Gaussian 09 GINC-KIMIK2021 CBGUSER 000074553 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.22429999999986 0 1 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5345.inp" -scrdir="/scratch/" chk=000074553.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074553 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 32 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 2 3 4 5 6 7 10 11 9 13 8 19 12 17 12 20 15 21 16 22 23 24 25 26 15 16 18 27 28 29 30 31 32 33 34 1.4562 1.4572 1.7727 1.7459 1.3832 1.384 1.3949 1.3948 1.3948 1.4939 1.3948 1.0861 1.395 1.4916 1.3948 1.0869 1.3949 1.0864 1.3948 1.0833 1.0868 1.0934 1.0982 1.0866 1.3948 1.395 1.4912 1.0867 1.0869 1.0953 1.0952 1.0945 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 10 4 4 9 4 4 8 7 7 12 6 6 12 5 5 15 5 5 16 8 8 9 6 6 6 24 24 25 15 15 16 10 10 14 11 11 14 8 8 8 29 29 30 14 14 14 32 32 33 1 1 1 1 1 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 7 7 10 11 11 9 13 13 8 19 19 12 17 17 12 20 20 15 21 21 16 22 22 9 23 23 24 25 26 25 26 26 16 18 18 14 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.7685 107.75 106.366 104.9765 109.0949 108.4953 120.3618 118.0111 121.6271 120.0178 119.9903 119.992 119.1998 122.1503 118.65 119.1788 121.5761 119.2428 119.9964 120.0154 119.9881 119.9975 121.0585 118.9439 120.0059 121.2114 118.7818 120.007 122.1905 117.7584 120.0003 120.7156 119.2839 111.7155 109.9724 112.7413 104.9063 112.6245 104.2907 119.9959 120.0048 119.9992 119.9988 119.3198 120.6814 120.0004 119.344 120.6526 110.9876 111.317 110.0612 106.9957 108.8047 108.5737 111.1433 111.1592 110.0757 106.976 108.6951 108.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 11 11 1 1 10 10 4 4 13 13 4 4 4 9 9 9 4 4 19 19 7 7 17 17 7 7 7 12 12 12 6 6 20 20 5 5 21 21 5 5 22 22 16 16 18 18 15 15 18 18 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 13 13 8 8 8 8 12 12 12 12 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 6 7 6 7 6 7 10 11 10 11 10 11 9 13 9 13 8 19 8 19 15 21 15 21 16 22 16 22 12 20 12 20 24 25 26 24 25 26 12 17 12 17 9 23 9 23 29 30 31 29 30 31 8 23 8 23 14 27 14 27 14 28 14 28 10 27 10 27 11 28 11 28 32 33 34 32 33 34 -24.7554 155.227 -153.4578 26.5247 90.0189 -89.9987 -154.3276 25.6629 -23.8421 156.1485 89.9966 -90.0129 179.9771 0.0068 -0.0047 -179.975 -179.9766 0.5874 0.0056 -179.4304 179.9931 -0.3605 0.0025 179.649 -179.9857 -2.4556 0.0049 177.5349 0.0033 -179.8899 179.9747 0.0815 71.4589 -172.479 -56.5595 -108.5117 7.5505 123.47 -0.0052 179.9663 179.4441 -0.5843 0.004 179.8623 -179.9676 -0.1092 35.0437 154.1058 -85.4629 -144.9847 -25.9226 94.5087 -0.003 -179.8634 179.8925 0.0321 -0.008 -179.9549 -179.663 0.3901 -0.0068 179.3608 -177.6448 1.7228 0.006 179.9522 -179.9307 0.0155 0.0014 -179.3578 179.9381 0.5789 -149.4927 -30.4563 90.0272 30.5706 149.607 -89.9095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9424 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.46D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00243 0.00718 0.00879 0.01134 0.01609 0.01662 0.01689 0.01768 0.01930 0.02075 0.02149 0.02155 0.02156 0.02157 0.02158 0.02163 0.02164 0.02188 0.02194 0.02254 0.02421 0.02542 0.06978 0.07169 0.07192 0.07299 0.07316 0.07376 0.10034 0.10633 0.13863 0.14906 0.15562 0.15799 0.15923 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16023 0.16029 0.16092 0.16337 0.17095 0.19852 0.20136 0.22022 0.22484 0.23211 0.23565 0.24104 0.24818 0.24940 0.25006 0.25190 0.26306 0.29713 0.32956 0.33299 0.33795 0.34072 0.34194 0.34203 0.34211 0.34226 0.34297 0.34370 0.34602 0.34743 0.35178 0.35180 0.35192 0.35211 0.35245 0.35330 0.35564 0.36317 0.42297 0.42552 0.42728 0.44362 0.46054 0.46466 0.46513 0.46577 0.46824 0.47126 0.51339 0.52219 0.58218 0.91762 RFO step: Lambda=-3.58337749D-08. 1 2 3 0.00193548 0.00000208 0.00000000 0.00000172 0.00000003 0.00000003 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 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 3.09764 3.09851 3.62885 3.58241 2.67287 2.65019 2.65271 2.65035 2.68423 2.86635 2.67916 2.07278 2.67854 2.86817 2.66854 2.07171 2.66891 2.06902 2.66990 2.06984 2.07243 2.08566 2.08376 2.09190 2.68556 2.68337 2.86864 2.07152 2.07145 2.08626 2.08585 2.09204 2.08569 2.08600 2.09238 2.11094 1.91960 1.86029 1.84067 1.86513 1.85187 2.12175 1.98377 2.17675 2.07129 2.05791 2.15188 2.00210 2.17178 2.10927 2.08521 2.07417 2.12368 2.05147 2.10837 2.12308 2.13090 2.06569 2.08660 2.05604 2.10698 2.11999 2.05705 2.09344 2.13232 2.11983 2.08190 2.08142 1.93978 1.92911 1.93935 1.90309 1.87297 1.87745 2.07191 2.10456 2.10630 2.11479 2.08282 2.08554 2.11436 2.08309 2.08572 1.94677 1.94542 1.93554 1.88787 1.86967 1.87524 1.94792 1.94785 1.93265 1.88771 1.87239 1.87188 -0.76653 2.33122 -3.06933 0.02842 1.23900 -1.94643 -2.89209 0.18212 -0.61240 2.46181 1.34548 -1.86350 3.10823 -0.04300 0.01550 -3.13573 -3.10899 0.01538 -0.01284 3.11153 3.10045 -0.02139 0.03010 -3.09174 -3.09571 0.01745 -0.02485 3.08831 -0.00517 3.13722 -3.13750 0.00489 0.82694 2.94257 -1.25753 -2.32485 -0.20922 1.87386 -0.00080 3.11630 -3.12467 -0.00757 0.01047 -3.13930 -3.10641 0.02701 0.63568 2.74794 -1.44671 -2.53143 -0.41917 1.66937 -0.00748 -3.14090 3.13330 -0.00011 -0.01666 3.13486 3.10502 -0.02664 0.00599 3.14074 -3.10650 0.02825 -0.00062 3.13103 -3.11155 0.02010 0.00612 -3.12861 3.11701 -0.01772 -2.66657 -0.55201 1.53195 0.50630 2.62086 -1.57836 0.00000 0.00005 -0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -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 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00013 0.00000 0.00007 -0.00026 0.00007 0.00000 0.00004 0.00006 -0.00004 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00020 -0.00031 0.00009 -0.00006 -0.00040 0.00055 0.00016 -0.00009 -0.00007 -0.00003 0.00012 -0.00009 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00001 -0.00003 -0.00003 0.00006 0.00005 -0.00003 -0.00002 0.00004 -0.00013 0.00009 0.00006 -0.00002 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00009 0.00003 0.00016 -0.00004 -0.00003 -0.00003 0.00006 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00030 0.00020 0.00031 0.00021 0.00055 0.00045 0.00200 0.00190 0.00204 0.00195 0.00205 0.00195 -0.00027 -0.00022 -0.00016 -0.00011 0.00019 0.00018 0.00010 0.00008 -0.00008 -0.00005 0.00001 0.00005 0.00008 -0.00027 -0.00002 -0.00037 0.00015 0.00006 0.00010 0.00001 -0.00105 -0.00105 -0.00118 -0.00100 -0.00099 -0.00112 0.00000 0.00004 0.00001 0.00006 -0.00001 -0.00008 -0.00005 -0.00013 0.00152 0.00150 0.00157 0.00156 0.00155 0.00161 -0.00007 0.00000 0.00002 0.00009 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00034 0.00032 -0.00007 -0.00005 -0.00001 0.00000 0.00006 0.00009 0.00000 0.00003 -0.00206 -0.00202 -0.00209 -0.00200 -0.00197 -0.00203 0.00004 0.00009 -0.00008 -0.00010 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00010 0.00000 -0.00007 0.00000 -0.00007 0.00011 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0.00000 0.00002 -0.00002 0.00008 -0.00006 -0.00002 -0.00003 -0.00006 0.00009 0.00005 -0.00002 -0.00003 0.00004 -0.00015 0.00011 0.00006 0.00000 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00010 0.00004 0.00016 -0.00004 -0.00004 -0.00004 0.00008 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00004 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00006 0.00027 0.00011 0.00031 0.00014 0.00055 0.00038 0.00211 0.00204 0.00219 0.00212 0.00217 0.00210 -0.00030 -0.00043 -0.00011 -0.00024 0.00024 0.00017 0.00007 0.00001 -0.00002 0.00007 0.00004 0.00014 -0.00002 -0.00037 -0.00009 -0.00044 0.00005 0.00006 0.00017 0.00019 -0.00105 -0.00104 -0.00117 -0.00119 -0.00117 -0.00131 0.00004 0.00011 0.00011 0.00017 -0.00010 -0.00008 -0.00016 -0.00014 0.00258 0.00257 0.00264 0.00265 0.00264 0.00270 0.00006 0.00003 0.00004 0.00002 0.00006 0.00005 -0.00004 -0.00004 0.00004 -0.00004 0.00039 0.00032 -0.00011 -0.00010 -0.00004 -0.00003 0.00006 0.00014 -0.00001 0.00006 -0.00350 -0.00348 -0.00357 -0.00343 -0.00341 -0.00350 3.09755 3.09860 3.62884 3.58205 2.67294 2.65017 2.65274 2.65040 2.68418 2.86640 2.67919 2.07280 2.67850 2.86816 2.66856 2.07172 2.66886 2.06903 2.66987 2.06983 2.07243 2.08565 2.08376 2.09190 2.68559 2.68335 2.86862 2.07153 2.07145 2.08628 2.08584 2.09203 2.08567 2.08602 2.09238 2.11114 1.91928 1.86042 1.84059 1.86474 1.85240 2.12191 1.98368 2.17668 2.07124 2.05805 2.15178 2.00209 2.17180 2.10925 2.08528 2.07411 2.12366 2.05144 2.10831 2.12317 2.13095 2.06567 2.08657 2.05609 2.10682 2.12010 2.05711 2.09344 2.13226 2.11981 2.08193 2.08142 1.93976 1.92908 1.93925 1.90313 1.87313 1.87741 2.07187 2.10452 2.10638 2.11481 2.08282 2.08551 2.11436 2.08309 2.08571 1.94675 1.94542 1.93556 1.88787 1.86962 1.87528 1.94795 1.94783 1.93266 1.88773 1.87242 1.87181 -0.76626 2.33133 -3.06903 0.02856 1.23955 -1.94605 -2.88998 0.18416 -0.61022 2.46392 1.34764 -1.86140 3.10794 -0.04342 0.01539 -3.13597 -3.10875 0.01556 -0.01277 3.11154 3.10043 -0.02132 0.03015 -3.09160 -3.09573 0.01708 -0.02494 3.08787 -0.00512 3.13728 -3.13733 0.00507 0.82588 2.94153 -1.25871 -2.32604 -0.21040 1.87255 -0.00076 3.11640 -3.12457 -0.00740 0.01037 -3.13938 -3.10657 0.02687 0.63826 2.75051 -1.44407 -2.52878 -0.41653 1.67207 -0.00743 -3.14086 3.13334 -0.00009 -0.01661 3.13491 3.10498 -0.02669 0.00603 3.14070 -3.10610 0.02857 -0.00073 3.13092 -3.11158 0.02007 0.00618 -3.12848 3.11700 -0.01766 -2.67008 -0.55549 1.52838 0.50287 2.61746 -1.58186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.007522 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325610e-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 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 2 3 4 5 6 7 10 11 9 13 8 19 12 17 12 20 15 21 16 22 23 24 25 26 15 16 18 27 28 29 30 31 32 33 34 1.6392 1.6397 1.9203 1.8957 1.4144 1.4024 1.4038 1.4025 1.4204 1.5168 1.4178 1.0969 1.4174 1.5178 1.4121 1.0963 1.4123 1.0949 1.4129 1.0953 1.0967 1.1037 1.1027 1.107 1.4211 1.42 1.518 1.0962 1.0962 1.104 1.1038 1.1071 1.1037 1.1039 1.1072 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 10 4 4 9 4 4 8 7 7 12 6 6 12 5 5 15 5 5 16 8 8 9 6 6 6 24 24 25 15 15 16 10 10 14 11 11 14 8 8 8 29 29 30 14 14 14 32 32 33 1 1 1 1 1 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 7 7 10 11 11 9 13 13 8 19 19 12 17 17 12 20 20 15 21 21 16 22 22 9 23 23 24 25 26 25 26 26 16 18 18 14 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.948 109.9852 106.587 105.4627 106.8638 106.1041 121.5675 113.6618 124.7184 118.6763 117.9094 123.2936 114.7117 124.4337 120.8523 119.4736 118.841 121.6778 117.5406 120.8005 121.6436 122.0914 118.3554 119.5531 117.8026 120.7208 121.4666 117.8605 119.9455 122.173 121.4572 119.2843 119.2569 111.1413 110.5297 111.1166 109.0389 107.3133 107.57 118.7117 120.5825 120.6821 121.1683 119.3365 119.4927 121.1437 119.3524 119.5028 111.5417 111.4641 110.8981 108.1669 107.124 107.4436 111.6079 111.6036 110.7327 108.1577 107.2801 107.2506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 11 11 1 1 10 10 4 4 13 13 4 4 4 9 9 9 4 4 19 19 7 7 17 17 7 7 7 12 12 12 6 6 20 20 5 5 21 21 5 5 22 22 16 16 18 18 15 15 18 18 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 13 13 8 8 8 8 12 12 12 12 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 6 7 6 7 6 7 10 11 10 11 10 11 9 13 9 13 8 19 8 19 15 21 15 21 16 22 16 22 12 20 12 20 24 25 26 24 25 26 12 17 12 17 9 23 9 23 29 30 31 29 30 31 8 23 8 23 14 27 14 27 14 28 14 28 10 27 10 27 11 28 11 28 32 33 34 32 33 -43.919 133.5692 -175.8599 1.6283 70.9893 -111.5225 -165.7047 10.4347 -35.0881 141.0512 77.0901 -106.7705 178.0887 -2.4635 0.8879 -179.6643 -178.1321 0.8815 -0.7358 178.2778 177.6428 -1.2255 1.7247 -177.1436 -177.3712 0.9998 -1.4237 176.9473 -0.2962 179.7495 -179.7657 0.28 47.38 168.5969 -72.0514 -133.2043 -11.9874 107.3643 -0.0458 178.5506 -179.0305 -0.434 0.6 -179.8688 -177.9839 1.5474 36.4217 157.4453 -82.8905 -145.0402 -24.0165 95.6477 -0.4288 -179.9602 179.525 -0.0064 -0.9547 179.614 177.9047 -1.5266 0.3433 179.9511 -177.9892 1.6187 -0.0358 179.3946 -178.2785 1.1519 0.3508 -179.2564 178.5918 -1.0155 -152.7834 -31.6277 87.7745 29.0087 150.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22429999999986 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456172 0.000000 1.457180 2.520089 0.000000 1.772724 2.614755 2.569246 0.000000 1.745879 2.569286 2.614566 2.855566 0.000000 2.744899 2.973799 3.811222 1.383172 3.649918 0.000000 2.713431 3.835566 2.869266 1.384048 3.618607 2.415887 0.000000 4.016804 4.979229 4.240604 2.396543 4.838661 2.789673 1.394803 0.000000 4.038157 4.350240 4.927076 2.396067 4.862142 1.394827 2.789700 2.416024 0.000000 2.725862 3.820716 2.973398 3.649804 1.394867 4.656345 3.949327 5.144385 5.705224 0.000000 2.725453 2.917294 3.863101 3.649565 1.394822 3.989175 4.636759 5.701295 5.188315 2.415843 0.000000 4.539476 5.186445 5.099496 2.766978 5.355905 2.415882 2.415955 1.394953 1.394827 5.911101 5.934144 0.000000 3.085574 2.622833 4.396602 2.518767 3.813967 1.493931 3.795089 4.283335 2.485062 5.079652 3.692061 3.772648 0.000000 4.535746 5.139399 5.198241 5.368286 2.789867 5.935053 5.908555 6.906633 6.929325 2.415973 2.416023 7.365713 5.935457 0.000000 4.024051 4.950185 4.351348 4.863447 2.416105 5.712521 5.148331 6.213591 6.688556 1.394929 2.789697 6.908299 6.012033 1.394813 0.000000 4.023672 4.291349 5.001589 4.863225 2.415987 5.183080 5.692775 6.682000 6.253446 2.789645 1.394821 6.928042 4.896119 1.394957 2.415962 0.000000 5.207780 6.301382 5.120443 3.765387 5.932833 4.281265 2.500353 1.491592 3.781931 5.950980 6.911367 2.500139 5.774888 7.795347 6.942478 7.781494 0.000000 6.026923 6.586704 6.647815 6.800899 4.281044 7.302213 7.277561 8.190161 8.212081 3.781656 3.781628 8.620687 7.257611 1.491178 2.499866 2.499919 8.990613 0.000000 2.857862 4.171087 2.505167 2.160884 3.641227 3.405103 1.086089 2.145958 3.875694 3.639100 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1.103699 8.572747 8.785791 5.584705 4.839124 10.149270 7.092327 7.504922 5.816050 3.760195 2.506710 10.249887 10.919486 11.280080 0.000000 6.714455 7.536440 7.246747 7.350987 4.842308 7.582119 8.004784 8.850068 8.455665 4.115872 4.614667 9.033661 7.316864 2.181009 2.724158 3.425839 9.818924 1.103861 8.070968 8.880736 4.839236 5.581891 9.833970 7.653523 8.029881 6.296265 2.524184 3.748315 9.465795 10.244480 10.712777 1.787738 0.000000 6.661071 7.232494 7.133308 7.717763 4.813868 8.057010 8.479005 9.524577 9.138801 4.335036 4.350789 9.800704 7.645551 2.172646 3.066536 3.086054 10.551365 1.107238 8.433322 9.621215 5.168439 5.198921 10.709533 7.730404 8.440595 6.671951 3.164516 3.197943 10.189504 11.124639 11.333378 1.780487 1.780281 0.000000 0.6305580 0.2181816 0.2159091 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= 211 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9292 LenP2D= 29511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.80507230072 -1127.78471013986 0.020362160862 -1128.24849903942 -0.463788899558 -1128.26747240139 -0.018973361972 -1128.42261215531 -0.155139753919 -1128.42926737123 -0.006655215915 -1128.43009281832 -0.000825447098 -1128.43042633418 -0.000333515854 -1128.43043154283 -0.000005208652 -1128.43055781287 -0.000126270043 -1128.43055819716 -0.000000384286 -1128.43055812654 0.000000070622 -1128.43055825435 -0.000000127817 -1128.43055826899 -0.000000014635 -1128.43055826970 -0.000000000711 -1128.43055826977 -0.000000000069 -1128.43055826979 -0.000000000025 -1128.43055826980 -0.000000000009 -1128.43055827 18 1.125995405201e+03 -5.554378061468e+03 1.845781552945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.50485455e-01 1.32301057e+00 -2.09503530e+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 16 8 8 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 -0.002466670 0.053184044 -0.086834491 0.010711886 -0.177268638 0.003674623 -0.015705574 0.088437720 0.156441912 -0.016643001 0.016970370 -0.018092265 0.036259286 0.020598843 -0.024967407 0.004161389 -0.023664324 -0.013704603 0.000300805 0.009209923 0.004792727 -0.005795555 0.012491417 0.000425761 -0.010026678 0.004433178 -0.004284306 -0.005059345 0.009706287 0.007440992 0.001432208 -0.011870674 -0.003702657 -0.004146739 -0.005253970 -0.006572029 -0.012399711 -0.015905154 -0.019711247 0.011778561 0.005822709 -0.008513553 -0.004434257 0.003937214 0.006511626 -0.003317601 -0.006559493 -0.000186950 -0.000956148 0.008384675 -0.000785937 0.004042318 0.004282431 -0.006477150 0.003171916 0.001071863 0.006272010 0.000677168 -0.005547054 -0.003290176 -0.005271888 0.000440417 0.005890917 -0.006243022 -0.006582313 0.002046730 -0.004750435 0.003996056 -0.002696673 0.008064366 -0.002057288 0.005485928 -0.005170811 0.001117563 -0.006566494 0.009866985 -0.003599325 0.005899194 0.003029642 0.005110409 0.000413202 0.003325178 -0.002288468 -0.004189330 0.002113345 0.004672513 0.004339126 -0.004581675 0.001990181 -0.003419011 -0.005662133 0.003008686 0.005571285 0.003162054 -0.003315239 -0.004368166 0.002481774 0.005675771 0.001161069 0.008052363 -0.000630330 0.001995343 0.177268638 0.028291389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.51443375953 -1128.51448154066 -0.000047781138 -1128.51448085700 0.000000683664 -1128.51448167670 -0.000000819696 -1128.51448172713 -0.000000050438 -1128.51448176541 -0.000000038275 -1128.51448176678 -0.000000001367 -1128.51448176686 -0.000000000082 -1128.51448176683 0.000000000023 -1128.51448176687 -0.000000000033 -1128.51448177 10 1.123720854968e+03 -5.442733016195e+03 1.791617781881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.281812 -18.749772 -18.749430 -9.953113 -9.950448 -9.940415 -9.939260 -9.933678 -9.931521 -9.931150 -9.926202 -9.925687 -9.920564 -9.920329 -9.919292 -9.907384 -9.900968 -9.896935 -7.873728 -5.893565 -5.891718 -5.890795 -0.953850 -0.862432 -0.805360 -0.802120 -0.733557 -0.726944 -0.702779 -0.699136 -0.662853 -0.658379 -0.618486 -0.601555 -0.572792 -0.558994 -0.546398 -0.525886 -0.481089 -0.454039 -0.443248 -0.437361 -0.429660 -0.418799 -0.403232 -0.398351 -0.397402 -0.389442 -0.386378 -0.382073 -0.376402 -0.369760 -0.362730 -0.355823 -0.340637 -0.339708 -0.334966 -0.324352 -0.320527 -0.318362 -0.315873 -0.250651 -0.247989 -0.242908 -0.237571 -0.227994 -0.225644 -0.223942 -0.220753 -0.076708 -0.062085 -0.059074 -0.056184 -0.049822 0.002879 0.008069 0.015848 0.077575 0.080087 0.081544 0.091765 0.095333 0.101239 0.112729 0.121207 0.129467 0.131680 0.140470 0.142993 0.146227 0.146779 0.154350 0.159884 0.161840 0.166368 0.172709 0.174772 0.185406 0.190507 0.205819 0.221146 0.228943 0.237102 0.243788 0.249436 0.252997 0.254870 0.262365 0.270591 0.278072 0.291385 0.298023 0.304251 0.308396 0.323893 0.333539 0.339106 0.343361 0.346747 0.350548 0.356409 0.364595 0.367672 0.373658 0.375658 0.386719 0.390886 0.391951 0.398395 0.404541 0.409968 0.411721 0.414898 0.418810 0.436230 0.442450 0.452614 0.477257 0.488130 0.495313 0.504713 0.518755 0.520350 0.552772 0.571235 0.584902 0.601280 0.606062 0.610863 0.614901 0.627424 0.649859 0.658380 0.683416 0.706751 0.720927 0.729440 0.739162 0.742492 0.780908 0.784133 0.806662 0.827661 0.830661 0.859664 0.876271 0.879834 0.895734 0.929955 0.951425 0.955595 0.973862 0.983081 0.990296 1.002763 1.024415 1.030482 1.038440 1.057612 1.069380 1.075842 1.079813 1.098075 1.100482 1.140289 1.155931 1.172088 1.198935 1.210181 1.258823 1.263862 1.301323 1.307826 1.339664 1.430221 1.436467 1.488734 1.572472 5.094272 5.131634 5.204084 7.480418 22.274006 22.291775 22.516731 22.536858 22.553790 22.569157 22.597451 22.622607 22.635827 22.640665 22.674728 22.682057 22.691972 22.763023 22.788542 41.451943 41.468977 191.739641 121.097986 29.119200 29.119029 15.953369 15.952844 15.955837 15.956772 15.954640 15.956380 15.954371 15.955001 15.954960 15.953069 15.954902 15.954970 15.955993 15.956007 15.955270 18.406284 17.468435 17.474305 17.476001 2.572830 2.833052 1.537843 1.510636 1.674607 1.571143 1.726179 1.625895 1.444556 1.821484 1.881320 1.647509 1.462310 1.531135 1.470029 1.578668 1.459211 1.387225 1.323822 1.289211 1.451765 1.740204 1.527504 1.227367 1.257397 0.944728 1.041378 2.330089 0.948517 1.351538 1.124184 1.222577 1.078518 1.242830 1.488717 1.414430 1.365343 1.115922 1.433947 1.173675 1.176999 1.449873 2.026786 1.837205 2.131577 1.785798 2.137272 1.929151 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74102 1.22739 0.97789 1.00491 1.11995 0.66859 1.79803 1.79646 1.79706 0.20952 0.20808 0.20910 0.70880 0.70418 0.70011 0.53756 0.30359 0.44941 1.13285 0.85893 0.97703 1.01679 1.24993 0.79853 1.21501 0.51005 0.28201 0.50281 1.13285 0.85891 0.97802 1.01279 1.24815 1.03842 0.97730 0.50588 0.41535 0.37338 1.17447 0.81372 0.74388 0.61892 0.80525 0.89409 0.85683 0.14166 0.12565 0.03020 1.17446 0.81390 0.74697 0.57226 0.80226 0.93695 0.82894 0.05895 -0.05078 0.16274 1.17442 0.81395 0.75835 0.39225 0.86056 0.85205 0.85960 -0.04061 0.01488 -0.16117 1.17436 0.81394 0.75045 0.58977 0.85564 0.85367 0.91395 0.06731 0.16410 0.23373 1.17443 0.81403 0.75857 0.39103 0.85149 0.84519 0.87267 -0.05039 -0.00384 -0.11506 1.17441 0.81404 0.75499 0.54192 0.85667 0.86310 0.88810 0.10671 0.17694 0.20570 1.17439 0.81404 0.75589 0.52971 0.88936 0.92339 0.79912 0.09347 0.06006 0.18557 1.17439 0.81403 0.75559 0.54740 0.87577 0.95603 0.78307 0.01338 0.19204 0.15675 1.17441 0.81404 0.75490 0.54849 0.87268 0.85285 0.88048 0.21461 0.15517 0.12980 1.17416 0.81429 0.71942 0.74968 0.91496 0.89022 0.93837 0.20885 0.17800 0.24687 1.17446 0.81405 0.76238 0.38828 0.86890 0.91435 0.77679 -0.04453 -0.21927 0.11375 1.17440 0.81405 0.75325 0.55286 0.87488 0.93559 0.79792 0.08808 0.17681 0.19738 1.17440 0.81405 0.75231 0.55774 0.88300 0.92356 0.80303 0.15095 0.08914 0.23782 1.17419 0.81433 0.72361 0.73084 0.91235 0.89135 0.92998 0.20978 0.18040 0.23272 1.17419 0.81433 0.72352 0.73272 0.88383 0.93462 0.91594 0.16249 0.24361 0.21541 0.50382 0.19089 0.51513 0.24686 0.50885 0.21907 0.50619 0.20178 0.51535 0.24904 0.50123 0.21617 0.51118 0.26282 0.50699 0.24519 0.51451 0.24352 0.51466 0.24176 0.50913 0.25882 0.51012 0.26621 0.50603 0.25083 0.50961 0.26133 0.50937 0.26159 0.50552 0.25026 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 S O O 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 0.838349 -0.543956 -0.541058 -0.204674 -0.046651 0.475730 -0.416937 0.461874 -0.382551 -0.224992 -0.268451 -0.397430 -0.834810 0.450845 -0.365227 -0.385999 -0.799560 -0.800666 0.305290 0.238005 0.272077 0.292027 0.235616 0.282602 0.225993 0.247820 0.241977 0.243584 0.232050 0.223677 0.243138 0.229054 0.229036 0.244220 0.00000 4.05950611e-01 1.09381237e+00 -2.36671720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0318 2.7802 -6.0156 6.7068 -87.8605 -111.4445 -126.5292 -3.9607 -1.2697 8.6117 20.7509 -2.8331 -17.9178 -3.9607 -1.2697 8.6117 32.0453 24.3329 -72.3150 7.1064 31.8066 -43.4494 -10.4706 0.8542 -24.9023 -6.6105 -4816.2899 -1255.0835 -1231.6785 83.7033 32.1043 165.1240 32.8187 123.2523 -4.2746 -1007.5575 -1020.2116 -415.0213 4.4066 21.4146 59.7909 0 -1128.5144818 3.056E-9 1.973E-5 15.4277925,-2.1063372,-13.3214553,-2.9446781,-0.9440036,6.4025707 C01 [X(C15H16O2S1)] 0.4059506 1.0938124 -2.3667172 @ 0.000022898 -0.000002207 -0.000103139 -0.000012138 -0.000001302 -0.000000351 -0.000007271 0.000039811 0.000040769 0.000053705 -0.000003125 0.000052716 -0.000076009 0.000007875 0.000058642 -0.000033259 -0.000008637 -0.000028545 -0.000001682 -0.000013611 -0.000016833 -0.000021534 0.000001634 -0.000019329 0.000024924 -0.000015621 0.000017639 0.000018886 -0.000003095 -0.000011396 0.000035533 0.000002741 -0.000017900 0.000003351 0.000009869 0.000004762 0.000012016 -0.000013816 -0.000004892 0.000013142 0.000006415 -0.000004550 -0.000006254 -0.000002928 0.000014618 -0.000026699 -0.000004836 0.000002386 0.000002210 -0.000002571 -0.000009886 -0.000008130 -0.000001885 0.000003931 -0.000002184 -0.000002083 0.000002165 0.000000757 -0.000007235 -0.000001076 -0.000002543 0.000002907 -0.000001783 0.000003769 0.000003790 0.000016167 0.000000670 -0.000008943 -0.000006516 0.000000257 0.000001960 0.000002936 0.000005974 0.000002640 0.000002092 -0.000004240 -0.000001043 0.000010619 0.000000267 0.000002906 -0.000001122 0.000003732 0.000004284 0.000007024 -0.000002510 0.000002587 -0.000012634 -0.000006855 -0.000008805 -0.000006715 0.000003169 0.000000589 -0.000003254 0.000006820 -0.000003030 0.000013443 -0.000001074 -0.000000418 -0.000005100 0.000000306 0.000015183 0.000005111 244.22429999999986 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000074553 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8240.inp" -scrdir="/scratch/" chk=000074553-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 000074553 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 32 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000186 0.000046 0.109662 0.029686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.844469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.8799112267 220 508 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 244.22429999999986 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639199 0.000000 1.639661 2.853040 0.000000 1.920302 2.919965 2.838130 0.000000 1.895730 2.838124 2.843542 3.049740 0.000000 2.920948 3.394956 4.164821 1.414421 3.673424 0.000000 2.795711 4.001622 2.935520 1.402421 3.967101 2.495372 0.000000 4.146962 5.214364 4.332806 2.435848 5.189457 2.906484 1.417750 0.000000 4.200400 4.743433 5.210229 2.387056 4.943376 1.420436 2.810413 2.468257 0.000000 2.849257 4.118203 3.176220 3.678002 1.403753 4.446747 4.205991 5.339390 5.503289 0.000000 2.837221 3.048880 4.023831 3.971882 1.402506 4.198332 5.112881 6.260573 5.522605 2.469611 0.000000 4.678787 5.491627 5.280555 2.763388 5.566794 2.478515 2.424343 1.417422 1.412129 5.877639 6.403243 0.000000 3.300511 3.199694 4.852549 2.593752 3.657732 1.516809 3.899763 4.423100 2.555023 4.704209 3.641887 3.864760 0.000000 4.697427 5.385726 5.389036 5.586271 2.802782 5.887745 6.412831 7.437343 6.973833 2.468171 2.467317 7.659739 5.550987 0.000000 4.160889 5.231748 4.537285 4.942467 2.411352 5.500759 5.511411 6.533801 6.502500 1.412325 2.833656 6.951933 5.540572 1.421138 0.000000 4.153354 4.448212 5.159482 5.165467 2.411471 5.308097 6.226623 7.301656 6.523277 2.834493 1.412850 7.401359 4.686553 1.419977 2.444351 0.000000 5.330885 6.478671 5.119038 3.833486 6.385833 4.423895 2.552905 1.517771 3.864953 6.323912 7.569292 2.563207 5.940451 8.551395 7.496876 8.566083 0.000000 6.214702 6.847607 6.847316 7.051221 4.320630 7.269469 7.843635 8.797903 8.277671 3.857155 3.857492 8.969191 6.853396 1.518017 2.553272 2.553538 9.867288 0.000000 2.817669 4.155607 2.325715 2.157307 4.033841 3.464047 1.096870 2.201458 3.906010 4.100403 5.313430 3.437275 4.750904 6.485983 5.453393 6.407839 2.795576 7.914223 0.000000 5.084039 5.424845 6.223117 3.387340 5.677734 2.167648 3.906630 3.453606 1.096304 6.292434 6.053362 2.173281 2.739832 7.485014 7.165905 6.964216 4.735306 8.702946 5.002288 0.000000 2.962220 4.469806 2.798455 3.569507 2.177061 4.569880 3.721893 4.827969 5.475418 1.094880 3.454470 5.583581 5.151477 3.466322 2.192667 3.928846 5.611479 4.743901 3.420422 6.374739 0.000000 2.928155 2.533492 4.296185 4.075318 2.168037 4.127622 5.348293 6.479399 5.502411 3.449497 1.095314 6.513537 3.301703 3.470468 3.928167 2.200884 7.859503 4.752118 5.626578 5.948184 4.339553 0.000000 5.775268 6.553305 6.328823 3.859953 6.618598 3.459945 3.421853 2.175436 2.170383 6.864875 7.427912 1.096685 4.725184 8.587162 7.876020 8.370890 2.770696 9.838015 4.355650 2.488839 6.539801 7.537487 0.000000 3.026169 2.410621 4.607517 2.857212 3.627578 2.174029 4.211981 4.938130 3.354476 4.875712 3.477483 4.564547 1.103685 5.709891 5.775530 4.671918 6.426249 7.056838 4.912806 3.620016 5.365019 2.861544 5.477177 0.000000 4.379594 4.148431 5.905619 3.478061 4.721468 2.165576 4.655480 4.907669 2.648954 5.724632 4.586024 4.056780 1.102680 6.391544 6.470909 5.505144 6.396122 7.594058 5.601798 2.378411 6.173467 4.174583 4.721290 1.796671 0.000000 3.409444 3.489240 4.981263 3.009692 3.156595 2.176226 4.320445 4.934580 3.208744 4.123610 2.937210 4.454157 1.106984 4.609020 4.740844 3.771361 6.432851 5.836052 5.088200 3.378861 4.738672 2.775739 5.314124 1.780651 1.782771 0.000000 5.019981 6.217938 5.155210 5.665984 3.407308 6.284096 6.028400 6.956145 7.155592 2.171026 3.929839 7.451576 6.464320 2.180640 1.096201 3.438481 7.754105 2.755902 5.885308 7.836735 2.521143 5.024227 8.310229 6.776055 7.368398 5.672504 0.000000 5.008394 5.017132 6.106758 6.009427 3.407165 5.982919 7.160220 8.202553 7.190013 3.930609 2.171640 8.185755 5.125215 2.179675 3.438692 1.096164 9.521876 2.756974 7.400075 7.507638 5.024827 2.533695 9.130722 5.041869 5.808875 4.185104 4.345637 0.000000 5.340002 6.659929 4.855940 4.116841 6.258098 4.945953 2.746395 2.180126 4.605244 5.988210 7.542956 3.413694 6.442362 8.297556 7.124726 8.463112 1.104000 9.571122 2.610277 5.544768 5.140390 7.954710 3.729730 6.897682 7.027370 6.802614 7.261152 9.477256 0.000000 6.233189 7.370753 6.138047 4.596994 7.143351 4.943005 3.443643 2.178995 4.111200 7.022417 8.277479 2.711203 6.430893 9.130501 8.093797 9.196648 1.103786 10.375701 3.819320 4.800555 6.337631 8.590363 2.491408 7.043684 6.747804 6.897370 8.288911 10.130068 1.788025 0.000000 5.678274 6.660877 5.356642 4.293419 6.975586 4.912068 3.033681 2.174381 4.384268 7.034666 8.146036 3.134848 6.400596 9.323461 8.287667 9.242862 1.107059 10.693567 3.141074 5.226525 6.319448 8.332647 3.280489 6.749740 6.830007 7.023814 8.597985 10.183261 1.778798 1.782281 0.000000 6.710967 7.157003 7.539677 7.471856 4.842789 7.496595 8.388317 9.292026 8.487039 4.621572 4.109323 9.309459 6.883075 2.180939 3.433939 2.714747 10.451189 1.103700 8.572748 8.785791 5.584705 4.839124 10.149271 7.092327 7.504921 5.816051 3.760195 2.506710 10.249887 10.919485 11.280080 0.000000 6.714456 7.536440 7.246747 7.350987 4.842308 7.582120 8.004784 8.850068 8.455665 4.115871 4.614667 9.033661 7.316865 2.181009 2.724157 3.425840 9.818923 1.103861 8.070968 8.880736 4.839236 5.581891 9.833971 7.653523 8.029881 6.296266 2.524184 3.748315 9.465795 10.244480 10.712776 1.787739 0.000000 6.661071 7.232494 7.133308 7.717763 4.813868 8.057010 8.479006 9.524577 9.138801 4.335036 4.350790 9.800704 7.645552 2.172646 3.066536 3.086055 10.551365 1.107238 8.433323 9.621215 5.168439 5.198922 10.709534 7.730404 8.440595 6.671951 3.164516 3.197943 10.189504 11.124639 11.333378 1.780487 1.780280 0.000000 C15H16O2S 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 0 244.22429999999986 AuxInfo=1/0/N:18,17,13,12,15,16,9,10,11,7,14,8,6,5,4,2,3,1/E:(5,6)(8,9)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s7;s6;s5;s5;s8s9;s6;;s10s14;s11s14;s8;s14;s7;s9;s10;s11;s12;s13;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6305580 0.2181816 0.2159091 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= 10440 NPrTT= 52428 LenC2= 9292 LenP2D= 29511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.86409081648 -1127.37000326205 0.494087554434 -1128.12693421642 -0.756930954371 -1127.78037400413 0.346560212285 -1128.47912200645 -0.698748002318 -1128.45893824647 0.020183759981 -1128.49767659115 -0.038738344681 -1128.51397140332 -0.016294812171 -1128.51415849933 -0.000187096011 -1128.51419274365 -0.000034244320 -1128.51420255734 -0.000009813687 -1128.51438169468 -0.000179137337 -1128.51438201534 -0.000000320661 -1128.51438183249 0.000000182851 -1128.51438224483 -0.000000412342 -1128.51438229459 -0.000000049760 -1128.51438229899 -0.000000004401 -1128.51438229927 -0.000000000280 -1128.51438229934 -0.000000000067 -1128.51438229938 -0.000000000045 -1128.51438230 20 1.123721336427e+03 -5.442733651819e+03 1.791618021866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907144. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.04D+02 7.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.90D+02 2.66D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.80D-01 9.20D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.90D-04 1.61D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.27D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.70D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.670 -16.386 181.764 4.014 -9.877 147.695 389.298 -56.944 427.312 11.358 -36.200 298.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2457.900S Tue Jun 6 15:57:24 2017 -88.28180 -18.74975 -18.74942 -9.95312 -9.95044 -9.94042 -9.93926 -9.93368 -9.93152 -9.93115 -9.92620 -9.92569 -9.92056 -9.92033 -9.91929 -9.90739 -9.90097 -9.89693 -7.87372 -5.89356 -5.89171 -5.89079 -0.95384 -0.86243 -0.80536 -0.80211 -0.73356 -0.72695 -0.70278 -0.69913 -0.66285 -0.65838 -0.61849 -0.60156 -0.57279 -0.55899 -0.54640 -0.52589 -0.48109 -0.45402 -0.44324 -0.43736 -0.42966 -0.41880 -0.40323 -0.39835 -0.39741 -0.38944 -0.38638 -0.38207 -0.37640 -0.36976 -0.36273 -0.35582 -0.34064 -0.33971 -0.33497 -0.32435 -0.32053 -0.31836 -0.31588 -0.25065 -0.24799 -0.24291 -0.23757 -0.22799 -0.22564 -0.22394 -0.22075 -0.07670 -0.06208 -0.05907 -0.05618 -0.04983 0.00290 0.00808 0.01588 0.07757 0.08009 0.08154 0.09177 0.09534 0.10124 0.11273 0.12121 0.12947 0.13168 0.14048 0.14300 0.14623 0.14680 0.15435 0.15989 0.16185 0.16637 0.17271 0.17479 0.18542 0.19052 0.20584 0.22115 0.22894 0.23710 0.24380 0.24944 0.25301 0.25491 0.26236 0.27060 0.27808 0.29141 0.29803 0.30425 0.30835 0.32389 0.33354 0.33909 0.34337 0.34676 0.35056 0.35642 0.36463 0.36767 0.37366 0.37565 0.38674 0.39095 0.39192 0.39838 0.40454 0.40999 0.41174 0.41490 0.41880 0.43626 0.44245 0.45261 0.47723 0.48812 0.49533 0.50472 0.51873 0.52037 0.55279 0.57126 0.58491 0.60127 0.60606 0.61085 0.61490 0.62743 0.64986 0.65836 0.68340 0.70675 0.72094 0.72942 0.73914 0.74247 0.78089 0.78413 0.80667 0.82766 0.83066 0.85967 0.87630 0.87983 0.89575 0.92996 0.95142 0.95560 0.97385 0.98309 0.99030 1.00273 1.02440 1.03047 1.03841 1.05761 1.06938 1.07584 1.07981 1.09806 1.10047 1.14030 1.15594 1.17209 1.19892 1.21017 1.25882 1.26386 1.30132 1.30784 1.33969 1.43022 1.43645 1.48873 1.57248 5.09429 5.13165 5.20409 7.48042 22.27401 22.29178 22.51673 22.53686 22.55379 22.56916 22.59745 22.62261 22.63583 22.64067 22.67473 22.68206 22.69197 22.76302 22.78855 41.45196 41.46899 191.73965 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 S O O 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 0.838531 -0.544087 -0.541070 -0.204290 -0.046690 0.475475 -0.417022 0.461907 -0.382501 -0.224815 -0.268601 -0.397390 -0.834657 0.450659 -0.365186 -0.385845 -0.799618 -0.800635 0.305255 0.238006 0.272046 0.292026 0.235585 0.282512 0.225967 0.247766 0.241970 0.243523 0.232049 0.223679 0.243138 0.229053 0.229039 0.244223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O C C C C C C C C C C C C C C C 0.838531 -0.544087 -0.541070 -0.204290 -0.046690 0.475475 -0.111767 0.461907 -0.144495 0.047231 0.023425 -0.161804 -0.078413 0.450659 -0.123216 -0.142322 -0.100752 -0.098319 0.00000 -4.26889973e-01 -6.92450352e-01 -2.51025607e+00 2.47670271e+02 -1.63861884e+01 1.81764388e+02 4.01365345e+00 -9.87715777e+00 1.47694911e+02 -6.3539 0.0010 0.0012 0.0018 0.6715 9.2142 27.8653 33.9596 38.8461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7863 33.8824 38.7800 42.4615 48.3404 107.0959 120.5233 133.0326 145.8544 160.2309 175.1596 221.4353 224.8962 247.7418 285.5062 309.1110 314.2701 316.5384 373.6979 388.1421 405.3524 436.6927 447.6858 456.5318 470.0764 515.0178 557.2239 590.3348 623.2578 663.4033 709.6267 712.6111 732.0381 772.6188 788.6074 826.7089 829.4771 845.3432 852.5758 912.5337 925.6973 959.1992 969.8470 978.4414 982.5296 990.4198 995.5372 1013.8127 1018.1437 1049.6858 1050.2812 1053.7095 1055.2221 1116.9449 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