Gaussian 09 GINC-KIMIK2064 CBGUSER 000253576 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.23619999999988 0 1 AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17512.inp" -scrdir="/scratch/" chk=000253576.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 000253576 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 11 3 4 18 5 19 20 6 21 22 6 7 8 9 23 10 24 10 25 26 12 13 15 27 16 28 15 16 17 29 30 31 32 33 1.8315 1.7619 1.5449 1.5439 1.1098 1.5037 1.1057 1.1096 1.5033 1.1082 1.1052 1.4183 1.3867 1.3868 1.407 1.0864 1.407 1.0863 1.3943 1.0883 1.0883 1.3965 1.3962 1.3967 1.0906 1.3972 1.091 1.4056 1.405 1.4937 1.088 1.088 1.0985 1.1005 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 3 4 18 4 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 7 7 5 8 8 9 23 23 10 24 24 10 25 25 9 26 26 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 102.8337 106.8146 111.3434 109.0072 107.8665 111.0212 110.7249 104.8008 111.1856 113.1819 111.799 110.4754 105.5473 104.8675 112.5478 111.3683 110.5395 111.7761 105.8746 111.039 128.2433 120.7175 110.9963 128.3308 120.6725 118.5253 121.167 120.3076 118.5392 121.1492 120.3116 120.7666 119.2985 119.9349 120.779 119.2977 119.9234 119.9736 118.8363 121.1196 119.3927 120.6445 119.9617 119.376 120.6415 119.9819 119.62 120.1756 120.2009 120.2403 119.7701 119.9891 120.2507 119.737 120.0123 112.3842 110.6765 112.3909 107.1074 106.8569 107.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 2 2 1 1 1 4 4 4 18 18 18 1 1 1 3 3 3 18 18 18 2 2 19 19 20 20 2 2 21 21 22 22 3 3 7 7 3 3 6 6 4 4 5 5 5 5 23 23 6 6 24 24 7 7 25 25 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 4 18 12 13 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 23 9 23 10 24 10 24 10 25 10 25 9 26 9 26 8 26 8 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 33 -164.7434 77.7283 -44.7141 78.351 -104.6684 -126.1339 112.9124 -5.6871 -6.3394 -127.2932 114.1073 115.1402 -5.8136 -124.4131 123.2643 3.0475 -115.6693 6.3747 -113.842 127.4411 -115.2888 124.4945 5.7776 3.9579 -176.2234 124.5057 -55.6756 -118.2695 61.5492 -4.0508 176.1933 117.4919 -62.264 -124.8482 55.396 0.0575 179.8348 -179.7769 0.0004 -179.8626 0.0574 -0.0594 179.8606 179.7945 -0.1344 0.0596 -179.8694 0.0583 -179.9929 -179.8623 0.0864 -0.0607 179.988 179.8688 -0.0825 0.0018 179.9528 -179.9466 0.0043 177.2128 -2.396 0.3025 -179.3063 -177.0377 2.6679 -0.093 179.6126 -0.3367 179.9205 179.2749 -0.468 -0.0827 179.869 -179.7903 0.1614 0.165 179.9073 179.4851 -0.7727 0.0466 -179.905 -179.2733 0.7751 150.6149 -89.6845 30.0269 -30.0691 89.6315 -150.657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 8355 LenP2D= 26880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00231 0.00383 0.00854 0.01019 0.01223 0.01537 0.01557 0.01889 0.01985 0.02011 0.02055 0.02075 0.02080 0.02095 0.02103 0.02117 0.02131 0.02135 0.02147 0.02167 0.02224 0.03224 0.03787 0.04716 0.05003 0.05915 0.06015 0.06128 0.07136 0.07257 0.07553 0.08056 0.08240 0.09474 0.13313 0.14744 0.15911 0.15981 0.15997 0.16000 0.16000 0.16001 0.16007 0.16011 0.16097 0.16204 0.17113 0.21757 0.21995 0.22074 0.22590 0.23070 0.23233 0.24254 0.24573 0.24628 0.24700 0.25509 0.26800 0.27410 0.29085 0.30417 0.32085 0.32480 0.32807 0.33030 0.33095 0.33348 0.33635 0.33779 0.33889 0.33937 0.34749 0.34801 0.35013 0.35045 0.35057 0.35100 0.35235 0.35406 0.38403 0.41606 0.41680 0.41858 0.43516 0.44865 0.45515 0.46130 0.46467 0.46715 0.47005 0.49345 RFO step: Lambda=-1.87070968D-08. 1 2 3 0.00208581 0.00000512 0.00000000 0.00000491 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 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.59634 3.49139 2.94127 2.94015 2.08699 2.88159 2.08554 2.09769 2.88176 2.09523 2.08553 2.68645 2.66152 2.66198 2.67896 2.07184 2.67910 2.07179 2.67502 2.07115 2.07117 2.67385 2.67197 2.66902 2.07052 2.67148 2.06931 2.68333 2.68093 2.87026 2.07293 2.07285 2.08654 2.09306 2.08697 1.74195 1.92561 2.00298 1.86318 1.83880 1.91748 1.91578 1.78438 1.96435 1.92578 1.98888 1.92625 1.87414 1.78490 1.91674 1.96517 1.93163 1.99019 1.87478 1.92450 2.25388 2.10471 1.92243 2.25850 2.10211 2.07725 2.10769 2.09823 2.07813 2.10690 2.09814 2.10186 2.09173 2.08958 2.10230 2.09185 2.08902 2.10586 2.09028 2.08644 2.09496 2.08880 2.09928 2.09449 2.08601 2.10268 2.06067 2.11061 2.11181 2.11464 2.08345 2.08502 2.11499 2.08302 2.08517 1.94745 1.93703 1.94754 1.87185 1.88554 1.87082 -3.03071 1.17887 -0.94790 1.27449 -1.90468 -2.68979 1.45228 -0.64079 -0.51862 -2.65973 1.53038 1.54384 -0.59727 -2.69034 2.64307 0.59153 -1.49667 0.52140 -1.53013 2.66485 -1.54220 2.68945 0.60125 0.32317 -2.83415 2.44754 -0.70978 -1.72549 1.40038 -0.33044 2.82972 1.71043 -1.41260 -2.45684 0.70331 0.00457 3.12952 -3.12285 0.00210 -3.12687 0.02008 -0.00242 -3.13866 3.12086 -0.02489 -0.00052 3.13692 0.00120 -3.13495 3.13747 0.00131 -0.00069 3.13612 -3.13815 -0.00134 0.00035 -3.13647 3.13652 -0.00030 3.11974 -0.00304 0.01564 -3.10714 -3.10741 0.03055 -0.00297 3.13499 -0.01246 -3.14049 3.11021 -0.01782 -0.01328 3.13361 3.13198 -0.00432 -0.00346 3.12455 3.12315 -0.03202 0.01633 -3.13056 -3.11026 0.02603 2.66220 -1.53439 0.55097 -0.49482 1.59178 -2.60604 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00008 -0.00006 0.00001 0.00002 0.00005 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00022 0.00014 0.00003 -0.00005 -0.00010 -0.00015 -0.00002 -0.00007 -0.00012 -0.00005 -0.00004 0.00003 -0.00007 0.00003 -0.00002 0.00008 0.00014 0.00004 0.00007 -0.00004 -0.00020 -0.00005 -0.00011 0.00004 0.00012 0.00012 0.00004 0.00004 0.00011 0.00009 -0.00004 -0.00006 0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00005 0.00002 -0.00006 0.00001 0.00150 0.00153 0.00150 0.00151 0.00154 0.00151 0.00003 -0.00003 -0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00007 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00029 -0.00025 -0.00045 0.00016 0.00032 0.00024 0.00040 0.00025 0.00041 0.00001 -0.00014 0.00018 0.00004 0.00020 0.00020 -0.00002 -0.00002 -0.00019 -0.00024 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00005 0.00005 0.00002 0.00006 0.00002 -0.00023 -0.00018 -0.00013 -0.00008 0.00018 0.00013 0.00008 0.00004 0.00007 0.00005 0.00002 0.00000 0.00004 -0.00006 0.00009 -0.00001 0.00005 0.00007 0.00010 0.00012 -0.00011 0.00000 -0.00016 -0.00006 0.00506 0.00518 0.00507 0.00512 0.00523 0.00513 3.59643 3.49128 2.94115 2.94012 2.08701 2.88166 2.08551 2.09774 2.88179 2.09521 2.08555 2.68644 2.66152 2.66198 2.67897 2.07184 2.67911 2.07179 2.67500 2.07116 2.07117 2.67385 2.67199 2.66900 2.07052 2.67148 2.06932 2.68332 2.68095 2.87024 2.07294 2.07284 2.08651 2.09306 2.08701 1.74183 1.92558 2.00292 1.86308 1.83891 1.91755 1.91579 1.78440 1.96438 1.92591 1.98891 1.92611 1.87408 1.78491 1.91680 1.96510 1.93165 1.99016 1.87479 1.92451 2.25385 2.10472 1.92244 2.25851 2.10209 2.07725 2.10770 2.09822 2.07814 2.10693 2.09811 2.10185 2.09173 2.08958 2.10231 2.09184 2.08903 2.10584 2.09032 2.08641 2.09499 2.08877 2.09928 2.09450 2.08596 2.10272 2.06065 2.11060 2.11183 2.11465 2.08342 2.08504 2.11499 2.08306 2.08512 1.94745 1.93706 1.94756 1.87192 1.88552 1.87071 -3.02976 1.17975 -0.94694 1.27594 -1.90332 -2.68955 1.45246 -0.64065 -0.51839 -2.65957 1.53051 1.54418 -0.59700 -2.69010 2.64285 0.59126 -1.49695 0.52118 -1.53040 2.66457 -1.54257 2.68903 0.60081 0.32302 -2.83450 2.44745 -0.71007 -1.72574 1.39993 -0.33028 2.83004 1.71066 -1.41221 -2.45659 0.70373 0.00457 3.12938 -3.12267 0.00214 -3.12667 0.02028 -0.00244 -3.13867 3.12067 -0.02512 -0.00053 3.13686 0.00118 -3.13499 3.13744 0.00128 -0.00072 3.13612 -3.13814 -0.00129 0.00040 -3.13645 3.13657 -0.00028 3.11951 -0.00322 0.01550 -3.10722 -3.10723 0.03069 -0.00289 3.13503 -0.01239 -3.14044 3.11022 -0.01782 -0.01324 3.13355 3.13207 -0.00433 -0.00341 3.12462 3.12325 -0.03190 0.01623 -3.13056 -3.11042 0.02597 2.66727 -1.52921 0.55605 -0.48970 1.59701 -2.60092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.013229 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.318671e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 11 3 4 18 5 19 20 6 21 22 6 7 8 9 23 10 24 10 25 26 12 13 15 27 16 28 15 16 17 29 30 31 32 33 1.9031 1.8476 1.5565 1.5559 1.1044 1.5249 1.1036 1.1101 1.525 1.1087 1.1036 1.4216 1.4084 1.4087 1.4176 1.0964 1.4177 1.0963 1.4156 1.096 1.096 1.4149 1.4139 1.4124 1.0957 1.4137 1.095 1.42 1.4187 1.5189 1.0969 1.0969 1.1041 1.1076 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 3 4 18 4 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 7 7 5 8 8 9 23 23 10 24 24 10 25 25 9 26 26 12 13 13 15 27 27 16 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 99.8064 110.3293 114.7624 106.7523 105.3556 109.8633 109.7659 102.2373 112.5492 110.3388 113.9545 110.3662 107.38 102.2673 109.8212 112.5959 110.6745 114.0294 107.4168 110.2656 129.1376 120.5909 110.147 129.4027 120.442 119.0178 120.7617 120.2198 119.0683 120.7166 120.2147 120.4279 119.8472 119.7242 120.4531 119.8542 119.6921 120.6571 119.7642 119.544 120.0323 119.6792 120.2797 120.0056 119.5194 120.4747 118.0676 120.9291 120.9977 121.1601 119.3728 119.4626 121.1798 119.3483 119.4712 111.5804 110.9834 111.586 107.2492 108.0333 107.1904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 11 11 11 2 2 1 1 1 4 4 4 18 18 18 1 1 1 3 3 3 18 18 18 2 2 19 19 20 20 2 2 21 21 22 22 3 3 7 7 3 3 6 6 4 4 5 5 5 5 23 23 6 6 24 24 7 7 25 25 1 1 13 13 1 1 12 12 11 11 27 27 11 11 28 28 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 3 4 18 12 13 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 23 9 23 10 24 10 24 10 25 10 25 9 26 9 26 8 26 8 26 15 27 15 27 16 28 16 28 14 29 14 29 14 30 14 30 12 29 12 29 13 30 13 30 31 32 33 31 32 -173.6468 67.5442 -54.3109 73.0231 -109.1299 -154.1139 83.2095 -36.7148 -29.7146 -152.3912 87.6845 88.4556 -34.2211 -154.1453 151.4366 33.8922 -85.7531 29.8742 -87.6702 152.6845 -88.3614 154.0943 34.4489 18.5163 -162.3849 140.234 -40.6672 -98.8632 80.2356 -18.9327 162.1308 98.0002 -80.9363 -140.7666 40.2969 0.2617 179.3085 -178.9263 0.1206 -179.1566 1.1504 -0.1387 -179.8317 178.8122 -1.4258 -0.0297 179.7322 0.069 -179.6197 179.7637 0.0751 -0.0397 179.6863 -179.8029 -0.0769 0.0202 -179.7063 179.7092 -0.0173 178.7478 -0.1744 0.8961 -178.0261 -178.0413 1.7506 -0.1702 179.6218 -0.7139 -179.9366 178.2017 -1.021 -0.7607 179.5427 179.4494 -0.2472 -0.1983 179.0237 178.9432 -1.8348 0.9359 -179.3678 -178.205 1.4913 152.5329 -87.914 31.5685 -28.3509 91.2023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.23619999999988 AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.831538 0.000000 2.716283 1.544877 0.000000 2.792200 1.543874 2.496735 0.000000 3.773489 2.415499 1.503699 2.408153 0.000000 3.805333 2.415454 2.409115 1.503284 1.418266 0.000000 5.035686 3.776613 2.601050 3.720294 1.386689 2.437946 0.000000 5.083687 3.776813 3.720951 2.601718 2.437484 1.386785 2.834034 0.000000 6.061066 4.760642 3.844359 4.273324 2.401234 2.783096 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4.711874 5.064604 5.863715 7.321314 6.413908 7.063708 8.765908 2.431575 0.000000 2.840417 2.203585 1.110051 2.958168 2.176150 3.011048 3.119557 4.292912 4.366112 4.835143 4.527911 5.347264 5.362453 7.303484 6.691722 6.707947 8.795548 3.078782 1.783835 0.000000 2.920442 2.195427 2.950867 1.108748 3.005295 2.179160 4.288166 3.131219 4.836517 4.373833 3.488229 4.540272 3.654815 5.612311 5.485095 4.790052 6.947223 3.071292 4.001410 3.029632 0.000000 3.387567 2.226691 3.424945 1.103614 3.309463 2.216778 4.568401 2.958997 4.965035 4.317059 3.256066 3.816357 3.589031 4.806085 4.545058 4.368429 6.015427 2.431095 4.245273 4.009212 1.783200 0.000000 5.784520 4.307516 2.941585 4.598384 2.182938 3.455609 1.096370 3.948434 2.185477 3.452054 7.160821 7.611688 8.085279 9.635613 8.855411 9.271336 11.015714 4.613807 2.902622 3.278560 5.103811 5.465755 0.000000 5.863247 4.308757 4.599976 2.946232 3.454173 2.182662 3.948409 1.096345 3.452278 2.185472 6.127374 6.690349 6.317495 7.524295 7.352557 7.029625 8.545900 4.609554 5.461826 5.112196 3.296551 2.906634 5.044761 0.000000 7.507648 5.787677 4.817115 5.423782 3.430025 3.915560 2.181171 3.448933 1.096007 2.177967 8.583575 9.036108 9.288907 10.713430 10.092468 10.328759 11.952952 6.043239 5.089974 5.225408 5.911365 6.049824 2.514938 4.352951 0.000000 7.537723 5.787940 5.422669 4.820142 3.913747 3.430827 3.448428 2.181323 2.177628 1.096015 8.177063 8.666756 8.582201 9.839005 9.474900 9.410510 10.904511 6.041396 6.043328 5.910479 5.235809 5.096296 4.352582 2.515039 2.501884 0.000000 2.968761 3.370941 4.580146 4.363529 5.579342 5.477661 6.808383 6.640893 7.775249 7.702795 2.176650 1.095671 3.436144 3.457994 2.180802 3.913959 4.737057 2.730325 4.540313 5.156716 4.914481 4.158648 7.181807 6.899284 8.752513 8.638847 0.000000 2.943793 4.017512 5.266256 3.872241 5.998555 5.355591 7.384117 6.316769 8.107886 7.647084 2.173499 3.434810 1.095032 3.458874 3.914128 2.183528 4.739231 4.524974 6.000316 5.175076 3.335481 3.758696 8.033293 6.218633 9.190256 8.463610 4.337918 0.000000 5.014783 5.426618 6.833752 5.920240 7.593385 7.137815 8.842260 8.045049 9.589901 9.234724 3.438670 2.172089 3.915994 2.179866 1.096949 3.430938 2.762379 4.775964 6.926674 7.432035 6.394609 5.291473 9.365827 7.994591 10.592024 10.019005 2.502964 5.011012 0.000000 5.002123 5.867350 7.327204 5.594612 7.930320 7.073902 9.318019 7.814515 9.891855 9.222875 3.438287 3.915456 2.172955 2.178780 3.431188 1.096903 2.762606 6.004075 7.973498 7.456529 5.302624 5.015175 10.055577 7.453708 10.987145 9.905616 5.010714 2.506685 4.342124 0.000000 6.708843 7.484189 9.018774 7.394178 9.648451 8.818902 11.012861 9.516534 11.579477 10.901103 4.895330 4.619964 4.114829 2.181697 3.435868 2.718029 1.104150 7.282986 9.475739 9.335260 7.376463 6.636045 11.724930 9.118461 12.658379 11.545018 5.570242 4.820053 3.763515 2.508567 0.000000 6.689782 7.018515 8.571272 6.815178 9.002069 8.093427 10.290465 8.644888 10.728872 9.981961 4.868558 4.346613 4.360507 2.176837 3.075573 3.098888 1.107599 6.643062 9.007146 9.075405 7.014821 5.897718 11.055968 8.193077 11.773962 10.549495 5.182523 5.198875 3.179850 3.218714 1.780788 0.000000 6.712620 7.357561 8.868522 7.516108 9.553634 8.861640 10.869218 9.621955 11.498164 10.932444 4.895577 4.120350 4.615108 2.181942 2.730522 3.425589 1.104378 6.912056 9.139218 9.334387 7.740051 6.746285 11.503707 9.334723 12.543286 11.615239 4.824124 5.565995 2.530769 3.748042 1.787114 1.780297 0.000000 1.0231189 0.1805139 0.1658423 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9591 NPrTT= 47990 LenC2= 8357 LenP2D= 26791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.87D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.12312945983 -1016.22624313443 -0.103113674598 -1016.40911981563 -0.182876681203 -1016.40674461923 0.002375196402 -1016.41759159879 -0.010846979563 -1016.41948369233 -0.001892093541 -1016.41950493839 -0.000021246062 -1016.41950953445 -0.000004596052 -1016.41936092885 0.000148605592 -1016.41936101485 -0.000000085993 -1016.41936115803 -0.000000143179 -1016.41936141207 -0.000000254040 -1016.41936141661 -0.000000004543 -1016.41936141671 -0.000000000102 -1016.41936141679 -0.000000000081 -1016.41936141678 0.000000000010 -1016.41936142 16 1.012916876275e+03 -4.762659653578e+03 1.542768522753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83430159e-01 6.44155212e-01 4.26067516e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011048459 -0.037038525 -0.015086587 -0.001633293 0.007496271 0.010922500 -0.007263229 -0.008358817 0.007189784 0.002143455 0.013541065 -0.001486349 0.011203456 0.005964576 -0.000830000 0.004521847 -0.010023905 0.006474350 -0.009211913 -0.002387050 0.000126176 -0.005634728 0.006560878 -0.004074689 -0.010032541 -0.007948889 0.002777787 -0.002041426 0.011557506 -0.005863743 0.004477129 0.004058203 -0.000468827 0.002787735 -0.001235768 0.009711801 0.001794644 0.005848113 -0.008574180 0.006601505 0.001961689 -0.000373266 0.001118706 -0.000015636 0.003448602 0.002058882 0.001735195 -0.002542887 0.011296995 0.005308408 0.001116702 -0.000490809 -0.001972851 -0.004396629 0.000438172 -0.000367011 0.000542219 0.002673622 0.001307668 -0.000276547 0.001179170 -0.002192523 0.001476311 0.000340025 0.001030727 0.000673325 -0.002424492 -0.005640947 0.002610814 0.002314958 0.005820195 -0.002437617 -0.005484009 -0.000278274 -0.000233811 -0.004051128 0.003278945 -0.001772338 -0.002455369 -0.002923217 0.000941025 -0.002738497 -0.001193087 -0.001404521 0.003783834 -0.000496369 0.004344391 0.002957370 0.003089825 -0.003799139 0.000766875 0.001003894 -0.003974016 0.000607989 0.004595680 0.001895738 0.001443525 -0.002085970 0.003343616 0.037038525 0.006311003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.43290903316 -1016.43313997655 -0.000230943392 -1016.43313969141 0.000000285137 -1016.43314066897 -0.000000977557 -1016.43315733419 -0.000016665223 -1016.43315757513 -0.000000240935 -1016.43315748185 0.000000093282 -1016.43315768336 -0.000000201517 -1016.43315768862 -0.000000005261 -1016.43315768878 -0.000000000156 -1016.43315768883 -0.000000000045 -1016.43315768880 0.000000000029 -1016.43315769 12 1.011990980375e+03 -4.725795517453e+03 1.524835768958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74104 1.22735 0.97793 1.00784 1.06928 0.88623 1.78842 1.79742 1.80948 0.21244 0.21160 0.20943 0.57202 0.67998 0.83841 0.29399 0.61881 0.88014 1.17447 0.81402 0.71639 0.74560 0.82126 0.83498 0.90533 0.10906 0.10850 0.25219 1.17426 0.81416 0.72103 0.66521 0.83766 0.90222 0.93560 0.09743 0.14588 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6936 1.9098 0.6639 2.1376 -95.2627 -108.2278 -104.6438 8.0589 -0.4434 -3.8300 7.4488 -5.5164 -1.9324 8.0589 -0.4434 -3.8300 -15.0411 56.6837 9.0430 -30.6746 46.4641 19.0833 19.9242 8.7883 1.6799 6.2467 -6839.9132 -1132.9292 -450.1069 132.6555 -104.7955 6.7400 -0.5048 -36.5222 6.9331 -1356.1039 -1304.2543 -273.9268 -30.2267 -5.6610 22.2627 0 -1016.4331577 5.378E-9 7.943E-6 5.5379813,-4.1012917,-1.4366895,5.9916253,-0.329678,-2.847527 C01 [X(C16H16S1)] 0.272868 0.7513823 0.2611979 @ -0.000008522 -0.000002613 0.000015416 0.000024044 0.000024509 0.000002343 -0.000015169 0.000007702 -0.000016976 -0.000020269 -0.000002101 0.000003647 -0.000003368 -0.000004007 -0.000000120 0.000014309 -0.000004651 -0.000002061 -0.000000763 0.000005898 -0.000005224 -0.000005674 0.000002910 0.000001282 0.000001207 -0.000000738 0.000004178 0.000004397 0.000003318 -0.000016129 0.000013091 0.000001987 -0.000005741 0.000009267 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AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000253576 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18399.inp" -scrdir="/scratch/" chk=000253576-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 000253576 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000098 0.000021 0.158559 0.030145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.183379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.5355935926 210 484 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.23619999999988 AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.903101 0.000000 2.846487 1.556454 0.000000 2.919403 1.555859 2.475031 0.000000 4.079997 2.398733 1.524873 2.416580 0.000000 4.110554 2.398843 2.418245 1.524964 1.421606 0.000000 5.411651 3.768649 2.649529 3.753017 1.408414 2.458140 0.000000 5.459143 3.769238 3.753627 2.652735 2.456532 1.408662 2.852075 0.000000 6.495234 4.756144 3.901619 4.329008 2.435239 2.819592 1.417642 2.459273 0.000000 6.514774 4.756179 4.327822 3.903931 2.817773 2.436151 2.458895 1.417720 1.415557 0.000000 1.847561 2.869318 4.282010 3.402839 5.235910 4.851512 6.627158 6.012706 7.518821 7.257777 0.000000 2.842797 3.469257 4.873868 4.158499 5.798284 5.468249 7.120979 6.576873 8.003974 7.769247 1.414942 0.000000 2.829563 3.845724 5.256669 3.886844 6.039168 5.411695 7.446916 6.407762 8.199129 7.750980 1.413944 2.444239 0.000000 4.702537 5.390188 6.919792 5.486815 7.614909 6.911579 8.977604 7.753116 9.640524 9.097706 2.855333 2.467092 2.467358 0.000000 4.158654 4.719809 6.189627 5.135368 6.975598 6.464517 8.292092 7.415113 9.052956 8.666920 2.448934 1.412383 2.819101 1.419956 0.000000 4.150367 5.008071 6.499599 4.928581 7.184496 6.427241 8.581033 7.278171 9.235504 8.662360 2.448868 2.818611 1.413686 1.418686 2.434052 0.000000 6.221330 6.830683 8.373562 6.813099 8.981558 8.188201 10.318544 8.896843 10.889548 10.247901 4.373987 3.860110 3.860980 1.518876 2.557398 2.557170 0.000000 2.460297 1.104386 2.193244 2.191467 2.881116 2.879189 4.114839 4.111896 5.051292 5.049869 2.935682 3.053618 4.089794 5.132061 4.247175 5.047205 6.502479 0.000000 3.281368 2.226645 1.103620 3.423455 2.215796 3.307784 2.954620 4.564050 4.311376 4.959042 4.711873 5.064604 5.863716 7.321314 6.413908 7.063708 8.765908 2.431575 0.000000 2.840417 2.203585 1.110050 2.958167 2.176149 3.011047 3.119557 4.292912 4.366112 4.835143 4.527910 5.347264 5.362453 7.303484 6.691721 6.707947 8.795548 3.078781 1.783835 0.000000 2.920442 2.195428 2.950867 1.108748 3.005295 2.179161 4.288167 3.131219 4.836517 4.373834 3.488229 4.540272 3.654815 5.612311 5.485095 4.790052 6.947223 3.071292 4.001410 3.029632 0.000000 3.387567 2.226691 3.424944 1.103614 3.309464 2.216779 4.568401 2.958998 4.965035 4.317060 3.256065 3.816357 3.589032 4.806084 4.545057 4.368429 6.015427 2.431094 4.245273 4.009212 1.783200 0.000000 5.784519 4.307516 2.941585 4.598384 2.182937 3.455608 1.096369 3.948434 2.185477 3.452054 7.160820 7.611688 8.085279 9.635613 8.855411 9.271336 11.015713 4.613807 2.902621 3.278560 5.103811 5.465755 0.000000 5.863248 4.308758 4.599976 2.946233 3.454173 2.182662 3.948409 1.096345 3.452277 2.185472 6.127375 6.690349 6.317496 7.524295 7.352557 7.029625 8.545900 4.609555 5.461826 5.112196 3.296552 2.906635 5.044760 0.000000 7.507648 5.787678 4.817115 5.423782 3.430026 3.915560 2.181171 3.448933 1.096007 2.177967 8.583575 9.036108 9.288908 10.713430 10.092468 10.328760 11.952952 6.043240 5.089974 5.225408 5.911366 6.049824 2.514939 4.352951 0.000000 7.537724 5.787940 5.422669 4.820142 3.913747 3.430827 3.448428 2.181323 2.177627 1.096015 8.177063 8.666757 8.582202 9.839005 9.474900 9.410510 10.904511 6.041396 6.043328 5.910479 5.235809 5.096297 4.352582 2.515039 2.501884 0.000000 2.968762 3.370941 4.580146 4.363529 5.579342 5.477661 6.808384 6.640894 7.775250 7.702795 2.176650 1.095671 3.436144 3.457994 2.180802 3.913959 4.737057 2.730325 4.540314 5.156717 4.914481 4.158647 7.181807 6.899284 8.752513 8.638847 0.000000 2.943794 4.017513 5.266256 3.872241 5.998555 5.355592 7.384118 6.316770 8.107886 7.647085 2.173499 3.434810 1.095032 3.458874 3.914128 2.183528 4.739230 4.524974 6.000317 5.175077 3.335482 3.758696 8.033293 6.218634 9.190257 8.463611 4.337919 0.000000 5.014784 5.426619 6.833753 5.920241 7.593386 7.137816 8.842261 8.045050 9.589902 9.234724 3.438671 2.172089 3.915995 2.179867 1.096950 3.430938 2.762379 4.775965 6.926675 7.432036 6.394610 5.291473 9.365827 7.994591 10.592025 10.019006 2.502964 5.011013 0.000000 5.002124 5.867350 7.327203 5.594612 7.930320 7.073903 9.318019 7.814515 9.891855 9.222875 3.438287 3.915455 2.172955 2.178780 3.431188 1.096903 2.762605 6.004075 7.973498 7.456529 5.302624 5.015175 10.055576 7.453708 10.987145 9.905617 5.010714 2.506685 4.342124 0.000000 6.708844 7.484189 9.018774 7.394178 9.648451 8.818902 11.012861 9.516534 11.579476 10.901103 4.895330 4.619964 4.114828 2.181697 3.435868 2.718028 1.104150 7.282986 9.475739 9.335260 7.376463 6.636044 11.724930 9.118461 12.658379 11.545018 5.570241 4.820052 3.763515 2.508567 0.000000 6.689783 7.018516 8.571272 6.815178 9.002069 8.093428 10.290465 8.644889 10.728872 9.981961 4.868559 4.346613 4.360508 2.176837 3.075574 3.098888 1.107599 6.643062 9.007147 9.075405 7.014821 5.897719 11.055968 8.193078 11.773962 10.549496 5.182523 5.198875 3.179850 3.218713 1.780788 0.000000 6.712621 7.357562 8.868522 7.516108 9.553634 8.861641 10.869218 9.621955 11.498164 10.932444 4.895578 4.120350 4.615109 2.181942 2.730523 3.425589 1.104378 6.912056 9.139219 9.334387 7.740051 6.746285 11.503707 9.334723 12.543287 11.615239 4.824124 5.565995 2.530770 3.748042 1.787114 1.780297 0.000000 C16H16S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.23619999999988 AuxInfo=1/0/N:17,9,10,7,8,15,16,12,13,3,4,14,5,6,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:33SCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s1;s11;s11;;s12s14;s13s14;s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0231187 0.1805139 0.1658423 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= 9591 NPrTT= 47990 LenC2= 8357 LenP2D= 26791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.87D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1016.15378347152 -1016.24242416931 -0.088640697785 -1016.41955083888 -0.177126669573 -1016.41919194902 0.000358889863 -1016.43046919916 -0.011277250140 -1016.43307980057 -0.002610601407 -1016.43311284852 -0.000033047957 -1016.43312008392 -0.000007235392 -1016.43313899444 -0.000018910528 -1016.43313887740 0.000000117049 -1016.43313920795 -0.000000330551 -1016.43313936610 -0.000000158152 -1016.43313937749 -0.000000011391 -1016.43313937768 -0.000000000186 -1016.43313937773 -0.000000000052 -1016.43313937772 0.000000000010 -1016.43313938 16 1.011991065882e+03 -4.725795695226e+03 1.524835896374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139793. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.91D+02 6.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.53D+01 1.63D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.18D-01 7.03D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 8.84D-05 1.16D-03. 67 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 1.53D-08 1.01D-05. 6 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.07D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 5.27D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.127 19.258 164.047 -6.726 -9.212 133.472 400.325 52.372 321.080 -20.921 -26.501 267.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1905.500S 2018-02-12T13:01:28.000+01:00 -88.07280 -9.93336 -9.93201 -9.92070 -9.91067 -9.90979 -9.90794 -9.90793 -9.90754 -9.90731 -9.90503 -9.90292 -9.90265 -9.90232 -9.90204 -9.89989 -9.89602 -7.67393 -5.69729 -5.69269 -5.68266 -0.79485 -0.78446 -0.74409 -0.71535 -0.68262 -0.67790 -0.67198 -0.63427 -0.62655 -0.59638 -0.55173 -0.54026 -0.52357 -0.51432 -0.50876 -0.45366 -0.44384 -0.42882 -0.41728 -0.40699 -0.39873 -0.39217 -0.37653 -0.37611 -0.37026 -0.36187 -0.36092 -0.34710 -0.34427 -0.33327 -0.32677 -0.31781 -0.30469 -0.30165 -0.29880 -0.29375 -0.28744 -0.27014 -0.22957 -0.22094 -0.21965 -0.20856 -0.18721 -0.04628 -0.04206 -0.03547 -0.03005 0.01926 0.03561 0.07868 0.08844 0.09594 0.09697 0.10896 0.11184 0.11317 0.11694 0.13409 0.13557 0.14156 0.14745 0.15138 0.15246 0.15674 0.16467 0.17118 0.18008 0.18226 0.18587 0.18945 0.20109 0.21140 0.21855 0.23478 0.23611 0.24330 0.24688 0.25286 0.26092 0.26757 0.26996 0.28156 0.30042 0.30183 0.30754 0.31829 0.32199 0.32803 0.32880 0.33887 0.34959 0.35585 0.35898 0.36814 0.37052 0.37885 0.38504 0.39001 0.39693 0.39769 0.40588 0.41034 0.41499 0.41846 0.42183 0.42503 0.42998 0.43576 0.43951 0.44436 0.45852 0.46205 0.47903 0.48965 0.49627 0.50409 0.52416 0.53920 0.54716 0.56980 0.58871 0.60113 0.61014 0.62201 0.62688 0.63178 0.63700 0.67158 0.67737 0.69915 0.72353 0.73707 0.74835 0.77309 0.77906 0.79058 0.81734 0.88467 0.89056 0.92066 0.92969 0.94077 0.94764 0.95504 0.96344 0.97265 0.99356 0.99983 1.02732 1.03579 1.07330 1.07505 1.08655 1.09687 1.13059 1.14662 1.16288 1.16515 1.19144 1.19976 1.20870 1.26782 1.28790 1.32897 1.40069 1.41922 1.46306 1.47158 5.16903 5.18645 5.27462 7.48417 22.29399 22.33298 22.52098 22.53210 22.56648 22.57045 22.58201 22.61276 22.65037 22.65605 22.67307 22.68498 22.68775 22.70815 22.77967 22.79448 191.73747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.178239 -0.481811 -0.545588 -0.486481 0.300409 0.294899 -0.429507 -0.431636 -0.230127 -0.229855 -0.173979 -0.219044 -0.252432 0.444242 -0.376647 -0.381906 -0.803914 0.287183 0.238290 0.237790 0.240969 0.238438 0.240736 0.240988 0.224883 0.224459 0.246881 0.252007 0.231542 0.232205 0.226169 0.236303 0.226295 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 S C C C C C C C C C C C C C C C C 0.178239 -0.194628 -0.069509 -0.007074 0.300409 0.294899 -0.188771 -0.190648 -0.005244 -0.005396 -0.173979 0.027836 -0.000426 0.444242 -0.145105 -0.149700 -0.115146 0.00000 2.79548731e-01 7.36465198e-01 2.94348102e-01 2.60126575e+02 1.92579992e+01 1.64047171e+02 -6.72615423e+00 -9.21248452e+00 1.33472056e+02 -11.4823 -6.3238 -0.0014 0.0009 0.0020 2.3693 16.0316 21.7296 25.8678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0624 21.6315 24.7741 34.6338 76.3853 116.8201 176.5103 185.7051 231.3343 240.2334 273.8922 331.4565 357.3147 372.9129 405.6453 409.5201 419.2245 466.4953 498.8611 513.1589 571.6989 579.9190 609.7344 631.9207 709.3762 712.8810 729.8807 750.9886 787.3936 797.2014 822.3896 840.7483 848.5306 868.2262 910.1859 912.5964 935.6833 954.4644 974.5621 984.9538 985.5540 1003.8348 1006.4722 1022.6167 1047.0702 1054.6686 1076.9664 1099.5157 1113.4332 1125.1073 1164.7347 1169.7074 1171.9110 1186.3197 1213.3458 1219.7203 1226.1105 1244.1230 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