Gaussian 09 GINC-KIMIK2020 CBGUSER 000277909 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.2055999999999 0 1 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25944.inp" -scrdir="/scratch/" chk=000277909.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277909 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 32 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 2 3 4 7 5 22 6 8 9 10 11 15 18 19 16 20 21 13 23 14 24 13 14 17 25 26 27 28 29 30 31 32 33 34 35 1.4527 1.4419 1.7453 1.7152 1.3681 1.0306 1.3033 1.5132 1.5101 1.4008 1.3997 1.5268 1.109 1.1118 1.5267 1.1099 1.1099 1.3936 1.0972 1.3955 1.0965 1.407 1.4052 1.492 1.088 1.088 1.0956 1.0958 1.0986 1.0975 1.0969 1.0959 1.0989 1.0989 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 5 4 5 5 8 1 1 10 6 6 6 15 15 18 6 6 6 16 16 20 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 8 27 27 28 9 9 9 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 7 4 7 7 5 22 22 6 8 9 9 10 11 11 15 18 19 18 19 19 16 20 21 20 21 21 13 23 23 14 24 24 14 17 17 12 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.8145 101.3534 110.2524 109.4239 110.7514 104.9937 112.6415 121.1661 120.863 122.9298 115.9864 127.0369 116.9766 119.7827 120.3554 119.8613 111.1499 109.1898 110.4357 110.6293 109.5707 105.7287 111.2087 110.3326 110.1648 110.3549 109.8136 104.779 120.2442 119.8875 119.8675 120.1713 120.0538 119.7748 119.5936 120.1556 120.246 120.0387 119.8931 120.0682 120.0903 119.7934 120.1163 112.045 111.1301 111.1048 107.6181 107.2638 107.4569 111.8847 111.3745 111.2439 106.9269 107.6145 107.5609 112.5597 112.5578 110.57 106.9397 106.937 106.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 4 4 1 22 4 4 5 5 5 9 9 9 5 5 5 8 8 8 1 1 11 11 1 1 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 23 23 7 7 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 5 22 5 22 5 22 10 11 10 11 10 11 6 6 8 9 15 18 19 15 18 19 16 20 21 16 20 21 13 23 13 23 14 24 14 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 33 34 35 33 34 35 176.0109 -29.587 -57.6852 96.7169 61.2214 -144.3765 -5.8327 173.8932 -139.3975 40.3283 102.5915 -77.6826 166.0168 11.5276 177.1027 -2.7714 102.5076 -135.173 -19.3247 -77.6052 44.7142 160.5625 79.2929 -43.5061 -158.7129 -100.5801 136.621 21.4141 179.4351 -0.2567 -0.2921 -179.9839 -179.4569 0.6166 0.2687 -179.6578 60.8814 -178.6824 -59.0851 -60.6004 59.8358 179.4331 -176.784 -56.3478 63.2495 -57.9214 61.6923 -178.3222 64.8647 -175.5216 -55.5361 179.8807 -60.5056 59.4799 0.2116 -179.7226 179.9035 -0.0307 -0.1655 179.7925 179.7613 -0.2808 -0.107 179.8271 -179.317 0.617 0.0839 -179.8739 179.2933 -0.6645 -150.9942 -30.0492 89.4781 29.8009 150.746 -89.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9044 LenP2D= 28454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.29D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00411 0.00457 0.00461 0.00656 0.00870 0.00877 0.01489 0.01555 0.01807 0.01869 0.02026 0.02074 0.02083 0.02104 0.02115 0.02128 0.02138 0.02570 0.04139 0.04223 0.05361 0.05426 0.05498 0.05531 0.05604 0.05641 0.05793 0.07157 0.07316 0.09026 0.09366 0.09589 0.10796 0.12052 0.12377 0.12770 0.12913 0.13819 0.15760 0.15937 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16027 0.16042 0.16097 0.16164 0.17295 0.19110 0.21987 0.22007 0.22219 0.23207 0.23928 0.24599 0.24992 0.25021 0.25142 0.25668 0.26861 0.29618 0.29792 0.30349 0.31241 0.32208 0.32488 0.32619 0.32695 0.32816 0.33335 0.33518 0.33803 0.33819 0.33890 0.33991 0.34003 0.34062 0.34073 0.34158 0.34186 0.34422 0.35043 0.35069 0.41299 0.41817 0.43213 0.45013 0.45351 0.45839 0.46606 0.49828 0.56855 0.71354 0.96519 RFO step: Lambda=-2.95345488D-07. 1 2 3 0.00194256 0.00000233 0.00000000 0.00000160 0.00000139 0.00000139 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 3.07789 3.07485 3.68516 3.53855 2.61877 1.98034 2.49660 2.86433 2.87720 2.65236 2.65187 2.93410 2.09657 2.08575 2.93832 2.10213 2.08659 2.66772 2.06854 2.66819 2.06751 2.68481 2.68383 2.86805 2.07127 2.07127 2.08957 2.08788 2.08622 2.08699 2.08738 2.08718 2.08577 2.08570 2.09241 2.12666 1.77805 1.92000 1.95125 1.89100 1.76085 1.92195 1.80991 2.06417 2.10342 2.03723 2.15730 2.08807 2.06299 2.06157 2.15844 1.96447 1.90762 1.89068 1.90423 1.91530 1.87964 1.95588 1.92467 1.90877 1.90067 1.91713 1.85395 2.05223 2.10305 2.12780 2.05152 2.10161 2.13000 2.07282 2.10500 2.10509 2.11526 2.08118 2.08675 2.11609 2.08126 2.08583 1.95109 1.92592 1.92906 1.87982 1.88652 1.88945 1.93609 1.93409 1.93076 1.88255 1.89234 1.88631 1.94723 1.94807 1.93252 1.88797 1.87229 1.87236 -2.97516 -0.75025 -0.67709 1.54783 1.32953 -2.72874 -0.35989 2.76178 -2.72359 0.39808 1.50833 -1.65318 2.71203 0.63671 3.09919 -0.00558 1.92522 -2.23921 -0.19575 -1.25166 0.86709 2.91056 1.26038 -0.86002 -2.89259 -1.84337 2.31942 0.28684 3.12164 -0.00420 0.00115 -3.12469 -3.12376 0.00747 -0.00326 3.12798 1.03407 3.12567 -1.06814 -1.08661 1.00499 3.09437 3.14097 -1.05061 1.03877 -1.00048 1.09015 -3.10120 1.13364 -3.05891 -0.96708 -3.12591 -1.03529 1.05655 0.00115 -3.13988 3.12676 -0.01428 0.00312 -3.13674 -3.12793 0.01540 -0.00122 3.13981 -3.11803 0.02301 -0.00099 3.13886 3.11582 -0.02752 -2.63641 -0.52184 1.56279 0.53043 2.64500 -1.55356 -0.00009 0.00010 0.00002 0.00013 -0.00004 0.00009 -0.00009 0.00000 0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00011 -0.00003 -0.00001 0.00016 0.00007 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00001 0.00003 0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00002 -0.00081 0.00056 -0.00049 -0.00002 -0.00007 -0.00001 -0.00018 -0.00011 -0.00008 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00002 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0.00007 0.00008 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00011 -0.00014 -0.00012 -0.00010 -0.00013 -0.00011 -0.00014 0.00008 0.00037 0.00049 -0.00010 0.00010 0.00001 -0.00003 0.00019 -0.00003 -0.00004 -0.00007 0.00001 0.00001 0.00004 0.00010 -0.00004 0.00007 -0.00001 0.00009 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00000 0.00002 0.00005 0.00005 0.00004 0.00002 0.00005 0.00004 0.00005 0.00004 0.00010 0.00017 -0.00005 -0.00018 -0.00010 0.00007 0.00044 -0.00007 0.00033 0.00088 0.00017 0.00001 -0.00022 -0.00005 -0.00012 0.00017 -0.00013 0.00015 0.00000 0.00009 -0.00008 -0.00003 0.00017 -0.00011 -0.00003 0.00008 -0.00008 -0.00005 -0.00012 0.00004 0.00008 -0.00008 0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00006 -0.00003 0.00003 0.00006 -0.00008 -0.00001 -0.00002 0.00001 0.00013 -0.00010 0.00002 -0.00007 0.00005 -0.00003 0.00001 0.00000 0.00013 -0.00007 -0.00003 -0.00006 -0.00069 -0.00007 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0.00002 0.00005 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00050 -0.00060 -0.00056 -0.00050 -0.00061 -0.00057 3.07768 3.07491 3.68472 3.53960 2.61819 1.98042 2.49654 2.86429 2.87721 2.65222 2.65175 2.93406 2.09656 2.08577 2.93835 2.10220 2.08657 2.66782 2.06853 2.66831 2.06748 2.68482 2.68381 2.86805 2.07124 2.07125 2.08956 2.08790 2.08624 2.08701 2.08736 2.08720 2.08579 2.08572 2.09242 2.12669 1.77829 1.91989 1.95097 1.89102 1.76098 1.92263 1.81033 2.06482 2.10449 2.03750 2.15723 2.08785 2.06275 2.06146 2.15878 1.96424 1.90780 1.89082 1.90432 1.91519 1.87959 1.95589 1.92469 1.90879 1.90069 1.91709 1.85392 2.05203 2.10315 2.12790 2.05136 2.10181 2.12997 2.07294 2.10497 2.10501 2.11524 2.08123 2.08672 2.11602 2.08134 2.08583 1.95108 1.92604 1.92895 1.87984 1.88649 1.88948 1.93616 1.93402 1.93084 1.88250 1.89232 1.88630 1.94726 1.94812 1.93263 1.88785 1.87227 1.87231 -2.97625 -0.74987 -0.67814 1.54823 1.32845 -2.72836 -0.35884 2.76267 -2.72250 0.39901 1.50966 -1.65201 2.71338 0.63648 3.09964 -0.00407 1.92392 -2.24042 -0.19685 -1.25396 0.86488 2.90845 1.26082 -0.85962 -2.89218 -1.84186 2.32089 0.28833 3.12180 -0.00433 0.00150 -3.12463 -3.12386 0.00741 -0.00354 3.12773 1.03343 3.12512 -1.06865 -1.08739 1.00430 3.09372 3.14027 -1.05122 1.03819 -1.00143 1.08913 -3.10223 1.13274 -3.05989 -0.96806 -3.12687 -1.03631 1.05552 0.00093 -3.14007 3.12683 -0.01417 0.00322 -3.13662 -3.12787 0.01547 -0.00116 3.13983 -3.11798 0.02302 -0.00098 3.13886 3.11583 -0.02752 -2.63691 -0.52244 1.56222 0.52993 2.64439 -1.55413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000028 0.007602 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.774381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 17 2 3 4 7 5 22 6 8 9 10 11 15 18 19 16 20 21 13 23 14 24 13 14 17 25 26 27 28 29 30 31 32 33 34 35 1.6288 1.6271 1.9501 1.8725 1.3858 1.048 1.3211 1.5157 1.5225 1.4036 1.4033 1.5527 1.1095 1.1037 1.5549 1.1124 1.1042 1.4117 1.0946 1.4119 1.0941 1.4207 1.4202 1.5177 1.0961 1.0961 1.1058 1.1049 1.104 1.1044 1.1046 1.1045 1.1037 1.1037 1.1073 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 1 1 5 4 5 5 8 1 1 10 6 6 6 15 15 18 6 6 6 16 16 20 7 7 13 7 7 14 13 13 14 10 10 12 11 11 12 8 8 8 27 27 28 9 9 9 30 30 31 12 12 12 33 33 34 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 7 4 7 7 5 22 22 6 8 9 9 10 11 11 15 18 19 18 19 19 16 20 21 20 21 21 13 23 23 14 24 24 14 17 17 12 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.8486 101.875 110.008 111.7984 108.3463 100.8891 110.1198 103.7005 118.2682 120.5172 116.7249 123.6041 119.6377 118.2004 118.1194 123.6696 112.5557 109.2987 108.3282 109.1044 109.7386 107.6953 112.0634 110.2755 109.3647 108.9006 109.8437 106.2235 117.5841 120.4958 121.9137 117.5434 120.4135 122.0403 118.764 120.6077 120.6129 121.1956 119.2427 119.5618 121.243 119.2475 119.5094 111.7895 110.3472 110.5272 107.7059 108.0897 108.2576 110.9301 110.8155 110.6242 107.8623 108.423 108.0774 111.5678 111.6163 110.725 108.1729 107.2746 107.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 7 7 2 2 3 3 4 4 1 22 4 4 5 5 5 9 9 9 5 5 5 8 8 8 1 1 11 11 1 1 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 23 23 7 7 24 24 14 14 17 17 13 13 17 17 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 7 7 7 7 7 7 5 5 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 5 22 5 22 5 22 10 11 10 11 10 11 6 6 8 9 15 18 19 15 18 19 16 20 21 16 20 21 13 23 13 23 14 24 14 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 33 34 35 33 34 -170.4642 -42.9862 -38.7941 88.6839 76.1765 -156.3455 -20.6204 158.2385 -156.0504 22.8085 86.4207 -94.7204 155.3876 36.4808 177.5702 -0.3198 110.3071 -128.2973 -11.2156 -71.7147 49.6808 166.7626 72.2142 -49.2755 -165.7334 -105.6175 132.8928 16.4349 178.8568 -0.2407 0.0661 -179.0315 -178.9783 0.4282 -0.1867 179.2198 59.2478 179.0878 -61.1996 -62.2583 57.5817 177.2942 179.9646 -60.1954 59.5171 -57.3232 62.4608 -177.6857 64.953 -175.2629 -55.4095 -179.1017 -59.3177 60.5357 0.0662 -179.9019 179.1501 -0.818 0.1787 -179.7217 -179.2175 0.8821 -0.0699 179.8981 -178.6497 1.3183 -0.0567 179.8435 178.5231 -1.5767 -151.0552 -29.8992 89.541 30.3913 151.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452730 0.000000 1.441894 2.491717 0.000000 1.745308 2.480884 2.607478 0.000000 2.599297 3.708705 3.029607 1.368138 0.000000 3.842588 4.819681 4.174285 2.347151 1.303325 0.000000 1.715201 2.603341 2.602596 2.745351 3.114530 4.381488 0.000000 4.938688 6.098295 5.060985 3.692313 2.390942 1.513179 5.155108 0.000000 4.658153 5.291801 5.090151 2.957736 2.519920 1.510097 5.461237 2.577444 0.000000 2.700198 2.920523 3.784558 3.661710 4.233601 5.427890 1.400814 6.256143 6.355400 0.000000 2.706987 3.892094 3.065782 3.419480 3.203591 4.354060 1.399742 4.714046 5.684161 2.423656 0.000000 4.518663 5.198830 5.206773 5.255452 5.225597 6.268603 2.803503 6.561402 7.482231 2.425855 2.426571 0.000000 3.997512 4.311171 4.943478 4.837657 5.167077 6.283718 2.423016 6.882901 7.309391 1.393609 2.799715 1.406971 0.000000 4.003184 5.023361 4.417209 4.657424 4.361608 5.381355 2.422827 5.514945 6.733032 2.798583 1.395486 1.405198 2.430408 0.000000 5.650375 6.848527 5.400074 4.554347 3.326682 2.507615 6.098642 1.526832 3.251723 7.339249 5.591903 7.663417 8.038728 6.478525 0.000000 5.149476 5.543906 5.927092 3.422419 3.265876 2.505872 5.726534 3.479267 1.526726 6.325713 6.091169 7.478801 7.179536 6.973723 4.497976 0.000000 6.010535 6.648624 6.656722 6.691347 6.569691 7.517620 4.295428 7.639337 8.744148 3.791856 3.793453 1.491995 2.512903 2.512519 8.758756 8.650637 0.000000 5.779298 6.840560 6.059778 4.390114 3.194749 2.150044 5.897428 1.108971 2.733556 6.860716 5.482281 7.069889 7.394357 6.133327 2.180399 3.266289 8.040638 0.000000 4.806038 6.082083 4.920280 3.856250 2.503443 2.168063 4.683035 1.111764 3.497152 5.776320 3.995068 5.736905 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4.711090 6.489950 6.754408 5.502891 2.187814 4.347105 7.592178 1.787045 0.000000 4.411935 4.851481 4.882510 2.748005 2.786918 2.174725 5.685049 3.429079 1.112398 6.350397 6.324915 8.058209 7.527677 7.505220 3.817875 2.185334 9.455030 3.833404 4.259776 0.000000 5.708381 6.420133 6.024148 3.923964 3.373636 2.156905 6.687752 2.673651 1.104175 7.406825 7.060467 8.741455 8.408678 8.107318 2.952723 2.191458 10.023280 2.667501 3.736585 1.772839 0.000000 2.422632 2.760677 3.332059 1.047950 2.096233 2.641146 3.789515 4.119976 2.641585 4.389223 4.688176 6.348052 5.678888 5.909377 4.849882 3.096025 7.812413 4.760349 4.478560 2.141856 3.670081 0.000000 2.930513 2.685963 4.403111 3.647679 4.644283 5.798124 2.174292 6.940620 6.306257 1.094623 3.456580 3.468566 2.196561 3.929901 8.091018 6.023981 4.747706 7.462751 6.688945 6.186309 7.403299 4.167640 0.000000 2.926652 4.425495 2.655322 3.804164 3.481141 4.643720 2.172736 4.951143 5.986224 3.455546 1.094080 3.469008 3.930212 2.197650 5.745836 6.545185 4.748386 5.777932 4.183019 6.137351 6.780046 4.701944 4.342978 0.000000 4.990596 5.129652 6.185008 5.621730 6.230459 7.351456 3.403895 8.180032 8.072105 2.169333 3.932544 2.180923 1.096067 3.439242 9.494280 7.619957 2.757045 8.549419 7.681178 8.211279 9.115525 6.366554 2.525981 5.026240 0.000000 4.989560 6.222095 5.092158 5.723843 5.416997 6.477158 3.403504 6.572724 7.822456 3.931673 2.169611 2.179889 3.438972 1.096068 7.591900 8.036031 2.755762 7.121653 5.630440 8.173247 8.614450 6.728370 5.025948 2.528101 4.346259 0.000000 6.308951 7.378508 6.015580 4.963653 3.935286 2.831687 7.258905 2.215409 3.022038 8.298450 7.230823 9.243972 9.229401 8.293173 1.105755 4.378861 10.490911 2.561738 3.118199 3.460202 2.379548 4.927749 8.541233 6.618993 10.110440 8.545490 0.000000 6.761321 8.090326 6.284237 5.648425 4.360725 3.503409 7.359925 2.196460 4.270460 8.489533 6.992079 8.960708 9.219758 7.878697 1.104860 5.461282 10.064959 2.509481 2.533137 4.883241 3.826282 5.910442 8.944553 6.267070 10.163073 7.905164 1.785085 0.000000 5.384961 6.656407 4.737307 4.520712 3.390104 2.826708 6.284748 2.198098 3.694493 7.499996 6.061703 8.278763 8.406631 7.168195 1.103980 5.124759 9.540993 3.104282 2.531065 3.955813 3.552327 4.681442 7.883778 5.280868 9.386310 7.334443 1.788729 1.789903 0.000000 4.497176 4.829879 5.606578 2.647902 2.992320 2.800092 5.036017 4.046934 2.205499 5.216322 5.811982 6.820025 6.148612 6.653787 5.191279 1.104388 8.049912 4.047100 4.577018 2.566583 3.112426 2.611497 4.990167 6.032793 6.609549 7.426426 5.133364 6.090528 5.570889 0.000000 5.829725 6.442802 6.678927 3.906189 3.610594 2.838479 6.220415 3.486333 2.204198 6.533012 6.689079 7.703725 7.280140 7.416747 4.623959 1.104593 8.801265 3.020112 4.167065 3.108888 2.538334 3.990283 6.497830 6.767393 7.779649 8.002951 4.485283 5.314843 5.325892 1.785541 0.000000 5.937569 6.156512 6.850874 4.050802 4.207831 3.507699 6.731456 4.530141 2.201685 6.974655 7.469035 8.598319 7.938139 8.369025 5.330869 1.104488 9.815532 4.317675 5.363498 2.500116 2.543163 3.674215 6.681172 7.558039 8.374709 9.087728 4.910994 6.193181 5.865625 1.791799 1.788061 0.000000 6.681957 7.592831 7.211588 7.217169 7.096221 8.085062 4.837199 8.249161 9.259455 4.615810 4.110493 2.180198 3.428013 2.718089 9.493232 9.077521 1.103743 8.548480 7.370269 9.704734 10.096179 8.221287 5.579398 4.836492 3.752167 2.512716 10.388466 9.788133 9.425353 8.348059 8.894899 10.067742 0.000000 6.683047 7.249455 7.555148 7.186473 7.368533 8.390358 4.838002 8.824180 9.350767 4.109523 4.618058 2.180773 2.717148 3.429513 10.176291 8.932844 1.103704 9.075035 8.099722 9.721004 10.279337 8.104160 4.834253 5.582178 2.511877 3.753006 10.954572 10.614104 10.149017 8.064571 8.817688 9.814211 1.787819 0.000000 6.639943 7.264779 7.210636 7.558019 7.713071 8.856221 4.807015 9.245050 9.958422 4.345242 4.342091 2.172288 3.078914 3.074785 10.437316 9.789846 1.107254 9.671687 8.425958 10.227336 10.892254 8.477859 5.191399 5.187788 3.188394 3.182068 11.292014 10.855478 10.234409 8.938882 9.782046 10.720088 1.780473 1.780482 0.000000 0.5751929 0.2159359 0.1977278 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= 208 209 209 209 209 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10153 NPrTT= 50496 LenC2= 8884 LenP2D= 27721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.12635389513 -1123.99616107409 0.130192821031 -1124.53621360327 -0.540052529176 -1124.57664239466 -0.040428791388 -1124.75775523656 -0.181112841902 -1124.78169338506 -0.023938148498 -1124.78631304136 -0.004619656307 -1124.78665722013 -0.000344178769 -1124.78668741262 -0.000030192484 -1124.78669233137 -0.000004918749 -1124.78656258321 0.000129748154 -1124.78656268419 -0.000000100982 -1124.78656277071 -0.000000086512 -1124.78656295135 -0.000000180649 -1124.78656297435 -0.000000022996 -1124.78656297521 -0.000000000861 -1124.78656297533 -0.000000000114 -1124.78656297531 0.000000000011 -1124.78656298 18 1.121974354954e+03 -5.395393073883e+03 1.770318886976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04375980e-01 1.83624606e+00 -1.36763709e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 7 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 1 1 0.019495428 0.071170596 -0.080488371 -0.035645307 -0.160192641 -0.072736090 0.031145473 0.017265754 0.188337642 0.035182809 0.018204832 -0.018109443 -0.007372527 0.009874792 0.000712106 0.004831403 0.011703070 0.002725141 -0.041343966 0.043866933 -0.018940849 -0.009197459 0.005691372 -0.005165732 0.004885928 -0.005891307 0.008257108 0.003196816 -0.019338720 -0.007596242 0.012793135 0.005516797 0.014496278 -0.003972627 0.004174495 -0.003656589 -0.000585991 0.001317002 0.000893384 0.000518061 -0.000747802 0.000463575 0.003740132 0.002674174 0.007503913 -0.000238875 -0.002223003 -0.010014702 -0.009579483 0.008617327 -0.003664082 0.002276034 -0.000225896 0.000331973 0.002162953 -0.005202706 -0.000185980 -0.000683469 -0.002181923 -0.000920256 -0.003955385 0.000369648 -0.000009235 -0.007942015 -0.008555719 0.001351849 0.001685822 0.000351896 0.001415118 -0.000498539 -0.001999766 -0.000903557 -0.003250474 -0.001113556 -0.003239450 -0.000127074 0.004487764 0.001476752 0.006345854 -0.002609536 -0.001226319 0.001752590 0.006255978 0.001299434 -0.002875731 -0.002018094 0.002130907 -0.004532591 -0.002380584 -0.000717285 0.000007027 0.005134551 -0.001432411 0.004563282 -0.002986523 -0.002934508 0.001767127 0.002985824 0.001489898 -0.001022963 -0.002077290 -0.003004560 -0.003525399 0.000082261 0.002060584 0.188337642 0.029134274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.86106299038 -1124.86123906027 -0.000176069891 -1124.86120519434 0.000033865925 -1124.86124230259 -0.000037108246 -1124.86124392940 -0.000001626807 -1124.86129054556 -0.000046616168 -1124.86128971900 0.000000826565 -1124.86129065820 -0.000000939202 -1124.86129077042 -0.000000112220 -1124.86129082944 -0.000000059015 -1124.86129083589 -0.000000006454 -1124.86129083656 -0.000000000667 -1124.86129083658 -0.000000000025 -1124.86129083662 -0.000000000041 -1124.86129084 14 1.120194687322e+03 -5.286200165004e+03 1.717272928184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|34 H 1S|2S|35 H 1S|2S 0.74108 1.22730 0.97865 1.00413 1.15143 0.58715 1.79769 1.79673 1.79576 0.21000 0.20846 0.20876 0.69779 0.70336 0.68935 0.53901 0.35771 0.34805 1.13287 0.85889 0.98043 1.01571 1.21374 0.86853 1.17682 0.50168 0.31346 0.48046 1.13288 0.85888 0.98214 1.01588 1.20965 1.20436 0.84036 0.49029 0.48854 0.29411 1.15981 0.83046 0.86484 0.90216 0.96460 0.89475 1.03418 0.28630 0.10322 0.45486 1.15985 0.83018 0.89618 0.75154 1.02765 0.91593 0.93906 0.15432 0.04878 0.27403 1.17448 0.81411 0.77008 0.35172 0.83193 0.89060 0.80078 0.00538 0.00302 0.16295 1.17444 0.81391 0.75134 0.57845 0.80820 0.86993 0.89883 0.06073 0.02481 0.05682 1.17427 0.81423 0.72558 0.65780 0.91757 0.86818 0.88683 0.15925 0.13456 0.13242 1.17425 0.81425 0.72281 0.65019 0.90539 0.90851 0.86229 0.20208 0.17508 0.07920 1.17439 0.81404 0.75644 0.53931 0.84630 0.91714 0.84872 0.06868 0.19080 0.08623 1.17440 0.81404 0.75763 0.53682 0.86438 0.86220 0.88344 0.13001 0.01055 0.19532 1.17446 0.81405 0.76307 0.38620 0.84191 0.87023 0.84671 0.00576 -0.09604 -0.05830 1.17440 0.81407 0.75328 0.54991 0.86019 0.87467 0.87476 0.17134 0.07252 0.21780 1.17440 0.81406 0.75312 0.55133 0.85161 0.89829 0.86018 0.11247 0.22090 0.12963 1.17427 0.81439 0.72695 0.68019 0.89139 0.92410 0.88297 0.17708 0.22797 0.17489 1.17425 0.81439 0.72410 0.69289 0.93223 0.92686 0.84273 0.21941 0.23316 0.11219 1.17419 0.81433 0.72359 0.73270 0.89515 0.91176 0.92757 0.17899 0.20863 0.23265 0.51092 0.28410 0.51033 0.25174 0.51059 0.28095 0.51344 0.25769 0.48682 0.21986 0.50732 0.21047 0.50667 0.20742 0.51445 0.24299 0.51443 0.24318 0.51177 0.28001 0.51057 0.26483 0.50966 0.25058 0.50873 0.24274 0.51020 0.26838 0.51044 0.26551 0.50940 0.26090 0.50944 0.26113 0.50554 0.25097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N 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 H H 0.957570 -0.542586 -0.517091 -0.495192 0.002471 0.194966 -0.037454 -0.470682 -0.494057 -0.242056 -0.228786 0.451945 -0.362936 -0.365992 -0.674191 -0.672215 -0.799541 0.204983 0.237926 0.208461 0.228861 0.293327 0.282213 0.285908 0.242561 0.242386 0.208221 0.224599 0.239756 0.248532 0.221418 0.224046 0.229702 0.229432 0.243495 0.00000 2.01290815e-01 1.76439528e+00 -1.39455156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5116 4.4846 -3.5446 5.7392 -80.4262 -116.1913 -115.6645 -7.1436 2.1105 7.9448 23.6678 -12.0973 -11.5705 -7.1436 2.1105 7.9448 -20.2040 66.4115 -40.9700 1.0210 28.5585 -35.0834 -12.9811 15.4715 -11.0023 -2.6496 -5195.1534 -1631.2849 -1092.6198 -84.5234 -31.4120 -37.0993 68.3920 -89.3384 68.5722 -1099.9978 -1065.9357 -425.0453 25.3856 -29.7173 10.5162 0 -1124.8612908 5.95E-9 5.784E-5 17.5964227,-8.994041,-8.6023817,-5.3111229,1.5690871,5.9067638 C01 [X(C12H18N2O2S1)] 0.2012908 1.7643953 -1.3945516 @ 0.000047954 -0.000222092 -0.000119584 0.000007653 0.000087046 0.000015380 0.000024833 0.000026422 0.000084555 -0.000049492 0.000148339 0.000134351 0.000141602 -0.000092256 -0.000186153 -0.000114325 0.000046789 0.000182899 -0.000177561 0.000129140 -0.000080842 0.000054676 -0.000017704 -0.000009953 0.000010506 0.000063282 -0.000089948 0.000043293 -0.000062673 0.000035091 0.000082351 -0.000074884 0.000026013 0.000021645 -0.000007102 0.000015534 -0.000024721 0.000012717 -0.000018531 -0.000038306 0.000048744 -0.000007208 -0.000025005 -0.000000852 -0.000038650 0.000014721 -0.000009023 0.000012794 0.000023473 -0.000029374 0.000031402 -0.000009510 0.000019535 0.000003284 -0.000000229 0.000005623 0.000004084 -0.000009840 -0.000022977 0.000023875 -0.000010221 -0.000007328 -0.000005326 0.000042302 -0.000084042 -0.000004943 0.000002629 0.000003242 -0.000001009 -0.000014772 0.000000818 0.000001629 0.000001079 0.000008822 0.000004002 -0.000004047 -0.000007206 -0.000004064 -0.000002606 -0.000003777 0.000009332 0.000010699 0.000002228 0.000008862 -0.000008707 -0.000006143 0.000010324 -0.000007953 0.000005218 -0.000016247 -0.000007926 0.000007873 0.000003690 0.000008414 0.000008412 -0.000016611 -0.000008386 0.000009683 0.000002516 -0.000006653 0.000012356 -0.000007903 -0.000017572 0.000001141 -0.000002645 236.2055999999999 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277909 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26692.inp" -scrdir="/scratch/" chk=000277909-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277909 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 32 16 16 14 14 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 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000086 0.075425 0.028821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.530840e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.8712417874 214 492 214 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628752 0.000000 1.627139 2.845579 0.000000 1.950104 2.786203 2.967674 0.000000 2.753640 3.994098 3.177790 1.385796 0.000000 3.984569 5.065974 4.278197 2.350583 1.321145 0.000000 1.872521 2.871620 2.841122 2.947691 3.415022 4.717968 0.000000 5.093893 6.373741 5.070279 3.716545 2.417432 1.515741 5.572434 0.000000 4.715748 5.389295 5.213617 2.868476 2.508013 1.522550 5.680539 2.626423 0.000000 2.821398 3.145751 4.086217 3.651815 4.366021 5.589305 1.403567 6.549853 6.343719 0.000000 2.820030 4.116797 3.109921 3.743329 3.700200 4.938743 1.403311 5.425999 6.166345 2.474517 0.000000 4.670012 5.442275 5.401548 5.406988 5.573126 6.723345 2.797655 7.220985 7.793078 2.467610 2.467950 0.000000 4.132056 4.538578 5.213699 4.856776 5.357259 6.531535 2.407877 7.303980 7.380813 1.411696 2.836479 1.420743 0.000000 4.131042 5.250616 4.499333 4.924057 4.835279 5.989513 2.407354 6.326700 7.229198 2.835608 1.411946 1.420222 2.444884 0.000000 5.850104 7.098838 5.460936 4.667419 3.455767 2.552193 6.613036 1.552660 3.289444 7.722707 6.416611 8.449365 8.565792 7.423249 0.000000 5.179265 5.632487 6.061522 3.238418 3.220525 2.552329 5.843339 3.604454 1.554891 6.179763 6.476589 7.656785 7.102811 7.357654 4.599453 0.000000 6.187279 6.908093 6.865128 6.859024 6.948788 8.026427 4.315147 8.390288 9.109858 3.856458 3.856686 1.517705 2.552978 2.552597 9.654141 8.875094 0.000000 5.933290 7.135952 6.082246 4.378593 3.186475 2.154043 6.266181 1.109455 2.828330 7.098203 6.139885 7.674591 7.752629 6.894930 2.183856 3.450881 8.742495 0.000000 4.919594 6.361358 4.801326 3.849573 2.470083 2.137255 5.099789 1.103733 3.520016 6.139988 4.711089 6.489950 6.754408 5.502890 2.187813 4.347105 7.592178 1.787045 0.000000 4.411936 4.851481 4.882510 2.748005 2.786918 2.174725 5.685050 3.429079 1.112399 6.350397 6.324915 8.058208 7.527678 7.505220 3.817875 2.185334 9.455029 3.833404 4.259776 0.000000 5.708382 6.420133 6.024149 3.923965 3.373636 2.156905 6.687753 2.673652 1.104174 7.406825 7.060467 8.741455 8.408678 8.107318 2.952723 2.191458 10.023280 2.667501 3.736585 1.772840 0.000000 2.422632 2.760676 3.332059 1.047950 2.096234 2.641146 3.789515 4.119976 2.641586 4.389223 4.688176 6.348052 5.678888 5.909376 4.849883 3.096025 7.812412 4.760349 4.478561 2.141856 3.670082 0.000000 2.930513 2.685963 4.403111 3.647679 4.644283 5.798124 2.174292 6.940620 6.306257 1.094623 3.456581 3.468567 2.196560 3.929901 8.091018 6.023980 4.747706 7.462750 6.688945 6.186309 7.403300 4.167640 0.000000 2.926652 4.425496 2.655323 3.804164 3.481141 4.643721 2.172736 4.951143 5.986225 3.455547 1.094080 3.469007 3.930212 2.197649 5.745836 6.545184 4.748385 5.777932 4.183019 6.137352 6.780047 4.701945 4.342978 0.000000 4.990595 5.129652 6.185008 5.621730 6.230459 7.351456 3.403895 8.180032 8.072105 2.169333 3.932544 2.180923 1.096067 3.439241 9.494279 7.619957 2.757044 8.549418 7.681178 8.211280 9.115525 6.366553 2.525981 5.026240 0.000000 4.989560 6.222095 5.092159 5.723844 5.416998 6.477158 3.403504 6.572724 7.822457 3.931673 2.169612 2.179888 3.438972 1.096069 7.591899 8.036031 2.755761 7.121653 5.630440 8.173248 8.614451 6.728370 5.025948 2.528101 4.346258 0.000000 6.308951 7.378508 6.015580 4.963653 3.935285 2.831687 7.258905 2.215409 3.022038 8.298450 7.230822 9.243972 9.229401 8.293172 1.105756 4.378862 10.490911 2.561738 3.118199 3.460203 2.379549 4.927750 8.541233 6.618993 10.110440 8.545490 0.000000 6.761322 8.090326 6.284237 5.648426 4.360725 3.503410 7.359925 2.196460 4.270460 8.489533 6.992079 8.960707 9.219758 7.878697 1.104860 5.461282 10.064959 2.509481 2.533137 4.883242 3.826283 5.910443 8.944553 6.267070 10.163073 7.905164 1.785085 0.000000 5.384962 6.656407 4.737307 4.520713 3.390104 2.826708 6.284749 2.198097 3.694493 7.499997 6.061703 8.278763 8.406631 7.168195 1.103979 5.124759 9.540992 3.104282 2.531064 3.955813 3.552327 4.681443 7.883778 5.280868 9.386310 7.334443 1.788729 1.789903 0.000000 4.497176 4.829878 5.606578 2.647902 2.992320 2.800092 5.036017 4.046934 2.205499 5.216321 5.811981 6.820024 6.148612 6.653787 5.191280 1.104388 8.049911 4.047100 4.577018 2.566583 3.112427 2.611497 4.990167 6.032792 6.609548 7.426426 5.133364 6.090529 5.570889 0.000000 5.829726 6.442801 6.678927 3.906189 3.610594 2.838479 6.220416 3.486334 2.204197 6.533012 6.689079 7.703725 7.280140 7.416747 4.623960 1.104593 8.801265 3.020113 4.167066 3.108889 2.538334 3.990283 6.497830 6.767394 7.779649 8.002952 4.485284 5.314844 5.325893 1.785541 0.000000 5.937570 6.156511 6.850875 4.050802 4.207832 3.507699 6.731457 4.530142 2.201685 6.974654 7.469034 8.598318 7.938138 8.369024 5.330870 1.104488 9.815531 4.317675 5.363498 2.500116 2.543163 3.674215 6.681172 7.558039 8.374709 9.087729 4.910995 6.193181 5.865626 1.791799 1.788060 0.000000 6.681957 7.592832 7.211588 7.217169 7.096221 8.085063 4.837199 8.249161 9.259455 4.615811 4.110493 2.180198 3.428014 2.718090 9.493232 9.077521 1.103743 8.548480 7.370269 9.704735 10.096179 8.221287 5.579398 4.836491 3.752167 2.512716 10.388466 9.788133 9.425352 8.348058 8.894899 10.067742 0.000000 6.683046 7.249455 7.555148 7.186474 7.368533 8.390358 4.838002 8.824180 9.350767 4.109523 4.618059 2.180773 2.717148 3.429514 10.176291 8.932844 1.103704 9.075035 8.099722 9.721005 10.279337 8.104160 4.834253 5.582178 2.511876 3.753007 10.954572 10.614105 10.149018 8.064571 8.817688 9.814211 1.787819 0.000000 6.639943 7.264779 7.210637 7.558019 7.713071 8.856221 4.807015 9.245050 9.958422 4.345243 4.342091 2.172288 3.078915 3.074785 10.437316 9.789845 1.107255 9.671687 8.425958 10.227336 10.892254 8.477859 5.191399 5.187788 3.188394 3.182067 11.292014 10.855478 10.234409 8.938882 9.782046 10.720088 1.780474 1.780483 0.000000 C12H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:15,16,17,8,9,13,14,10,11,12,6,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:35SO1O1NN2C3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s1;s6;s6;s7;s7;;s10s12;s11s12;s8;s9;s12;s8;s8;s9;s9;s4;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5751929 0.2159359 0.1977278 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= 10153 NPrTT= 50496 LenC2= 8884 LenP2D= 27721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.55D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.17161412104 -1123.64907708767 0.522537033368 -1124.11535710216 -0.466280014488 -1123.49342101883 0.621936083331 -1124.60044210271 -1.107021083884 -1124.71851469749 -0.118072594780 -1124.85440474517 -0.135890047683 -1124.85534004875 -0.000935303577 -1124.86092469894 -0.005584650185 -1124.86131593267 -0.000391233730 -1124.86135570707 -0.000039774401 -1124.86136471854 -0.000009011477 -1124.86120209080 0.000162627747 -1124.86119984523 0.000002245562 -1124.86120296588 -0.000003120645 -1124.86120307919 -0.000000113308 -1124.86120327348 -0.000000194288 -1124.86120328804 -0.000000014561 -1124.86120329116 -0.000000003122 -1124.86120329141 -0.000000000251 -1124.86120329145 -0.000000000044 -1124.86120329150 -0.000000000046 -1124.86120329 22 1.120195116287e+03 -5.286200691980e+03 1.717273130615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 4.29D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 2.64D+02 3.35D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 7.77D-01 1.31D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 3.40D-04 1.52D-03. 66 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 3.18D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.21D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 8.59D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.559 1.990 173.787 -8.197 12.133 153.041 377.758 -18.131 364.144 -23.337 45.003 338.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2227.600S 2018-03-26T00:12:02.000+02:00 -88.28888 -18.76415 -18.76265 -14.05876 -14.03672 -9.95666 -9.95144 -9.93893 -9.93290 -9.93197 -9.92519 -9.92460 -9.91839 -9.90662 -9.90626 -9.89784 -9.89246 -7.88059 -5.90055 -5.89861 -5.89764 -0.97145 -0.92297 -0.87663 -0.80580 -0.76921 -0.73110 -0.69945 -0.69890 -0.68918 -0.65887 -0.60850 -0.59178 -0.57256 -0.56968 -0.53660 -0.52530 -0.48304 -0.45458 -0.44816 -0.43970 -0.42418 -0.41436 -0.40311 -0.40105 -0.39742 -0.38945 -0.38837 -0.38740 -0.36781 -0.35529 -0.34344 -0.33901 -0.33542 -0.33449 -0.32524 -0.32105 -0.31985 -0.30926 -0.30214 -0.26248 -0.24864 -0.24833 -0.24031 -0.23895 -0.23622 -0.22541 -0.20375 -0.09860 -0.07349 -0.05801 -0.04098 -0.02008 0.00890 0.02137 0.05074 0.07819 0.08464 0.08698 0.09738 0.10171 0.10351 0.12153 0.12581 0.13184 0.13990 0.14245 0.14525 0.14634 0.15085 0.15788 0.16694 0.16790 0.17112 0.17462 0.18100 0.18502 0.18997 0.19567 0.20412 0.21043 0.22087 0.23518 0.24066 0.25291 0.25524 0.26773 0.27391 0.27864 0.28586 0.29268 0.30519 0.30618 0.32313 0.32915 0.33645 0.34326 0.35097 0.35307 0.36019 0.36509 0.37826 0.38403 0.38795 0.39148 0.39757 0.40678 0.41508 0.41763 0.41974 0.44152 0.45877 0.47029 0.47286 0.48104 0.48666 0.50303 0.50989 0.51941 0.52681 0.55180 0.58078 0.60610 0.61197 0.61336 0.63239 0.64039 0.65423 0.67117 0.70068 0.70423 0.72628 0.74945 0.75012 0.76912 0.79554 0.81103 0.83053 0.84535 0.87972 0.89346 0.90658 0.91579 0.93625 0.94370 0.95857 0.97780 0.99524 0.99925 1.01304 1.02388 1.02940 1.04554 1.07161 1.07646 1.08161 1.09544 1.10518 1.10739 1.12613 1.14977 1.16019 1.16812 1.19645 1.22402 1.25671 1.33000 1.34323 1.38279 1.42708 1.44177 1.45799 1.55749 5.08113 5.08674 5.14212 7.40645 22.27485 22.42310 22.51318 22.55539 22.56802 22.59702 22.60416 22.63536 22.63848 22.65533 22.68444 22.76204 31.40484 31.51200 41.43405 41.44842 191.64762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O N N 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 H H 0.957960 -0.542624 -0.517167 -0.495334 0.002541 0.194846 -0.037105 -0.470675 -0.494020 -0.242322 -0.229134 0.451766 -0.362852 -0.365726 -0.674216 -0.672218 -0.799671 0.204986 0.237922 0.208459 0.228868 0.293341 0.282195 0.285947 0.242566 0.242351 0.208219 0.224608 0.239766 0.248545 0.221415 0.224039 0.229734 0.229458 0.243529 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 O O N N C C C C C C C C C C C C 0.957960 -0.542624 -0.517167 -0.201993 0.002541 0.194846 -0.037105 -0.027767 -0.056693 0.039873 0.056813 0.451766 -0.120286 -0.123375 -0.001623 0.021782 -0.096950 0.00000 1.28047000e-01 -1.93009772e+00 1.16490112e+00 2.40558746e+02 1.99044778e+00 1.73787418e+02 -8.19710798e+00 1.21330385e+01 1.53040538e+02 -16.9584 0.0013 0.0014 0.0014 4.5368 7.5971 20.2862 23.9573 30.3483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5688 23.7528 30.0287 32.0968 55.8681 75.7462 90.7711 99.8783 128.5513 137.5968 154.1084 193.2354 206.0633 219.1195 229.3940 243.2812 256.2977 290.1273 305.9391 361.4590 376.6793 388.3951 407.4610 408.9801 428.9260 470.6985 509.7668 544.8146 586.5802 620.7940 655.0025 707.3069 708.9692 774.8177 777.7263 787.2282 809.3762 828.3439 848.8822 849.9554 941.3096 949.0228 956.8981 965.4996 982.5289 990.1218 995.7646 1010.0650 1036.4285 1043.3750 1049.2590 1054.2663 1075.3840 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