 368.38479999999987 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.538917 0.000000 3.163845 4.503980 0.000000 4.505298 3.164273 3.810191 0.000000 1.902566 6.483562 3.804035 5.050668 0.000000 6.479341 1.902561 5.046411 3.800701 5.893771 0.000000 1.614121 8.143520 4.473268 5.982786 2.817257 8.073446 0.000000 1.627931 5.846169 3.480032 3.258815 2.836382 5.913325 2.830961 0.000000 8.143689 1.614092 5.982121 4.473787 8.077328 2.818055 9.744550 7.392667 0.000000 5.847913 1.628017 3.259159 3.482525 5.919654 2.836587 7.394084 5.487082 2.830584 0.000000 1.827653 6.061484 1.791273 4.666059 2.898463 6.319316 2.787618 2.841416 7.612303 4.978377 0.000000 6.062348 1.827608 4.664799 1.791524 6.323971 2.897059 7.612729 4.977787 2.787587 2.842045 5.941114 0.000000 2.841692 7.164585 2.676137 5.966504 3.827845 7.493555 3.129267 4.068028 8.656831 5.905068 1.384502 7.174232 0.000000 7.165937 2.841514 5.965164 2.676212 7.498477 3.827491 8.657682 5.905366 3.128880 4.067964 7.174491 1.384473 8.411757 0.000000 4.090926 7.002245 2.659181 6.339044 4.910447 7.540814 4.561935 5.105293 8.361106 5.548763 2.332232 7.267390 1.440030 8.525161 0.000000 7.004468 4.090876 6.338457 2.659260 7.545779 4.908978 8.362730 5.550310 4.561687 5.106005 7.268753 2.332317 8.526535 1.440016 8.815982 0.000000 2.842219 5.808884 4.297518 4.443321 1.484585 4.948921 3.981955 2.969065 7.341883 5.608709 3.900829 5.567175 5.050305 6.644916 5.995412 6.711641 0.000000 5.805592 2.842489 4.439592 4.296484 4.949920 1.484651 7.339189 5.603671 3.982044 2.969596 5.562810 3.901005 6.639917 5.051158 6.706483 5.995778 4.168648 0.000000 4.298945 5.748250 1.792410 5.477186 4.990328 6.436170 5.192471 4.975332 7.039460 4.236999 2.495257 6.159952 2.365176 7.427563 1.389324 7.868535 5.783999 5.717451 0.000000 5.750760 4.299069 5.477470 1.792440 6.440666 4.987360 7.041282 4.238865 5.192555 4.977119 6.162158 2.495381 7.430029 2.365121 7.869904 1.389300 5.721828 5.783359 7.069315 0.000000 3.625691 4.558559 3.867054 3.921401 2.466044 3.563910 5.027597 3.582127 6.048955 4.421372 4.098191 4.639959 5.299088 5.805062 5.929244 6.161226 1.467201 2.701470 5.405935 5.394159 0.000000 4.556055 3.627932 3.919448 3.868181 3.564920 2.465411 6.047051 4.417419 5.029202 3.585508 4.636844 4.100689 5.801396 5.302082 6.157774 5.931816 2.701518 1.467156 5.391732 5.407433 1.234362 0.000000 3.063596 8.179456 3.725595 6.778187 4.060827 8.415802 2.760858 4.455389 9.696886 6.967232 2.184656 8.101896 1.092003 9.310047 2.254858 9.322288 5.428577 7.518389 3.402029 8.150332 5.917962 6.566200 0.000000 8.180640 3.063303 6.776519 3.725699 8.420814 4.061869 9.697623 6.967386 2.760102 4.454530 8.101757 2.184609 9.309494 1.092007 9.320224 2.254788 7.523517 5.430072 8.147233 3.401952 6.570166 5.921366 10.245071 0.000000 5.047734 7.930188 3.711553 7.391960 5.839204 8.509508 5.294642 6.130447 9.219447 6.415524 3.364139 8.269650 2.234946 9.514977 1.091922 9.823447 6.996675 7.641655 2.187516 8.896280 6.949978 7.155843 2.671765 10.279366 0.000000 7.932768 5.047575 7.391417 3.711637 8.514582 5.838019 9.221463 6.417671 5.294174 6.130886 8.271261 3.364179 9.516653 2.234897 9.823607 1.091916 7.647052 6.997220 8.894907 2.187537 7.159468 6.952681 10.281854 2.671606 10.818567 0.000000 2.801213 5.850892 4.564675 3.951600 2.134205 5.147124 3.920650 2.380952 7.364931 5.819770 4.144170 5.261812 5.384127 6.195645 6.401460 6.049348 1.109473 4.664176 6.174879 4.976842 2.122421 3.250340 5.739432 7.138312 7.437319 6.915738 0.000000 3.677731 6.641600 5.312731 5.436095 2.043003 5.541861 4.527364 3.925112 8.113464 6.521727 4.815722 6.467267 5.842746 7.488394 6.826641 7.552811 1.105951 4.692028 6.702332 6.610291 2.137359 3.274662 6.098332 8.320865 7.774025 8.442580 1.798216 0.000000 5.846378 2.799676 3.946203 4.561885 5.147965 2.134109 7.360992 5.813229 3.919819 2.379008 5.255953 4.142087 6.189171 5.382588 6.042642 6.399574 4.663868 1.109543 4.970836 6.172362 3.249954 2.122292 7.131817 5.738497 6.908874 7.435571 5.231285 5.280339 0.000000 6.639009 3.676874 5.432270 5.312098 5.543323 2.043490 8.111684 6.517648 4.525743 3.924072 6.462992 4.815812 7.483118 5.843704 7.547007 6.827426 4.692770 1.105932 6.605293 6.702196 3.275438 2.137683 8.315488 6.099799 8.436309 7.775069 5.281194 4.988831 1.798425 0.000000 5.328595 5.642960 2.496933 5.875910 5.926760 6.503348 6.277012 5.873180 6.752398 4.043105 3.554439 6.270514 3.422018 7.502632 2.242246 8.086957 6.598821 5.866254 1.089067 7.446245 6.030723 5.809032 4.420443 8.106088 2.676488 9.100355 7.008290 7.516828 4.983061 6.720859 0.000000 5.646252 5.328812 5.876971 2.497014 6.507662 5.923379 6.754971 4.046208 6.277173 5.875404 6.273765 3.554601 7.506406 3.421937 8.089655 2.242144 5.870388 6.597920 7.447354 1.089071 5.811046 6.031808 8.110616 4.420313 9.103189 2.676402 4.988701 6.725892 7.005693 7.516556 7.930903 0.000000 0.3131088 0.1398642 0.1302720 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= 255 255 255 255 256 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 14196 NPrTT= 69866 LenC2= 11661 LenP2D= 33945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.81D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 254 254 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2503.69827867665 -2503.36638485943 0.331893817224 -2504.17230597603 -0.805921116608 -2501.69289216930 2.479413806730 -2504.59715061220 -2.904258442899 -2504.72201074709 -0.124860134889 -2504.75117364108 -0.029162893992 -2504.75464802564 -0.003474384554 -2504.75516394094 -0.000515915302 -2504.75520345749 -0.000039516553 -2504.75521144847 -0.000007990976 -2504.75515737908 0.000054069387 -2504.75515852003 -0.000001140952 -2504.75515837385 0.000000146183 -2504.75515955097 -0.000001177124 -2504.75515967493 -0.000000123954 -2504.75515967746 -0.000000002527 -2504.75515967811 -0.000000000651 -2504.75515967807 0.000000000038 -2504.75515967805 0.000000000018 -2504.75515968 20 2.500798966001e+03 -1.128374948442e+04 3.595943219820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28780566e-04 -3.58962973e-01 1.23854560e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017614844 -0.053380585 -0.077868786 0.017710917 -0.053272655 0.077916270 0.045013385 -0.003164310 -0.006642840 -0.045008314 -0.003242875 0.006643453 -0.037563120 -0.042013255 -0.010466244 0.037650780 -0.041933949 0.010503597 -0.138596619 0.063728100 0.116131698 0.143099118 0.025777145 0.033865788 0.138476717 0.063891627 -0.116182601 -0.143155115 0.025478305 -0.033896532 -0.036554293 0.021257451 -0.051072869 0.036513079 0.021378902 0.051054020 -0.020878874 0.001421237 0.004127080 0.020879762 0.001451072 -0.004128982 -0.015694859 0.000396473 0.004583150 0.015689094 0.000427605 -0.004582590 0.005831506 -0.015903445 0.015161494 -0.005806525 -0.015924546 -0.015146293 -0.020520264 0.005699384 -0.012096260 0.020518590 0.005751075 0.012096728 -0.018292279 -0.006618127 0.029313240 0.018304712 -0.006611430 -0.029308968 -0.002314695 -0.000486268 0.003992904 0.002313650 -0.000484147 -0.003990835 -0.005935528 0.001914807 -0.004201296 0.005931984 0.001929838 0.004199432 0.000867822 -0.004309784 -0.002983014 0.005937825 0.004756095 0.001329564 -0.000855764 -0.004310776 0.002986195 -0.005944936 0.004743375 -0.001333339 0.005673586 0.000830606 -0.004404775 -0.005676500 0.000823053 0.004401610 0.143155115 0.041162283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2504.95336472409 -2504.95344326174 -0.000078537646 -2504.95338134602 0.000061915718 -2504.95344685237 -0.000065506352 -2504.95366733767 -0.000220485292 -2504.95366521588 0.000002121786 -2504.95366695703 -0.000001741148 -2504.95366900036 -0.000002043333 -2504.95366999103 -0.000000990667 -2504.95367000914 -0.000000018113 -2504.95367001209 -0.000000002950 -2504.95367001283 -0.000000000733 -2504.95367001280 0.000000000025 -2504.95367001285 -0.000000000055 -2504.95367001279 0.000000000062 -2504.95367001 15 2.496611570867e+03 -1.087442393241e+04 3.394150995882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.331152 -88.331126 -88.159412 -88.159407 -18.812952 -18.812948 -18.798087 -18.798048 -18.796390 -18.796351 -9.989211 -9.989209 -9.989196 -9.989192 -9.966496 -9.966493 -9.956009 -9.956008 -9.947250 -9.947243 -9.932098 -9.930511 -7.921548 -7.921524 -7.760197 -7.760186 -5.941361 -5.941337 -5.939751 -5.939724 -5.938901 -5.938878 -5.782432 -5.782422 -5.777110 -5.777086 -5.771615 -5.771601 -1.010925 -1.010888 -0.928950 -0.928659 -0.911893 -0.911868 -0.847997 -0.847949 -0.737496 -0.731422 -0.721020 -0.714591 -0.714060 -0.683560 -0.653335 -0.639720 -0.613384 -0.546411 -0.546381 -0.531867 -0.528909 -0.505050 -0.504353 -0.487238 -0.480408 -0.469755 -0.443735 -0.441898 -0.438390 -0.429666 -0.427641 -0.421137 -0.414749 -0.395155 -0.394844 -0.386247 -0.383662 -0.378430 -0.376826 -0.357912 -0.355175 -0.350543 -0.339024 -0.285758 -0.284511 -0.279192 -0.278178 -0.277920 -0.275840 -0.267593 -0.266913 -0.265955 -0.265733 -0.263770 -0.261007 -0.254151 -0.247270 -0.246272 -0.245460 -0.139989 -0.138691 -0.104571 -0.102818 -0.059173 -0.055316 -0.044723 -0.032878 -0.029402 -0.029344 -0.022133 -0.014696 -0.008268 -0.006253 -0.003624 -0.002767 0.060632 0.062178 0.084164 0.106258 0.107761 0.109249 0.113341 0.120826 0.121589 0.130836 0.132535 0.134500 0.151166 0.161920 0.189062 0.190751 0.200143 0.200501 0.213921 0.228616 0.229972 0.233534 0.251266 0.254224 0.258823 0.262694 0.267492 0.271936 0.285411 0.287947 0.297468 0.300916 0.316559 0.319509 0.323950 0.336490 0.343935 0.344274 0.357974 0.359576 0.361059 0.365219 0.365450 0.383560 0.385278 0.392834 0.397305 0.402247 0.415262 0.443723 0.453422 0.458527 0.458595 0.469606 0.477685 0.502550 0.508313 0.516956 0.532124 0.545935 0.546021 0.558738 0.562968 0.575244 0.576165 0.582556 0.596251 0.607287 0.611852 0.621626 0.639424 0.658981 0.661181 0.677476 0.693527 0.713326 0.723471 0.733139 0.742479 0.759877 0.760180 0.767583 0.783532 0.792107 0.815502 0.840985 0.848387 0.855772 0.859926 0.871156 0.871516 0.880364 0.890855 0.891716 0.919120 0.919889 0.930229 0.955156 0.971055 0.971151 0.984015 0.987200 1.035395 1.047032 1.065419 1.069869 1.110048 1.112782 1.187327 1.187740 1.192053 1.249242 1.286081 1.320936 1.330250 1.339493 1.360597 1.440193 1.449379 1.646941 1.671745 5.016484 5.022046 5.023225 5.039801 5.043463 5.085006 5.089676 5.122993 5.140347 5.192723 5.230046 5.287808 7.277809 7.293197 7.445524 7.449947 22.282563 22.286458 22.288103 22.435508 22.435579 22.539660 22.563843 22.565666 22.598041 22.679220 22.679533 22.823914 41.368501 41.374982 41.406138 41.409989 41.471279 41.481674 191.510326 191.528917 191.709739 191.711810 121.098342 121.098342 121.095948 121.095949 29.118584 29.118657 29.118764 29.118760 29.118060 29.118062 15.957473 15.953615 15.959348 15.953142 15.955548 15.955558 15.955720 15.955720 15.956451 15.956451 15.946771 15.958854 18.408217 18.408215 18.393037 18.393054 17.470246 17.470241 17.475816 17.475820 17.478685 17.478689 17.454617 17.454669 17.460747 17.461361 17.471431 17.471499 2.578638 2.579392 2.645209 2.651488 2.867111 2.867702 1.746564 1.746258 2.012169 2.119060 1.923542 2.050324 2.057137 1.779965 2.239380 2.355373 1.936318 1.674141 1.633156 1.912528 1.992594 1.379512 1.442524 1.921381 2.041051 1.474864 1.398333 1.991812 2.152223 1.785603 1.733548 1.735044 1.628517 1.390985 1.402321 1.685140 1.706597 1.427402 1.305376 1.855922 1.942293 2.018359 2.039712 2.189864 2.228818 2.120709 2.112470 2.176810 2.205789 2.278932 2.317828 1.874076 2.140703 1.803752 1.690673 1.423786 1.747490 1.554143 1.822911 3.262057 3.161951 2.301307 2.380652 2.612244 2.761559 2.319394 1.955679 2.208836 2.231600 2.409196 1.732498 2.643615 2.791952 1.884012 2.105113 2.196517 2.338339 1.784856 1.978762 1.289699 1.322261 1.787367 1.558554 1.594967 1.439972 1.493743 1.511472 1.687269 0.858682 1.680096 1.832379 1.359029 1.418535 1.748847 1.209725 1.247833 1.506725 1.592413 1.556736 1.363083 1.430874 1.658206 1.707165 1.816499 1.589750 1.629359 1.512073 1.459419 1.381369 1.621151 1.647491 1.649961 1.513580 1.639373 1.850510 1.731946 1.613087 1.703958 1.998723 2.341086 2.323636 1.928165 2.162798 2.200899 2.578213 2.779031 2.214813 2.180558 2.463858 2.168699 2.587922 2.305351 2.552247 2.018333 2.467162 2.052677 2.426495 2.349875 2.456941 2.465836 2.373134 2.525041 2.660449 2.396196 2.498815 2.474659 2.533470 2.660479 2.691848 2.524766 2.612711 2.548696 2.788695 2.608797 2.623525 2.424715 2.647437 2.648961 2.795958 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22733 0.97828 1.00449 1.15429 0.56656 1.79653 1.79665 1.79675 0.20761 0.21011 0.20904 0.70984 0.68067 0.69775 0.23378 0.52218 0.43944 0.74106 1.22733 0.97828 1.00449 1.15431 0.56653 1.79653 1.79665 1.79675 0.20761 0.21011 0.20904 0.70980 0.68069 0.69773 0.23421 0.52207 0.43933 0.74112 1.22722 0.97924 1.00593 1.11504 0.85479 1.79771 1.80396 1.79189 0.20959 0.20941 0.21114 0.70830 0.77620 0.62357 0.45654 0.73048 0.35058 0.74112 1.22722 0.97924 1.00592 1.11506 0.85483 1.79771 1.80397 1.79187 0.20959 0.20941 0.21115 0.70831 0.77636 0.62330 0.45659 0.73089 0.35018 1.13277 0.85897 0.97517 0.94508 1.06909 0.92217 1.29522 0.33787 0.32206 0.50526 1.13277 0.85897 0.97515 0.94516 1.06911 0.92287 1.29450 0.33763 0.32262 0.50498 1.13290 0.85881 0.98770 1.01164 0.88613 1.19096 1.17509 0.31671 0.47156 0.45391 1.13287 0.85890 0.97978 1.02291 0.92622 1.15796 1.17344 0.33524 0.46584 0.46553 1.13290 0.85881 0.98770 1.01164 0.88589 1.19116 1.17514 0.31652 0.47171 0.45391 1.13287 0.85890 0.97980 1.02288 0.92715 1.15730 1.17310 0.33570 0.46560 0.46536 1.17441 0.81401 0.74739 0.70627 0.89190 0.89285 0.80678 0.08324 0.26860 0.05744 1.17441 0.81401 0.74737 0.70631 0.89193 0.89287 0.80663 0.08318 0.26878 0.05732 1.17443 0.81416 0.76299 0.48503 0.93580 0.77876 0.88594 0.06241 0.15986 0.01504 1.17443 0.81416 0.76300 0.48496 0.93574 0.77865 0.88611 0.06210 0.16006 0.01513 1.17441 0.81426 0.76100 0.45615 0.91144 0.81317 0.88663 0.02152 0.21179 0.05886 1.17441 0.81426 0.76100 0.45614 0.91158 0.81305 0.88664 0.02173 0.21179 0.05861 1.17435 0.81422 0.74521 0.66631 0.76391 0.93732 0.91920 0.06796 0.17122 0.13635 1.17435 0.81422 0.74521 0.66642 0.76343 0.93797 0.91902 0.06762 0.17165 0.13616 1.17448 0.81416 0.76403 0.64128 0.88646 0.80777 0.88861 0.06229 0.26424 0.18600 1.17448 0.81416 0.76403 0.64130 0.88621 0.80780 0.88882 0.06208 0.26453 0.18591 1.17452 0.81389 0.75266 0.32649 0.86333 0.80317 0.87515 0.07965 0.18968 0.06116 1.17452 0.81389 0.75267 0.32650 0.86340 0.80304 0.87521 0.07979 0.18929 0.06124 0.50324 0.19689 0.50324 0.19688 0.50836 0.22949 0.50836 0.22948 0.49833 0.22706 0.50249 0.23398 0.49828 0.22709 0.50252 0.23395 0.50401 0.21179 0.50401 0.21181 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 S S S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H 1.027628 1.027479 0.407297 0.407272 -0.363660 -0.363753 -0.485407 -0.518681 -0.485383 -0.518659 -0.442892 -0.442818 -0.074405 -0.074351 -0.109229 -0.109199 -0.396045 -0.396043 -0.489322 -0.489315 0.060304 0.060443 0.299873 0.299886 0.262148 0.262152 0.274613 0.263538 0.274630 0.263526 0.284200 0.284174 0.00000 1.44687001e-03 4.84709178e-01 -8.01346191e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0037 1.2320 -0.0020 1.2320 -161.8431 -147.7222 -154.5141 0.0329 33.5109 -0.0327 -7.1500 6.9709 0.1791 0.0329 33.5109 -0.0327 0.3001 -157.6988 0.0058 -0.1929 36.8784 0.0372 0.0214 -35.2401 -0.1254 55.6572 -7227.2867 -1937.2462 -2504.1634 2.1361 943.5494 1.6991 -0.2138 507.3599 -0.1252 -1497.8182 -1781.8974 -629.3460 -0.5373 120.8872 0.8098 0 -2504.95367 4.334E-9 1.093E-4 -5.3158338,5.1827074,0.1331265,0.0244825,24.9145088,-0.0242861 C01 [X(C12H10O6S4)] 0.0014469 0.4847092 -0.0008013 @ -0.000125240 0.000267383 0.000153848 0.000051330 0.000282372 -0.000159277 0.000083660 0.000092840 -0.000107425 -0.000001721 0.000041952 0.000073697 -0.000129429 0.000033983 -0.000239423 0.000181000 0.000019532 0.000198319 0.000193897 0.000000351 -0.000151997 -0.000081369 -0.000072685 -0.000052105 -0.000171132 -0.000013410 0.000151419 0.000097056 -0.000099274 0.000093292 -0.000076893 -0.000257164 0.000321680 0.000001008 -0.000208352 -0.000262857 0.000035941 0.000038822 -0.000094929 0.000004296 0.000041113 0.000085417 0.000012771 0.000032847 0.000026022 -0.000010675 -0.000012199 -0.000022830 0.000079671 -0.000212993 0.000145655 -0.000058438 -0.000134720 -0.000138042 -0.000015884 -0.000016347 -0.000006274 -0.000003882 0.000043605 -0.000011020 -0.000205180 0.000006376 0.000185383 0.000167078 0.000016478 -0.000189622 0.000000539 -0.000011452 0.000007065 -0.000002330 -0.000013818 -0.000010081 -0.000002375 -0.000011433 0.000010540 0.000000741 -0.000009550 -0.000004742 0.000067683 0.000070764 0.000010947 -0.000004258 0.000038112 0.000032837 -0.000062495 0.000038422 -0.000016345 -0.000014720 0.000040890 -0.000023271 -0.000014454 -0.000015661 0.000005540 0.000003803 -0.000016787 -0.000011421 368.38479999999987 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000258507 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H10O6S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.38479999999987 0 1 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11934.inp" -scrdir="/scratch/" chk=000258507-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 000258507 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 32 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000437 0.000117 0.093147 0.030387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.945668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2478.7077221122 272 616 272 97 97 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 32 32 32 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 0 368.38479999999987 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.538917 0.000000 3.163845 4.503980 0.000000 4.505298 3.164274 3.810191 0.000000 1.902566 6.483562 3.804035 5.050668 0.000000 6.479341 1.902561 5.046411 3.800702 5.893772 0.000000 1.614121 8.143519 4.473267 5.982785 2.817256 8.073446 0.000000 1.627931 5.846169 3.480032 3.258815 2.836382 5.913325 2.830961 0.000000 8.143689 1.614092 5.982121 4.473788 8.077328 2.818055 9.744550 7.392667 0.000000 5.847913 1.628016 3.259159 3.482524 5.919654 2.836588 7.394083 5.487081 2.830585 0.000000 1.827653 6.061484 1.791273 4.666059 2.898463 6.319316 2.787618 2.841416 7.612303 4.978377 0.000000 6.062348 1.827609 4.664799 1.791524 6.323971 2.897059 7.612729 4.977787 2.787588 2.842045 5.941114 0.000000 2.841692 7.164584 2.676136 5.966503 3.827845 7.493556 3.129267 4.068027 8.656831 5.905068 1.384502 7.174232 0.000000 7.165938 2.841514 5.965165 2.676212 7.498477 3.827491 8.657682 5.905366 3.128880 4.067964 7.174491 1.384473 8.411757 0.000000 4.090927 7.002245 2.659181 6.339044 4.910448 7.540815 4.561935 5.105293 8.361107 5.548764 2.332233 7.267391 1.440030 8.525162 0.000000 7.004468 4.090877 6.338457 2.659260 7.545779 4.908978 8.362729 5.550310 4.561687 5.106004 7.268752 2.332317 8.526534 1.440017 8.815983 0.000000 2.842218 5.808883 4.297517 4.443320 1.484586 4.948921 3.981955 2.969065 7.341883 5.608709 3.900829 5.567174 5.050304 6.644916 5.995412 6.711640 0.000000 5.805591 2.842489 4.439592 4.296483 4.949920 1.484652 7.339188 5.603671 3.982044 2.969596 5.562810 3.901005 6.639917 5.051158 6.706483 5.995778 4.168648 0.000000 4.298945 5.748250 1.792409 5.477186 4.990327 6.436170 5.192471 4.975332 7.039461 4.236999 2.495257 6.159953 2.365176 7.427563 1.389324 7.868534 5.783999 5.717451 0.000000 5.750760 4.299069 5.477470 1.792440 6.440667 4.987360 7.041282 4.238865 5.192555 4.977118 6.162158 2.495380 7.430029 2.365121 7.869905 1.389299 5.721828 5.783359 7.069315 0.000000 3.625691 4.558558 3.867054 3.921400 2.466044 3.563911 5.027597 3.582127 6.048955 4.421372 4.098190 4.639959 5.299087 5.805062 5.929245 6.161226 1.467201 2.701471 5.405935 5.394159 0.000000 4.556055 3.627931 3.919448 3.868181 3.564920 2.465411 6.047051 4.417419 5.029202 3.585508 4.636844 4.100689 5.801396 5.302082 6.157775 5.931816 2.701518 1.467156 5.391732 5.407433 1.234362 0.000000 3.063596 8.179456 3.725595 6.778187 4.060827 8.415803 2.760858 4.455389 9.696887 6.967232 2.184657 8.101896 1.092003 9.310047 2.254858 9.322288 5.428578 7.518389 3.402029 8.150332 5.917962 6.566200 0.000000 8.180640 3.063303 6.776519 3.725699 8.420814 4.061869 9.697623 6.967386 2.760102 4.454529 8.101757 2.184609 9.309494 1.092007 9.320225 2.254788 7.523517 5.430072 8.147233 3.401952 6.570166 5.921366 10.245071 0.000000 5.047735 7.930188 3.711553 7.391960 5.839203 8.509509 5.294642 6.130446 9.219448 6.415524 3.364140 8.269650 2.234946 9.514977 1.091922 9.823446 6.996676 7.641655 2.187516 8.896280 6.949978 7.155844 2.671765 10.279366 0.000000 7.932767 5.047575 7.391417 3.711636 8.514582 5.838018 9.221462 6.417671 5.294173 6.130885 8.271260 3.364178 9.516652 2.234896 9.823607 1.091915 7.647051 6.997219 8.894906 2.187537 7.159467 6.952680 10.281854 2.671606 10.818566 0.000000 2.801213 5.850892 4.564675 3.951600 2.134205 5.147124 3.920650 2.380953 7.364931 5.819770 4.144171 5.261812 5.384127 6.195645 6.401461 6.049348 1.109473 4.664176 6.174879 4.976843 2.122421 3.250339 5.739432 7.138313 7.437320 6.915738 0.000000 3.677731 6.641600 5.312731 5.436095 2.043004 5.541862 4.527364 3.925113 8.113464 6.521728 4.815722 6.467268 5.842746 7.488395 6.826641 7.552812 1.105951 4.692028 6.702333 6.610292 2.137360 3.274662 6.098332 8.320866 7.774025 8.442580 1.798216 0.000000 5.846377 2.799676 3.946203 4.561885 5.147964 2.134109 7.360991 5.813229 3.919820 2.379009 5.255953 4.142088 6.189171 5.382589 6.042642 6.399574 4.663868 1.109542 4.970835 6.172362 3.249954 2.122291 7.131817 5.738497 6.908874 7.435570 5.231284 5.280339 0.000000 6.639009 3.676874 5.432270 5.312098 5.543324 2.043491 8.111684 6.517648 4.525743 3.924073 6.462993 4.815812 7.483118 5.843705 7.547008 6.827427 4.692770 1.105933 6.605294 6.702196 3.275438 2.137684 8.315489 6.099799 8.436309 7.775069 5.281194 4.988832 1.798425 0.000000 5.328595 5.642960 2.496933 5.875910 5.926759 6.503349 6.277012 5.873179 6.752399 4.043106 3.554438 6.270515 3.422017 7.502632 2.242245 8.086957 6.598821 5.866254 1.089066 7.446245 6.030723 5.809033 4.420443 8.106089 2.676487 9.100355 7.008290 7.516828 4.983061 6.720859 0.000000 5.646252 5.328812 5.876971 2.497014 6.507662 5.923379 6.754971 4.046208 6.277173 5.875403 6.273765 3.554600 7.506406 3.421936 8.089656 2.242143 5.870387 6.597919 7.447354 1.089071 5.811045 6.031807 8.110616 4.420312 9.103189 2.676401 4.988701 6.725892 7.005693 7.516556 7.930903 0.000000 C12H10O6S4 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 0 368.38479999999987 AuxInfo=1/0/N:21,22,15,16,13,14,17,18,19,20,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:32SSSSOOO1O1O1O1C3C3C3C3C3C3CCC3C3C2C2HHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1s3;s2s4;s11;s12;s13;s14;s5;s6;s3s15;s4s16;s17;s18s21;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131088 0.1398642 0.1302720 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= 14196 NPrTT= 69866 LenC2= 11661 LenP2D= 33945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.81D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 254 254 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2503.76615854472 -2502.08396900254 1.682189542180 -2502.46826322582 -0.384294223280 -2501.45300474012 1.015258485700 -2504.74685646004 -3.293851719920 -2504.41287778577 0.333978674268 -2504.74441327153 -0.331535485757 -2504.94879493584 -0.204381664314 -2504.94932970043 -0.000534764588 -2504.95327577542 -0.003946074989 -2504.95343811721 -0.000162341797 -2504.95348884852 -0.000050731307 -2504.95349577201 -0.000006923492 -2504.95350269034 -0.000006918324 -2504.95362158917 -0.000118898834 -2504.95362228953 -0.000000700355 -2504.95361941121 0.000002878313 -2504.95362352883 -0.000004117614 -2504.95362381472 -0.000000285896 -2504.95362383655 -0.000000021827 -2504.95362383889 -0.000000002338 -2504.95362383915 -0.000000000265 -2504.95362383916 -0.000000000012 -2504.95362383921 -0.000000000045 -2504.95362384 24 2.496611646311e+03 -1.087442362383e+04 3.394150631565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244270 IEndB= 244270 NGot= 402653184 MDV= 402499811 LenX= 402499811 LenY= 402425386 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.71D-14 1.01D-09 XBig12= 7.84D+02 7.76D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.71D-14 1.01D-09 XBig12= 6.18D+02 3.58D+00. 96 vectors produced by pass 2 Test12= 1.71D-14 1.01D-09 XBig12= 3.16D+00 2.13D-01. 96 vectors produced by pass 3 Test12= 1.71D-14 1.01D-09 XBig12= 7.36D-03 6.55D-03. 91 vectors produced by pass 4 Test12= 1.71D-14 1.01D-09 XBig12= 4.33D-06 1.52D-04. 26 vectors produced by pass 5 Test12= 1.71D-14 1.01D-09 XBig12= 3.21D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.01D-09 XBig12= 3.67D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 504 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.250 -5.757 233.375 0.033 -0.003 177.645 700.687 -41.048 523.701 0.046 -0.072 374.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3969.900S 2018-02-22T03:15:06.000+01:00 -88.33115 -88.33112 -88.15942 -88.15941 -18.81295 -18.81294 -18.79807 -18.79803 -18.79639 -18.79636 -9.98922 -9.98921 -9.98920 -9.98920 -9.96649 -9.96649 -9.95602 -9.95602 -9.94725 -9.94724 -9.93212 -9.93053 -7.92155 -7.92152 -7.76020 -7.76019 -5.94136 -5.94134 -5.93975 -5.93972 -5.93890 -5.93888 -5.78244 -5.78243 -5.77712 -5.77709 -5.77162 -5.77161 -1.01092 -1.01089 -0.92895 -0.92866 -0.91189 -0.91186 -0.84801 -0.84796 -0.73750 -0.73143 -0.72103 -0.71460 -0.71407 -0.68357 -0.65334 -0.63972 -0.61339 -0.54641 -0.54638 -0.53187 -0.52891 -0.50506 -0.50436 -0.48724 -0.48041 -0.46976 -0.44374 -0.44189 -0.43839 -0.42967 -0.42764 -0.42114 -0.41475 -0.39516 -0.39485 -0.38625 -0.38366 -0.37843 -0.37682 -0.35791 -0.35518 -0.35055 -0.33902 -0.28576 -0.28451 -0.27918 -0.27817 -0.27791 -0.27584 -0.26759 -0.26691 -0.26596 -0.26573 -0.26377 -0.26101 -0.25416 -0.24728 -0.24628 -0.24546 -0.13999 -0.13869 -0.10458 -0.10282 -0.05917 -0.05531 -0.04472 -0.03288 -0.02938 -0.02932 -0.02210 -0.01467 -0.00824 -0.00623 -0.00362 -0.00277 0.06061 0.06212 0.08417 0.10626 0.10777 0.10926 0.11335 0.12084 0.12159 0.13084 0.13254 0.13451 0.15117 0.16191 0.18906 0.19075 0.20017 0.20054 0.21390 0.22864 0.22997 0.23359 0.25127 0.25426 0.25883 0.26269 0.26752 0.27198 0.28542 0.28811 0.29749 0.30092 0.31658 0.31951 0.32396 0.33651 0.34397 0.34430 0.35800 0.35957 0.36104 0.36520 0.36546 0.38354 0.38527 0.39284 0.39729 0.40223 0.41530 0.44370 0.45341 0.45846 0.45857 0.46963 0.47770 0.50253 0.50830 0.51694 0.53221 0.54593 0.54600 0.55873 0.56296 0.57523 0.57615 0.58254 0.59624 0.60730 0.61187 0.62159 0.63942 0.65900 0.66118 0.67748 0.69349 0.71330 0.72346 0.73318 0.74247 0.75987 0.76015 0.76758 0.78354 0.79212 0.81549 0.84096 0.84838 0.85581 0.85997 0.87116 0.87151 0.88036 0.89087 0.89172 0.91909 0.91990 0.93020 0.95516 0.97104 0.97115 0.98402 0.98717 1.03541 1.04703 1.06543 1.06987 1.11005 1.11278 1.18740 1.18775 1.19207 1.24922 1.28609 1.32094 1.33026 1.33950 1.36061 1.44021 1.44940 1.64698 1.67178 5.01646 5.02200 5.02321 5.03982 5.04351 5.08500 5.08968 5.12299 5.14032 5.19272 5.23005 5.28781 7.27780 7.29319 7.44552 7.44994 22.28255 22.28645 22.28809 22.43550 22.43557 22.53965 22.56384 22.56566 22.59803 22.67921 22.67953 22.82390 41.36851 41.37499 41.40614 41.40999 41.47128 41.48168 191.51032 191.52892 191.70974 191.71181 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 S S S S O O O O O O C C C C C C C C C C C C H H H H H H H H H H 1.027606 1.027466 0.407111 0.407086 -0.363763 -0.363860 -0.485387 -0.518750 -0.485363 -0.518730 -0.442583 -0.442516 -0.074409 -0.074358 -0.109253 -0.109222 -0.396001 -0.395995 -0.489306 -0.489297 0.060363 0.060501 0.299864 0.299879 0.262141 0.262145 0.274608 0.263539 0.274623 0.263527 0.284180 0.284153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S S S O O O O O O C C C C C C C C C C C C 1.027606 1.027466 0.407111 0.407086 -0.363763 -0.363860 -0.485387 -0.518750 -0.485363 -0.518730 -0.442583 -0.442516 0.225456 0.225520 0.152888 0.152923 0.142146 0.142155 -0.205126 -0.205144 0.060363 0.060501 0.00000 -1.24289695e-03 9.60962673e-04 -4.84484062e-01 2.87249963e+02 -5.75716628e+00 2.33374924e+02 3.31341139e-02 -3.10993081e-03 1.77645482e+02 -8.2042 0.0011 0.0013 0.0019 1.4864 2.8339 14.3950 19.6030 30.4828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3940 19.4361 30.4803 32.2637 36.5761 36.6279 48.6434 81.1776 81.4451 117.1622 121.0123 131.1854 139.8954 186.1819 193.6808 202.4150 210.4044 219.7910 244.9737 248.6168 260.0562 288.1085 310.4689 315.9929 325.0041 370.4851 376.9876 432.0819 435.6223 447.3948 455.7399 489.0277 492.4152 528.1563 547.7286 554.1163 554.3666 609.9909 611.0513 682.1883 682.5544 718.0582 719.5050 757.9786 809.1312 809.7062 819.9016 820.0697 849.8880 849.9659 863.2665 883.4673 924.0635 924.5436 925.4534 925.4950 944.8466 950.9787 964.5796 965.1963 1055.6103 1055.7919 1095.3964 1095.7198 1164.3346 1212.9577 1213.2906 1217.3429 1226.7694 1319.8525 1325.9872 1331.9698 1332.6261 1412.7526 1415.7090 1433.1042 1433.2585 1513.0777 1513.1651 2273.8694 2974.2779 2975.0475 3043.8821 3043.9098 3186.0244 3186.0550 3202.2251 3202.2474 3237.8545 3237.9078 5.5970 7.9034 8.9850 9.0198 8.5615 9.6664 10.4912 6.6321 7.4046 6.4318 9.8934 10.4043 8.0956 10.6644 5.7540 4.3474 6.4184 7.2028 8.8741 11.4088 5.1566 3.8967 10.4847 9.0820 3.8605 7.7809 12.8736 6.9964 7.0695 10.3974 10.7034 8.9340 7.5567 8.9829 8.5667 3.2134 3.1927 11.5483 11.5720 7.1973 7.1651 1.1684 1.1699 5.2996 8.6520 9.5400 6.0840 6.5250 1.2696 1.2650 9.9189 8.6739 5.2848 5.2431 1.3749 1.3748 2.1605 2.2803 10.5886 7.9056 1.7448 1.7479 1.1018 1.1014 5.0648 1.4055 1.3973 1.0772 1.0581 1.2249 1.1823 2.2726 2.2508 1.0910 1.0903 7.9083 8.0737 5.1649 5.1660 11.7487 1.0599 1.0603 1.0991 1.0990 1.0903 1.0903 1.0985 1.0985 1.1009 1.1009 0.0007 0.0018 0.0049 0.0055 0.0067 0.0076 0.0146 0.0257 0.0289 0.0520 0.0854 0.1055 0.0933 0.2178 0.1272 0.1049 0.1674 0.2050 0.3138 0.4155 0.2055 0.1906 0.5954 0.5343 0.2403 0.6292 1.0780 0.7696 0.7904 1.2262 1.3098 1.2588 1.0796 1.4764 1.5142 0.5813 0.5781 2.5317 2.5457 1.9735 1.9667 0.3550 0.3568 1.7940 3.3374 3.6851 2.4097 2.5854 0.5403 0.5385 4.3551 3.9888 2.6588 2.6405 0.6938 0.6938 1.1364 1.2150 5.8045 4.3393 1.1455 1.1480 0.7789 0.7791 4.0455 1.2183 1.2119 0.9405 0.9382 1.2572 1.2248 2.3756 2.3551 1.2830 1.2875 9.5695 9.7717 6.9669 6.9692 35.7907 5.5243 5.5295 5.9999 5.9997 6.5209 6.5210 6.6365 6.6366 6.8000 6.8002 1.6385 4.1879 0.2198 0.2046 2.0125 1.4755 0.9629 2.6242 1.5144 4.1442 0.1816 11.5514 3.2628 1.0906 0.4636 12.2792 3.2130 1.8246 2.8392 3.0578 6.6271 14.1906 0.1723 12.6289 0.4797 0.1137 22.7033 7.0493 12.1090 17.6635 115.4703 15.5695 125.2192 106.4998 14.1788 2.7006 13.7762 2.8095 9.2216 1.8915 7.1903 27.6627 190.8410 2.3195 88.6064 34.6554 6.6055 66.1700 5.9405 13.2412 113.3449 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