Gaussian 09 GINC-KIMIK2027 CBGUSER 000264804 EM64L-G09RevD.01 5-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 186.23299999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25994.inp" -scrdir="/scratch/" chk=000264804.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 000264804 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 32 32 14 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 31.9720718 31.9720718 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 10 12 11 12 4 10 11 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 24 25 26 27 28 29 1.8475 1.807 1.8476 1.807 1.513 1.4643 1.4643 1.5465 1.5465 1.1225 1.5342 1.1073 1.1067 1.5342 1.1066 1.1073 1.5341 1.1061 1.1077 1.5341 1.1077 1.1062 1.1057 1.1069 1.1143 1.1106 1.1106 1.1144 1.1099 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 1 3 3 24 2 2 2 3 3 26 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 11 11 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 24 25 24 25 25 3 26 27 26 27 27 2 28 29 28 29 29 101.8011 101.8012 115.1106 115.094 111.8105 109.4214 109.4439 110.4563 109.0901 109.2054 109.202 110.5686 109.7212 110.7292 110.0871 109.3068 106.341 110.5672 110.7321 109.7239 109.3014 110.0857 106.3438 111.4135 109.6538 109.7975 109.9897 109.833 106.0095 111.4158 109.7967 109.6534 109.8323 109.9895 106.0091 110.8605 110.055 109.8165 110.0546 109.8162 106.1287 114.348 104.9707 109.0874 110.7142 110.0217 107.3781 114.3488 109.0832 104.9658 110.0266 110.7109 107.3847 110.4393 108.0659 111.3636 108.0672 111.3636 107.3784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 12 10 10 10 12 12 12 11 11 11 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 12 12 12 11 11 11 12 12 12 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 9 9 9 9 9 9 9 9 3 24 25 2 28 29 3 26 27 1 28 29 5 6 13 5 6 13 1 24 25 1 24 25 2 26 27 2 26 27 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 -60.0436 178.4305 63.6157 55.6626 173.6772 -68.6162 60.0377 -63.6253 -178.4434 -55.6597 -173.6735 68.6192 -173.5598 -54.0728 66.1888 54.1754 173.6624 -66.076 -66.1664 52.145 170.6774 67.6248 -174.0638 -55.5314 66.178 -170.667 -52.1253 -67.6213 55.5337 174.0754 178.1898 56.575 -60.5051 58.485 -63.1298 179.7901 -60.797 177.5882 60.5082 -178.1738 60.5269 -56.5599 -58.4829 -179.7822 63.1309 60.8012 -60.4981 -177.585 -57.3372 -179.3409 64.5669 64.0615 -57.9422 -174.0344 -179.4806 58.5157 -57.5765 57.3357 -64.5686 179.3404 179.4782 57.5739 -58.517 -64.0644 174.0313 57.9403 55.0071 176.9972 -66.5225 176.8164 -61.1935 55.2868 -66.8765 55.1137 171.594 -55.0072 -176.9976 66.5225 66.8765 -55.1139 -171.5938 -176.8173 61.1923 -55.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 31177 LenC2= 6156 LenP2D= 20064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.48D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00456 0.00494 0.00584 0.00980 0.00985 0.01253 0.01844 0.01921 0.02233 0.03663 0.03867 0.03880 0.04195 0.04396 0.04737 0.04823 0.04891 0.04925 0.05263 0.05452 0.05617 0.05835 0.06304 0.06705 0.07156 0.07880 0.07906 0.08148 0.08154 0.08173 0.08242 0.08292 0.08842 0.08913 0.09890 0.10427 0.11305 0.11767 0.11995 0.12010 0.12322 0.12343 0.14583 0.15915 0.16308 0.16457 0.16835 0.18086 0.21466 0.22252 0.22447 0.24839 0.25185 0.26531 0.27195 0.27720 0.28664 0.28787 0.29188 0.31390 0.31536 0.32236 0.32514 0.32537 0.32631 0.32741 0.32847 0.32852 0.32889 0.32898 0.32943 0.32957 0.33011 0.33028 0.33098 0.33269 0.34819 0.35618 0.37920 0.39485 RFO step: Lambda=-2.91641022D-06. 1 2 3 0.00195698 0.00000217 0.00000000 0.00000548 0.00000530 0.00000530 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.69725 3.56879 3.69693 3.56867 2.84863 2.73599 2.73658 2.92973 2.92939 2.10693 2.92375 2.09625 2.08944 2.92451 2.08950 2.09661 2.91729 2.09185 2.09670 2.91667 2.09661 2.09184 2.09193 2.09697 2.07208 2.08406 2.08395 2.07185 2.07726 2.08462 1.65035 1.64930 2.04415 2.03998 1.96425 1.93281 1.93507 1.89002 1.92505 1.89014 1.88931 1.95420 1.89703 1.92888 1.91792 1.88674 1.87762 1.95378 1.92677 1.89812 1.88777 1.91731 1.87867 1.95033 1.90751 1.90621 1.93077 1.90487 1.86190 1.95157 1.90549 1.90621 1.90538 1.93101 1.86188 1.92069 1.92744 1.91039 1.92673 1.91033 1.86745 2.00387 1.81620 1.84090 1.96336 1.91754 1.91545 2.00318 1.84060 1.81629 1.91824 1.96372 1.91522 2.00301 1.87458 1.89560 1.87470 1.89535 1.91987 -1.06851 3.06118 1.04505 1.05660 3.13947 -1.06795 1.07198 -1.04183 -3.05762 -1.05785 -3.14065 1.06684 -2.97584 -0.83298 1.23734 0.89963 3.04250 -1.17038 -1.17331 0.89943 3.03882 1.26489 -2.94554 -0.80616 1.17288 -3.03960 -0.89975 -1.26713 0.80358 2.94343 3.09173 0.96973 -1.08702 0.94306 -1.17894 3.04750 -1.12152 3.03967 0.98292 -3.08893 1.09024 -0.96721 -0.94158 -3.04559 1.18014 1.12351 -0.98050 -3.03795 -0.97538 -3.11830 1.13397 1.13457 -1.00836 -3.03927 -3.10412 1.03613 -0.99478 0.97353 -1.13676 3.11668 3.10007 0.98978 -1.03996 -1.13711 3.03579 1.00604 0.97401 3.10554 -1.12607 3.10363 -1.04802 1.00355 -1.13611 0.99542 3.04699 -0.97346 -3.10541 1.12666 1.13689 -0.99505 -3.04617 -3.10243 1.04881 -1.00231 -0.00005 0.00011 -0.00013 0.00015 -0.00027 0.00048 0.00039 -0.00010 0.00001 -0.00004 0.00009 0.00002 0.00005 0.00001 -0.00006 0.00006 0.00004 0.00000 0.00002 0.00008 0.00001 0.00000 0.00001 0.00002 -0.00008 -0.00001 -0.00002 0.00006 0.00001 -0.00003 0.00001 -0.00005 0.00043 -0.00044 -0.00001 -0.00037 0.00031 0.00000 0.00003 0.00009 -0.00006 -0.00004 -0.00003 0.00002 0.00007 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00012 -0.00011 -0.00003 0.00004 0.00002 0.00001 -0.00007 -0.00001 0.00002 0.00013 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00012 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00000 0.00005 0.00002 -0.00003 -0.00004 0.00002 -0.00006 -0.00006 0.00004 -0.00003 -0.00003 0.00008 0.00011 0.00015 0.00012 -0.00011 -0.00007 -0.00010 0.00015 0.00015 0.00012 0.00000 -0.00001 -0.00003 0.00017 0.00013 0.00016 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00016 0.00016 0.00013 -0.00008 -0.00007 -0.00010 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00198 0.00065 -0.00193 0.00065 -0.00057 0.00127 0.00109 -0.00018 0.00004 -0.00005 0.00008 0.00000 0.00010 0.00009 0.00001 0.00001 0.00021 0.00001 0.00001 0.00026 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00011 -0.00008 -0.00005 0.00014 0.00025 -0.00018 -0.00114 -0.00047 -0.00086 0.00045 0.00024 -0.00012 0.00004 0.00027 -0.00021 -0.00024 0.00012 0.00002 0.00033 -0.00001 -0.00018 0.00030 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0.00118 3.69579 3.56893 3.69534 3.56886 2.84813 2.73781 2.73831 2.92946 2.92922 2.10684 2.92391 2.09634 2.08945 2.92465 2.08939 2.09676 2.91754 2.09186 2.09674 2.91699 2.09664 2.09185 2.09197 2.09704 2.07200 2.08408 2.08395 2.07194 2.07731 2.08453 1.65034 1.64941 2.04476 2.03867 1.96397 1.93171 1.93591 1.89024 1.92430 1.89057 1.88971 1.95389 1.89667 1.92921 1.91808 1.88696 1.87759 1.95345 1.92698 1.89807 1.88753 1.91746 1.87896 1.95037 1.90747 1.90604 1.93067 1.90492 1.86213 1.95187 1.90513 1.90624 1.90532 1.93093 1.86204 1.92085 1.92735 1.91029 1.92676 1.91021 1.86756 2.00461 1.81642 1.84154 1.96355 1.91641 1.91485 2.00386 1.84152 1.81628 1.91734 1.96352 1.91482 2.00306 1.87459 1.89568 1.87466 1.89545 1.91966 -1.06840 3.06044 1.04463 1.05693 3.13978 -1.06785 1.07179 -1.04194 -3.05764 -1.05820 -3.14102 1.06670 -2.97610 -0.83437 1.23706 0.90079 3.04251 -1.16924 -1.17300 0.90072 3.03865 1.26341 -2.94606 -0.80812 1.17349 -3.03801 -0.89947 -1.26556 0.80613 2.94467 3.09388 0.97211 -1.08457 0.94541 -1.17635 3.05015 -1.11949 3.04194 0.98525 -3.08958 1.08997 -0.96792 -0.94357 -3.04720 1.17809 1.12185 -0.98178 -3.03967 -0.97620 -3.11900 1.13311 1.13320 -1.00960 -3.04067 -3.10532 1.03507 -0.99600 0.97378 -1.13639 3.11705 3.10021 0.99005 -1.03971 -1.13668 3.03634 1.00659 0.97275 3.10436 -1.12723 3.10226 -1.04931 1.00229 -1.13723 0.99439 3.04598 -0.97200 -3.10396 1.12803 1.13805 -0.99391 -3.04511 -3.10116 1.05007 -1.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000096 0.008986 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.198317e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 10 12 11 12 4 10 11 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 24 25 26 27 28 29 1.9565 1.8885 1.9563 1.8885 1.5074 1.4478 1.4481 1.5503 1.5502 1.1149 1.5472 1.1093 1.1057 1.5476 1.1057 1.1095 1.5438 1.107 1.1095 1.5434 1.1095 1.107 1.107 1.1097 1.0965 1.1028 1.1028 1.0964 1.0992 1.1031 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 4 4 10 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 1 3 3 24 2 2 2 3 3 26 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 11 11 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 24 25 24 25 25 3 26 27 26 27 27 2 28 29 28 29 29 94.5581 94.4981 117.1214 116.8821 112.5433 110.7417 110.8711 108.2902 110.2973 108.297 108.2493 111.9672 108.6917 110.5164 109.8885 108.1024 107.5798 111.9436 110.3956 108.7543 108.1614 109.8538 107.6398 111.7459 109.2925 109.2177 110.6249 109.1409 106.6791 111.8165 109.1765 109.2176 109.17 110.6387 106.6777 110.0475 110.4339 109.4574 110.3936 109.4538 106.9969 114.8134 104.0606 105.4761 112.4925 109.8671 109.747 114.7736 105.4587 104.066 109.9073 112.5126 109.7341 114.764 107.4056 108.6101 107.4127 108.5953 110.0006 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 10 10 10 12 12 12 11 11 11 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 12 12 12 11 11 11 12 12 12 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 9 9 9 9 9 9 9 3 24 25 2 28 29 3 26 27 1 28 29 5 6 13 5 6 13 1 24 25 1 24 25 2 26 27 2 26 27 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 -61.2208 175.3924 59.8772 60.539 179.8786 -61.1889 61.4197 -59.6926 -175.1885 -60.6104 -179.9461 61.1255 -170.5031 -47.726 70.8942 51.5451 174.3222 -67.0576 -67.2259 51.5338 174.1117 72.4731 -168.7672 -46.1893 67.2011 -174.1562 -51.5519 -72.6012 46.0416 168.6459 177.1431 55.5615 -62.2814 54.0334 -67.5482 174.6089 -64.2583 174.1601 56.3172 -176.9825 62.4661 -55.4171 -53.9483 -174.4997 67.6171 64.3727 -56.1788 -174.062 -55.8849 -178.6656 64.9715 65.006 -57.7747 -174.1376 -177.8532 59.3661 -56.9968 55.7791 -65.1316 178.5724 177.6211 56.7104 -59.5855 -65.1516 173.9377 57.6418 55.8069 177.9346 -64.519 177.8252 -60.0472 57.4992 -65.0942 57.0335 174.5799 -55.7753 -177.9268 64.5528 65.1393 -57.0123 -174.5327 -177.7563 60.0921 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.23299999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968364 0.000000 2.790719 2.790784 0.000000 3.327471 3.327355 1.512979 0.000000 4.747723 3.881309 2.497376 1.546518 0.000000 3.879812 4.747013 2.497709 1.546501 2.519487 0.000000 5.698870 4.997695 3.859684 2.532310 1.534184 2.952852 0.000000 4.996845 5.698012 3.859892 2.532282 2.952801 1.534194 2.526486 0.000000 6.029483 6.029668 4.356311 2.976778 2.534919 2.534959 1.534113 1.534110 0.000000 1.847500 3.257658 1.464303 2.512691 3.839769 2.938329 5.037622 4.387550 5.272154 0.000000 3.257643 1.847557 1.464308 2.512466 2.938510 3.839973 4.387361 5.037504 5.272225 2.425216 0.000000 1.807018 1.807012 3.241691 4.002485 5.056675 5.055540 6.150695 6.149770 6.873028 2.836214 2.836255 0.000000 2.976160 2.974890 2.176250 1.122455 2.189450 2.189390 2.779728 2.779674 3.345199 2.849946 2.848786 3.586404 0.000000 5.317293 4.540883 2.712211 2.184838 1.107290 2.780393 2.178692 3.356945 2.818774 4.064156 3.203616 5.663797 3.107925 0.000000 4.904029 3.333541 2.759164 2.197258 1.106651 3.493636 2.168197 3.963873 3.488009 4.168023 2.608075 4.806501 2.537513 1.772089 0.000000 3.331205 4.902490 2.759795 2.197269 3.493649 1.106637 3.963876 2.168126 3.487980 2.608373 4.168123 4.804513 2.537415 3.793736 4.358377 0.000000 4.538822 5.317322 2.712557 2.184860 2.780440 1.107293 3.357033 2.178686 2.818828 3.202589 4.065077 5.662779 3.107907 2.581725 3.793747 1.772113 0.000000 6.689555 5.648682 4.663088 3.492626 2.172289 3.952344 1.106150 3.486521 2.176530 5.951605 4.992792 6.980494 3.790760 2.498961 2.490386 5.006080 4.173296 0.000000 5.560336 4.790778 4.199178 2.811097 2.175284 3.389221 1.107690 2.828529 2.175677 5.264526 4.605017 5.930065 2.595521 3.092918 2.487267 4.227416 4.060551 1.768162 0.000000 4.790556 5.558790 4.199384 2.811070 3.389175 2.175282 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74102 1.22740 0.97698 1.00904 1.06703 0.83511 1.80144 1.79814 1.79780 0.21045 0.21138 0.21125 0.73861 0.69074 0.68915 0.64048 0.58046 0.53547 0.74102 1.22740 0.97698 1.00904 1.06702 0.83514 1.80173 1.79769 1.79796 0.21041 0.21147 0.21121 0.74229 0.68481 0.69140 0.64971 0.56961 0.53718 1.15940 0.83086 0.82928 0.74893 0.94164 0.90502 1.16255 0.11232 -0.02344 0.36115 1.17441 0.81410 0.73132 0.55214 0.79811 0.88919 0.88234 -0.00367 -0.00088 0.07552 1.17427 0.81418 0.72259 0.63346 0.87872 0.88564 0.90371 0.10583 0.14968 0.18163 1.17427 0.81418 0.72257 0.63353 0.87789 0.88540 0.90483 0.10423 0.15029 0.18243 1.17428 0.81424 0.72235 0.62515 0.87265 0.89229 0.89995 0.10334 0.12876 0.17811 1.17428 0.81424 0.72237 0.62520 0.87334 0.89220 0.89934 0.10519 0.12723 0.17799 1.17428 0.81427 0.72404 0.61326 0.89053 0.85860 0.91479 0.14647 0.05562 0.19957 1.17434 0.81417 0.71742 0.81104 0.89642 0.87315 0.86050 0.25537 0.17287 0.18022 1.17434 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AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.181287 0.000000 2.881258 2.880730 0.000000 3.442053 3.436801 1.507428 0.000000 4.881164 3.978911 2.516197 1.550344 0.000000 3.917446 4.850962 2.518008 1.550164 2.544392 0.000000 5.858970 5.132827 3.895899 2.567472 1.547184 2.972252 0.000000 5.089762 5.831804 3.897138 2.567296 2.971059 1.547583 2.529618 0.000000 6.159925 6.175766 4.391806 3.015918 2.558672 2.559801 1.543762 1.543436 0.000000 1.956503 3.389982 1.447824 2.521593 3.850659 2.940132 5.076355 4.429948 5.301154 0.000000 3.389316 1.956333 1.448134 2.518632 2.965161 3.854632 4.444429 5.078026 5.317960 2.408509 0.000000 1.888521 1.888461 3.202450 4.037758 5.105842 5.059667 6.265026 6.228543 6.973392 2.825186 2.823651 0.000000 3.090132 3.046068 2.137835 1.114942 2.175313 2.174528 2.829513 2.829416 3.411339 2.867979 2.834382 3.638775 0.000000 5.424316 4.611318 2.714444 2.176323 1.109290 2.832344 2.189069 3.396805 2.848289 4.038400 3.185464 5.661800 3.086549 0.000000 5.052353 3.413966 2.794831 2.197197 1.105686 3.508943 2.163193 3.962851 3.498177 4.199831 2.674152 4.868178 2.492283 1.787168 0.000000 3.314947 4.982442 2.796769 2.195519 3.507965 1.105715 3.962848 2.164337 3.499369 2.653964 4.187182 4.782945 2.488637 3.850602 4.357300 0.000000 4.530364 5.417501 2.716718 2.177124 2.833911 1.109479 3.399823 2.189115 2.850503 3.133708 4.064110 5.618229 3.086650 2.670925 3.852262 1.788029 0.000000 6.848265 5.762958 4.689844 3.518059 2.179640 3.979800 1.106957 3.498988 2.193730 5.975273 5.036942 7.083749 3.828665 2.502554 2.483695 5.015448 4.231846 0.000000 5.732181 4.935616 4.236651 2.846413 2.180578 3.379625 1.109526 2.803248 2.176581 5.323210 4.683017 6.085141 2.655162 3.098893 2.468196 4.183150 4.075269 1.778038 0.000000 4.913161 5.683864 4.238399 2.846912 3.379780 2.180359 2.803972 1.109479 2.176638 4.687852 5.309109 6.046797 2.655812 4.073705 4.185337 2.466968 3.098493 3.817977 2.620646 0.000000 5.691289 6.811857 4.690797 3.517274 3.978069 2.179018 3.499140 1.106953 2.193615 5.011411 5.979178 7.027548 3.828254 4.227733 5.014810 2.485295 2.500465 4.355638 3.817702 1.777980 0.000000 7.024988 7.036863 5.449861 4.021384 3.519681 3.520247 2.191330 2.190529 1.107000 6.323675 6.336608 7.866548 4.238286 3.857684 4.333929 4.334405 3.859198 2.541537 2.500820 2.500198 2.541124 0.000000 6.643821 6.676040 4.569336 3.420273 2.837155 2.838663 2.180785 2.180453 1.109667 5.490212 5.522432 7.457248 4.088274 2.677234 3.833081 3.835556 2.680110 2.511668 3.092360 3.092286 2.511072 1.781848 0.000000 2.464265 4.411721 2.124422 2.767834 4.151389 2.559465 5.190479 4.039844 5.088233 1.096498 3.367748 3.781286 3.224621 4.248929 4.739821 2.041318 2.615626 6.138398 5.511247 4.401806 4.402734 6.078465 5.200986 0.000000 2.489109 3.648896 2.097070 3.455942 4.600722 3.933308 5.954173 5.458212 6.243250 1.102838 2.568631 2.903356 3.857493 4.626354 4.825343 3.677718 3.927518 6.768137 6.262613 5.776044 6.004170 7.298797 6.322979 1.798805 0.000000 3.645511 2.488665 2.097798 3.454389 3.946593 4.608900 5.466266 5.959559 6.257518 2.568378 1.102781 2.899429 3.834061 3.962387 3.682391 4.822757 4.652944 6.019518 5.769013 6.255140 6.777004 7.310120 6.350404 3.555766 2.234176 0.000000 4.411938 2.464112 2.124840 2.764071 2.586583 4.173350 4.054081 5.205822 5.119783 3.367561 1.096374 3.779791 3.173732 2.699117 2.034986 4.744015 4.306695 4.430503 4.380836 5.499593 6.163166 6.103093 5.260857 4.209628 3.554850 1.798514 0.000000 2.452919 2.452963 4.229370 4.885602 5.935518 5.879739 6.965374 6.919221 7.702808 3.824345 3.823076 1.099240 4.297135 6.594135 5.633246 5.529949 6.541552 7.787617 6.635089 6.585440 7.715977 8.518491 8.285767 4.693796 3.930332 3.926542 4.692719 0.000000 2.472464 2.472204 3.462036 4.602261 5.617718 5.583589 6.921684 6.894925 7.611487 2.944905 2.942293 1.103134 4.427488 5.993215 5.375625 5.312899 5.959675 7.691025 6.876867 6.849515 7.648801 8.572743 7.966370 3.925392 2.596112 2.590780 3.921892 1.804087 0.000000 1.2207593 0.4450417 0.3759137 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 31177 LenC2= 6123 LenP2D= 19936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.52D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1203.05282892136 -1203.10035744531 -0.047528523954 -1203.27034919966 -0.169991754355 -1203.27015023626 0.000198963406 -1203.28044807906 -0.010297842799 -1203.28284151813 -0.002393439072 -1203.28288052132 -0.000039003191 -1203.28288217102 -0.000001649700 -1203.28344589715 -0.000563726127 -1203.28344662232 -0.000000725172 -1203.28344660017 0.000000022143 -1203.28344665319 -0.000000053010 -1203.28344665560 -0.000000002419 -1203.28344665608 -0.000000000480 -1203.28344665607 0.000000000016 -1203.28344665607 0.000000000002 -1203.28344666 16 1.199396581661e+03 -4.799222136030e+03 1.415827429552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05909409e-01 8.01228506e-03 5.46262581e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 7 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 0.000726613 0.046223966 -0.027509483 0.001664703 -0.047180266 -0.025714201 -0.003556039 -0.000028359 0.001477330 0.003302676 0.000215238 0.010921307 0.003676520 -0.002766388 -0.002264208 0.003393787 0.002855803 -0.002426217 -0.003871145 -0.006792800 -0.001279956 -0.004075016 0.006548028 -0.001553549 -0.006755798 -0.000080110 -0.003164161 -0.010087358 -0.001311186 0.024188645 -0.010120857 0.002040402 0.024037600 0.024077207 0.000270783 0.002302290 -0.000617241 0.000064767 0.005281427 0.000358561 0.002446035 0.001095809 -0.001961139 0.000218404 -0.002474712 -0.001889448 -0.000357707 -0.002451212 0.000381375 -0.002388640 0.001195992 -0.000326637 -0.000999212 0.000368216 0.000863601 0.001081008 -0.000889255 0.000917424 -0.001102393 -0.000822727 -0.000313532 0.000997697 0.000338244 -0.001059859 -0.000038807 -0.000996624 0.000804073 0.000057875 0.002129532 0.007463136 -0.007989128 -0.001450815 -0.002456864 -0.002721697 -0.002447265 -0.002510269 0.002585679 -0.002524151 0.007309605 0.008087763 -0.001782747 -0.004425829 0.000056812 0.005036265 -0.000912251 0.000006434 0.001378628 0.047180266 0.009900149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1203.29888684909 -1203.29908613160 -0.000199282505 -1203.29908333568 0.000002795915 -1203.29908771515 -0.000004379469 -1203.29947197709 -0.000384261941 -1203.29947262639 -0.000000649296 -1203.29947259622 0.000000030165 -1203.29947267123 -0.000000075006 -1203.29947267446 -0.000000003227 -1203.29947267491 -0.000000000452 -1203.29947267498 -0.000000000069 -1203.29947267497 0.000000000005 -1203.29947267 12 1.198928505882e+03 -4.764453379247e+03 1.398738553612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -88.068529 -88.068391 -14.021047 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0.515845 0.532398 0.539071 0.559902 0.608861 0.615843 0.618230 0.658178 0.691820 0.715473 0.723655 0.724644 0.786233 0.837888 0.886005 0.903600 0.912002 0.915978 0.961840 0.966567 0.992866 1.000558 1.006793 1.054422 1.063633 1.101311 1.103375 1.110908 1.118470 1.134698 1.147066 1.150143 1.171064 1.184823 1.212677 1.219048 1.228115 1.310873 1.324125 1.398035 1.464931 1.571334 5.148730 5.156850 5.169123 5.170263 5.221778 5.233221 7.317618 7.469463 22.449882 22.503868 22.561193 22.575382 22.605724 22.607172 22.660285 22.676673 22.693885 31.519090 191.540838 191.710007 121.096323 121.096326 22.048127 15.957538 15.958458 15.957765 15.959946 15.957173 15.957312 15.958015 15.958338 15.958330 18.393149 18.393137 17.454682 17.454660 17.459759 17.459757 17.473222 17.473221 1.762558 1.349160 1.760456 1.686237 1.484308 1.477226 1.527025 2.118375 1.662868 1.446049 1.425906 1.250195 1.075654 1.344996 1.047222 1.082706 1.041851 1.013303 1.104409 1.252076 1.360613 1.381935 1.559453 1.418565 1.343531 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13.874985 29.664638 29.725204 57.407240 57.402096 57.396100 57.398831 57.412055 57.410521 57.363899 57.384089 57.389149 80.071707 495.052094 495.237990 1.198928505882D+03 PT1145.200S Mon Mar 5 23:22:59 2018 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 S S N 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 0.238042 0.237937 -0.027707 0.087436 -0.449722 -0.449616 -0.411114 -0.411368 -0.391439 -0.755501 -0.755061 -0.915192 0.229542 0.212454 0.200405 0.200570 0.212373 0.200418 0.202179 0.202208 0.200422 0.201219 0.193834 0.291138 0.282635 0.282595 0.290942 0.305191 0.295181 0.00000 -9.94405 -9.93216 -9.89420 -9.89402 -9.89252 -9.89251 -9.88993 -7.66918 -7.66904 -5.69177 -5.69165 -5.68854 -5.68840 -5.67840 -5.67827 -0.86905 -0.75221 -0.72161 -0.69356 -0.67115 -0.66882 -0.59279 -0.59010 -0.54859 -0.54486 -0.51034 -0.48697 -0.46236 -0.42604 -0.41979 -0.40694 -0.39366 -0.38749 -0.38575 -0.37398 -0.34085 -0.34013 -0.33486 -0.33062 -0.32993 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31.51909 191.54084 191.71001 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 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 -88.06853 -88.06839 -14.02105 -9.95429 -9.95428 -9.94405 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H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22732 0.97805 1.00867 1.07116 0.86660 1.80086 1.79584 1.79778 0.21103 0.21208 0.21176 0.72365 0.65621 0.68120 0.68378 0.57640 0.59789 0.74107 1.22732 0.97806 1.00866 1.07118 0.86707 1.80132 1.79535 1.79780 0.21097 0.21215 0.21176 0.72939 0.65006 0.68155 0.69826 0.56168 0.59782 1.15934 0.83094 0.82871 0.72299 0.95276 0.92084 1.15550 0.09453 -0.02313 0.35731 1.17440 0.81411 0.73153 0.55005 0.79727 0.89009 0.88608 -0.00656 -0.00034 0.08956 1.17428 0.81420 0.72220 0.63704 0.87448 0.88470 0.90358 0.10177 0.15014 0.18610 1.17428 0.81420 0.72184 0.63982 0.87517 0.88303 0.90491 0.10044 0.15147 0.18715 1.17430 0.81425 0.72198 0.63425 0.86509 0.89041 0.89954 0.10095 0.12551 0.17762 1.17430 0.81424 0.72189 0.63529 0.86488 0.89184 0.89834 0.10194 0.12562 0.17807 1.17430 0.81428 0.72349 0.62314 0.88906 0.85433 0.91211 0.14224 0.05555 0.19210 1.17441 0.81417 0.72159 0.80286 0.89536 0.87105 0.83184 0.24163 0.16190 0.18734 1.17441 0.81417 0.72164 0.80135 0.89011 0.87647 0.83203 0.23484 0.16629 0.18471 1.17440 0.81421 0.70930 0.88413 0.86563 0.77992 0.96798 0.21823 0.14583 0.28339 0.50977 0.25725 0.51127 0.28213 0.51733 0.27591 0.51702 0.27171 0.51132 0.28290 0.51489 0.28466 0.51276 0.28907 0.51275 0.28862 0.51489 0.28466 0.51501 0.28415 0.51315 0.29857 0.51567 0.19492 0.51126 0.21707 0.51122 0.21823 0.51566 0.19823 0.50773 0.20253 0.50632 0.20960 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 S S N 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 0.158636 0.158529 0.000213 0.073804 -0.448482 -0.452313 -0.403894 -0.406412 -0.380616 -0.702155 -0.696023 -0.843033 0.232986 0.206598 0.206759 0.211266 0.205780 0.200453 0.198175 0.198625 0.200442 0.200836 0.188275 0.289415 0.271665 0.270545 0.286108 0.289738 0.284080 0.00000 -5.26663903e-01 -3.40744440e-03 7.34329906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3386 -0.0087 1.8665 2.2969 -86.9032 -93.1586 -89.8391 0.0838 4.0405 0.0702 3.0638 -3.1917 0.1279 0.0838 4.0405 0.0702 -88.2669 -3.1958 28.7416 -56.5967 0.0656 13.0819 -27.3307 -0.7624 21.5393 -0.0330 -2919.7570 -951.2084 -406.7302 -8.5975 49.8752 -16.2472 6.4796 58.3018 6.3956 -730.6036 -527.2656 -228.6941 1.5474 39.1029 -3.9081 0 -1203.2994727 5.626E-9 1.197E-4 2.2778442,-2.372925,0.0950808,0.0623162,3.0039778,0.0521829 C01 [X(C9H17N1S2)] -0.5266639 -0.0034074 0.7343299 @ -0.000031663 0.000114143 0.000037829 -0.000077424 -0.000101584 0.000086793 -0.000625418 0.000066192 0.000086558 0.000087635 0.000057735 -0.000030410 0.000193537 -0.000001864 0.000113736 0.000028940 0.000004363 -0.000050774 -0.000021625 -0.000051338 -0.000070350 -0.000002621 0.000054974 -0.000003500 -0.000119836 -0.000021295 -0.000037527 0.000276025 0.000462690 -0.000110454 0.000233183 -0.000432438 -0.000303800 0.000018276 0.000024611 0.000077480 0.000027920 0.000000567 0.000047286 0.000017850 0.000033253 0.000019367 0.000059382 -0.000042428 0.000069959 -0.000064644 -0.000046988 -0.000050515 -0.000043480 -0.000022912 0.000052927 0.000018234 -0.000011715 0.000024605 0.000029342 0.000009991 -0.000018112 0.000036147 -0.000024761 -0.000010041 -0.000003482 -0.000008200 0.000002727 0.000002481 -0.000027492 -0.000037220 0.000001021 -0.000006909 0.000012099 0.000099571 -0.000016907 0.000025469 -0.000054310 -0.000026791 0.000033335 -0.000075729 0.000040738 0.000050553 -0.000040235 -0.000049347 -0.000023642 0.000031916 0.000007821 0.000023499 -0.000000991 0.000015891 -0.000017876 186.23299999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264804 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.23299999999995 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17850.inp" -scrdir="/scratch/" chk=000264804-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 000264804 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 32 32 14 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 31.9720718 31.9720718 14.0030740 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 0 0 2 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 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| 0.000414 0.000116 0.090109 0.028449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.4868563202 170 380 170 55 55 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 29 29 29 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 0 186.23299999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.181287 0.000000 2.881258 2.880730 0.000000 3.442052 3.436802 1.507427 0.000000 4.881164 3.978912 2.516196 1.550343 0.000000 3.917445 4.850962 2.518008 1.550164 2.544392 0.000000 5.858969 5.132827 3.895899 2.567471 1.547183 2.972252 0.000000 5.089761 5.831804 3.897138 2.567297 2.971059 1.547583 2.529619 0.000000 6.159924 6.175766 4.391805 3.015918 2.558671 2.559800 1.543762 1.543436 0.000000 1.956503 3.389982 1.447825 2.521593 3.850659 2.940132 5.076355 4.429948 5.301154 0.000000 3.389317 1.956332 1.448135 2.518632 2.965161 3.854632 4.444429 5.078026 5.317961 2.408509 0.000000 1.888521 1.888460 3.202450 4.037758 5.105842 5.059667 6.265026 6.228543 6.973391 2.825186 2.823651 0.000000 3.090131 3.046069 2.137834 1.114942 2.175313 2.174528 2.829512 2.829416 3.411339 2.867979 2.834382 3.638775 0.000000 5.424315 4.611318 2.714443 2.176322 1.109289 2.832344 2.189069 3.396805 2.848289 4.038400 3.185464 5.661800 3.086549 0.000000 5.052352 3.413967 2.794830 2.197196 1.105686 3.508943 2.163192 3.962851 3.498176 4.199831 2.674152 4.868178 2.492283 1.787168 0.000000 3.314947 4.982442 2.796769 2.195519 3.507965 1.105715 3.962848 2.164337 3.499369 2.653964 4.187183 4.782945 2.488636 3.850601 4.357300 0.000000 4.530364 5.417502 2.716718 2.177124 2.833911 1.109479 3.399823 2.189115 2.850503 3.133708 4.064110 5.618229 3.086649 2.670924 3.852261 1.788029 0.000000 6.848264 5.762958 4.689843 3.518059 2.179640 3.979800 1.106957 3.498989 2.193730 5.975273 5.036943 7.083749 3.828665 2.502554 2.483695 5.015448 4.231846 0.000000 5.732181 4.935616 4.236650 2.846413 2.180578 3.379625 1.109526 2.803248 2.176581 5.323210 4.683017 6.085141 2.655162 3.098892 2.468196 4.183149 4.075269 1.778037 0.000000 4.913161 5.683865 4.238399 2.846913 3.379780 2.180359 2.803972 1.109479 2.176637 4.687852 5.309110 6.046797 2.655812 4.073704 4.185336 2.466968 3.098493 3.817976 2.620646 0.000000 5.691289 6.811857 4.690797 3.517274 3.978069 2.179018 3.499140 1.106953 2.193615 5.011411 5.979179 7.027548 3.828254 4.227733 5.014810 2.485295 2.500465 4.355637 3.817702 1.777979 0.000000 7.024987 7.036863 5.449860 4.021384 3.519681 3.520247 2.191330 2.190529 1.107000 6.323675 6.336609 7.866548 4.238286 3.857684 4.333929 4.334405 3.859198 2.541537 2.500821 2.500197 2.541124 0.000000 6.643821 6.676040 4.569336 3.420273 2.837155 2.838663 2.180785 2.180454 1.109668 5.490213 5.522432 7.457248 4.088274 2.677234 3.833081 3.835556 2.680111 2.511668 3.092360 3.092286 2.511073 1.781848 0.000000 2.464265 4.411721 2.124422 2.767834 4.151389 2.559465 5.190479 4.039844 5.088232 1.096498 3.367748 3.781286 3.224620 4.248929 4.739821 2.041318 2.615626 6.138397 5.511247 4.401806 4.402734 6.078465 5.200986 0.000000 2.489109 3.648895 2.097070 3.455942 4.600721 3.933307 5.954172 5.458211 6.243249 1.102838 2.568631 2.903356 3.857491 4.626353 4.825342 3.677718 3.927518 6.768137 6.262612 5.776043 6.004169 7.298796 6.322978 1.798805 0.000000 3.645512 2.488665 2.097799 3.454389 3.946593 4.608900 5.466266 5.959559 6.257518 2.568379 1.102781 2.899430 3.834061 3.962386 3.682391 4.822757 4.652944 6.019518 5.769013 6.255141 6.777004 7.310120 6.350404 3.555766 2.234176 0.000000 4.411938 2.464112 2.124840 2.764071 2.586584 4.173350 4.054081 5.205823 5.119784 3.367562 1.096374 3.779791 3.173733 2.699117 2.034986 4.744015 4.306696 4.430503 4.380836 5.499594 6.163167 6.103094 5.260858 4.209628 3.554850 1.798514 0.000000 2.452919 2.452963 4.229370 4.885602 5.935518 5.879739 6.965374 6.919220 7.702807 3.824345 3.823077 1.099240 4.297135 6.594135 5.633246 5.529948 6.541552 7.787617 6.635089 6.585440 7.715977 8.518491 8.285767 4.693796 3.930332 3.926543 4.692719 0.000000 2.472465 2.472203 3.462037 4.602261 5.617718 5.583589 6.921683 6.894925 7.611486 2.944905 2.942293 1.103134 4.427488 5.993214 5.375625 5.312898 5.959675 7.691025 6.876867 6.849515 7.648801 8.572743 7.966370 3.925392 2.596112 2.590780 3.921891 1.804087 0.000000 C9H17NS2 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 0 186.23299999999995 AuxInfo=1/0/N:9,7,8,5,6,10,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(11,12)/rA:29SSNCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1s3;s2s3;s1s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2207592 0.4450417 0.3759138 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= 6555 NPrTT= 31177 LenC2= 6123 LenP2D= 19936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.52D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1203.07600895847 -1203.11393574751 -0.037926789047 -1203.27648179967 -0.162546052155 -1203.27742442468 -0.000942625009 -1203.29866333072 -0.021238906043 -1203.29894383745 -0.000280506728 -1203.29901244196 -0.000068604511 -1203.29901641596 -0.000003973998 -1203.29953204062 -0.000515624664 -1203.29953286973 -0.000000829112 -1203.29953286118 0.000000008551 -1203.29953292032 -0.000000059140 -1203.29953292207 -0.000000001750 -1203.29953292231 -0.000000000236 -1203.29953292236 -0.000000000056 -1203.29953292234 0.000000000026 -1203.29953292 16 1.198928280434e+03 -4.764453043240e+03 1.398738373563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148922. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 1.87D+02 5.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 4.59D+01 1.22D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 6.03D-01 8.42D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 2.22D-04 1.40D-03. 41 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 1.27D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 8.77D-13 1.85D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.11D-09 XBig12= 2.73D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.682 0.156 132.285 -9.949 0.031 111.308 225.790 0.496 249.647 -37.812 0.383 220.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.400S Mon Mar 5 23:28:54 2018 -88.06853 -88.06839 -14.02105 -9.95429 -9.95427 -9.94405 -9.93218 -9.89421 -9.89403 -9.89253 -9.89252 -9.88995 -7.66918 -7.66904 -5.69177 -5.69165 -5.68854 -5.68840 -5.67841 -5.67827 -0.86905 -0.75222 -0.72161 -0.69356 -0.67116 -0.66882 -0.59280 -0.59010 -0.54859 -0.54487 -0.51034 -0.48698 -0.46237 -0.42604 -0.41980 -0.40694 -0.39367 -0.38749 -0.38575 -0.37398 -0.34085 -0.34012 -0.33486 -0.33062 -0.32993 -0.32350 -0.30205 -0.30011 -0.27859 -0.27214 -0.27013 -0.26061 -0.19506 -0.18475 -0.18324 -0.01521 -0.00427 0.03082 0.03706 0.07681 0.08677 0.10179 0.10333 0.10397 0.11002 0.11147 0.12242 0.13280 0.14312 0.14406 0.15589 0.15662 0.17384 0.18641 0.18697 0.19268 0.19771 0.20430 0.20799 0.21881 0.21967 0.22291 0.22919 0.23642 0.25400 0.27040 0.28042 0.28377 0.29755 0.30627 0.31272 0.32112 0.32472 0.33941 0.34495 0.35820 0.36677 0.38209 0.38491 0.39389 0.41452 0.41957 0.43923 0.45161 0.46335 0.49011 0.49279 0.50660 0.51584 0.53239 0.53907 0.55989 0.60885 0.61584 0.61822 0.65817 0.69179 0.71547 0.72365 0.72465 0.78623 0.83787 0.88598 0.90360 0.91200 0.91596 0.96183 0.96657 0.99286 1.00056 1.00679 1.05442 1.06364 1.10129 1.10338 1.11091 1.11847 1.13470 1.14706 1.15014 1.17107 1.18481 1.21268 1.21905 1.22811 1.31087 1.32412 1.39804 1.46494 1.57134 5.14872 5.15685 5.16911 5.17026 5.22179 5.23323 7.31762 7.46946 22.44988 22.50387 22.56119 22.57539 22.60572 22.60717 22.66028 22.67667 22.69388 31.51909 191.54084 191.71001 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 S S N 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 0.158570 0.158513 0.000233 0.073384 -0.448402 -0.452158 -0.403843 -0.406296 -0.380878 -0.702045 -0.695991 -0.842977 0.233113 0.206615 0.206773 0.211243 0.205754 0.200442 0.198178 0.198622 0.200436 0.200882 0.188354 0.289396 0.271632 0.270537 0.286101 0.289734 0.284079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S N C C C C C C C C C 0.158570 0.158513 0.000233 0.306497 -0.035014 -0.035161 -0.005224 -0.007239 0.008359 -0.141018 -0.139353 -0.269164 0.00000 -5.55445496e-01 -1.03111306e-02 7.12750181e-01 1.51681557e+02 1.55639960e-01 1.32285190e+02 -9.94883731e+00 3.09734247e-02 1.11308394e+02 -20.4374 -10.9367 -5.5591 -0.0021 -0.0017 0.0019 21.6296 60.4555 95.7043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7673 60.2923 95.6828 127.6620 198.4339 210.6945 253.1271 284.3330 307.0071 324.7142 364.0315 409.8854 430.4902 438.4757 467.9310 495.6908 535.7704 557.4659 619.5064 622.2901 641.7580 764.1902 787.1689 800.3340 840.6953 865.2230 869.7111 896.0880 899.8465 928.1952 952.1510 998.4155 1056.4611 1060.3433 1082.8333 1087.0059 1109.0754 1117.4282 1148.7510 1152.4970 1193.8301 1204.4707 1242.6600 1251.1688 1258.9020 1262.1465 1265.5326 1284.4663 1302.6950 1316.7022 1332.2794 1337.5221 1344.2096 1345.8819 1348.1132 1369.2016 1401.4600 1437.1364 1455.3377 1463.9605 1464.8484 1466.5603 1473.8775 1481.4445 2921.2480 2969.1056 2971.3667 2971.9560 2972.6930 2976.8853 3026.4571 3031.3327 3031.9434 3037.7332 3038.6948 3042.8486 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