Gaussian 09 GINC-KIMIK2031 CBGUSER 000247686 EM64L-G09RevD.01 25-Jan-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 244.24919999999986 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15784.inp" -scrdir="/scratch/" chk=000247686.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 000247686 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 8 11 9 10 12 9 17 18 10 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.8038 1.8308 1.8038 1.8308 1.2108 1.2108 1.4857 1.4941 1.3927 1.4857 1.4941 1.3927 1.5453 1.1115 1.1171 1.542 1.1134 1.1165 1.1115 1.1171 1.1134 1.1165 1.5099 1.1066 1.114 1.5099 1.1066 1.114 1.0996 1.0984 1.1001 1.0996 1.0984 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 7 7 8 9 9 10 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.4397 101.4425 112.7661 123.1665 117.0612 112.7668 123.1681 117.062 110.6465 112.2269 107.3834 110.6068 110.3736 105.4273 111.3388 107.8227 109.5633 110.8902 110.2203 106.8737 110.646 112.2276 107.3836 110.606 110.3739 105.4277 111.3387 107.8227 109.5635 110.8901 110.2203 106.8737 120.7354 114.8029 124.2566 120.7358 114.8019 124.2565 108.0124 107.894 109.5397 112.2913 111.9758 107.037 108.0233 107.8858 109.5395 112.2907 111.9718 107.0387 112.2243 112.6583 110.7576 107.1908 106.7816 106.8896 112.223 112.658 110.7587 107.1899 106.7818 106.8909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 9 17 18 9 17 18 10 19 20 10 19 20 1 3 1 3 7 21 22 7 21 22 8 23 24 8 23 24 2 4 2 4 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -2.8297 172.1815 129.7268 -108.6638 7.5222 -2.7938 172.2086 129.5582 -108.8316 7.3516 -55.5285 -179.6034 64.9892 94.2032 -29.8717 -145.2792 53.9164 -67.9351 176.0998 -97.802 140.3465 24.3813 19.3221 -165.8665 167.8609 -17.3277 -55.5275 -179.6014 64.9902 94.2107 -29.8632 -145.2716 53.9158 -67.9357 176.0991 -97.8091 140.3395 24.3743 19.3285 -165.8692 167.8741 -17.3236 55.5065 -179.4953 -63.2123 -179.4952 -54.497 61.7861 -63.2122 61.786 178.0691 -51.9648 68.0896 -173.7677 68.0897 -171.8559 -53.7132 -173.7676 -53.7132 64.4295 -61.8314 59.2691 178.9326 179.3206 -59.5789 60.0846 58.8634 179.964 -60.3726 -61.8416 59.2566 178.9223 179.3139 -59.5879 60.0778 58.8578 179.956 -60.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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= 9870 NPrTT= 47974 LenC2= 8411 LenP2D= 26010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.59D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00230 0.00374 0.00487 0.00581 0.00634 0.00655 0.00866 0.01226 0.01252 0.01473 0.01772 0.02024 0.02718 0.03605 0.04476 0.04605 0.04865 0.05144 0.05247 0.05325 0.05449 0.05638 0.05658 0.05666 0.05816 0.05856 0.05867 0.05980 0.06316 0.06393 0.08108 0.08322 0.08900 0.08904 0.08961 0.09011 0.10092 0.11705 0.11720 0.12610 0.13736 0.13878 0.15175 0.15497 0.16000 0.16001 0.16061 0.16072 0.16172 0.16769 0.17298 0.22106 0.22463 0.22873 0.23070 0.23850 0.24498 0.24979 0.25001 0.25004 0.25026 0.25079 0.25843 0.26924 0.27493 0.28617 0.31358 0.31375 0.31689 0.31823 0.31832 0.31863 0.31923 0.32065 0.32185 0.32204 0.32244 0.32249 0.32443 0.32648 0.32959 0.32966 0.33565 0.33662 0.33670 0.33736 0.33769 0.33843 0.33858 0.34212 0.43474 0.45030 0.46861 0.85476 0.99564 RFO step: Lambda=-4.66560431D-08. 1 2 0.00086856 0.00000049 0.00000025 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.56669 3.58512 3.56669 3.58512 2.38215 2.38215 2.78797 2.80320 2.61246 2.78797 2.80322 2.61246 2.92625 2.08173 2.09443 2.91340 2.09403 2.08152 2.08173 2.09444 2.09404 2.08152 2.89778 2.08389 2.08307 2.89778 2.08390 2.08307 2.08468 2.08614 2.09240 2.08468 2.08614 2.09240 1.69933 1.69934 1.99901 2.19952 2.08384 1.99906 2.19946 2.08384 1.92481 1.92222 1.90894 1.90790 1.90848 1.89111 1.92320 1.90545 1.88510 1.91479 1.93429 1.90045 1.92479 1.92220 1.90899 1.90787 1.90850 1.89112 1.92319 1.90549 1.88509 1.91479 1.93430 1.90044 2.11916 1.99969 2.16433 2.11917 1.99967 2.16434 1.96430 1.81912 1.84203 1.96827 1.94524 1.91689 1.96429 1.81912 1.84203 1.96828 1.94525 1.91689 1.92842 1.94849 1.91685 1.89640 1.88413 1.88793 1.92843 1.94849 1.91684 1.89639 1.88412 1.88794 0.08723 -3.05859 1.52983 -2.61491 -0.59546 0.08794 -3.05804 1.52954 -2.61519 -0.59574 -0.95768 -3.06492 1.14177 2.22774 0.12050 -1.95599 0.96232 -1.14171 3.07749 -2.21996 1.95920 -0.10478 0.00607 -3.13988 -3.08976 0.04748 -0.95761 -3.06478 1.14188 2.22829 0.12112 -1.95540 0.96225 -1.14179 3.07743 -2.22047 1.95868 -0.10529 0.00591 -3.14020 -3.08942 0.04765 0.91596 3.03169 -1.18383 3.03175 -1.13571 0.93196 -1.18377 0.93196 2.99963 -0.91951 1.17893 -3.00505 1.17890 -3.00585 -0.90664 -3.00506 -0.90662 1.19258 -1.10635 1.00620 3.10022 3.12477 -1.04587 1.04815 0.95924 3.07179 -1.11737 -1.10628 1.00627 3.10029 3.12483 -1.04580 1.04822 0.95929 3.07184 -1.11732 -0.00003 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 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 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00002 0.00004 0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00006 0.00001 -0.00002 0.00001 0.00001 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0.00018 0.00022 0.00006 0.00003 0.00007 0.00021 0.00018 0.00022 0.00019 0.00016 0.00021 3.56652 3.58518 3.56652 3.58518 2.38219 2.38219 2.78798 2.80324 2.61248 2.78799 2.80326 2.61249 2.92628 2.08173 2.09445 2.91341 2.09404 2.08155 2.08173 2.09446 2.09404 2.08155 2.89767 2.08387 2.08305 2.89767 2.08387 2.08305 2.08468 2.08617 2.09238 2.08468 2.08616 2.09238 1.69933 1.69932 1.99892 2.19962 2.08383 1.99896 2.19959 2.08381 1.92483 1.92233 1.90894 1.90783 1.90846 1.89108 1.92321 1.90546 1.88522 1.91475 1.93424 1.90041 1.92482 1.92232 1.90897 1.90780 1.90847 1.89108 1.92322 1.90547 1.88521 1.91475 1.93424 1.90040 2.11913 1.99979 2.16425 2.11913 1.99979 2.16425 1.96430 1.81903 1.84216 1.96827 1.94514 1.91697 1.96429 1.81901 1.84218 1.96827 1.94516 1.91697 1.92841 1.94848 1.91686 1.89638 1.88411 1.88796 1.92841 1.94847 1.91686 1.89639 1.88411 1.88797 0.08802 -3.05758 1.52892 -2.61588 -0.59633 0.08839 -3.05724 1.52898 -2.61584 -0.59629 -0.95771 -3.06495 1.14172 2.22774 0.12051 -1.95601 0.96235 -1.14164 3.07754 -2.21995 1.95924 -0.10476 0.00601 -3.13970 -3.08978 0.04769 -0.95762 -3.06480 1.14184 2.22820 0.12102 -1.95553 0.96227 -1.14173 3.07747 -2.22037 1.95881 -0.10517 0.00589 -3.13985 -3.08952 0.04792 0.91604 3.03190 -1.18372 3.03194 -1.13540 0.93217 -1.18367 0.93218 2.99975 -0.91960 1.17882 -3.00527 1.17880 -3.00597 -0.90687 -3.00527 -0.90685 1.19225 -1.10623 1.00629 3.10035 3.12500 -1.04566 1.04841 0.95945 3.07197 -1.11715 -1.10622 1.00630 3.10037 3.12504 -1.04563 1.04845 0.95948 3.07200 -1.11711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.003498 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.704988e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 14 11 12 7 8 11 9 10 12 9 17 18 10 19 20 21 22 23 24 15 25 26 16 27 28 29 30 31 32 33 34 1.8874 1.8972 1.8874 1.8972 1.2606 1.2606 1.4753 1.4834 1.3825 1.4753 1.4834 1.3825 1.5485 1.1016 1.1083 1.5417 1.1081 1.1015 1.1016 1.1083 1.1081 1.1015 1.5334 1.1027 1.1023 1.5334 1.1027 1.1023 1.1032 1.1039 1.1072 1.1032 1.1039 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 7 7 8 9 9 10 5 5 5 9 9 17 5 5 5 10 10 19 6 6 6 7 7 21 6 6 6 8 8 23 1 1 3 2 2 4 1 1 1 15 15 25 2 2 2 16 16 27 13 13 13 29 29 30 14 14 14 32 32 33 1 2 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 11 11 10 12 12 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 97.3642 97.3652 114.5348 126.0233 119.3954 114.5375 126.0199 119.3951 110.2835 110.1353 109.3741 109.3147 109.348 108.3524 110.1914 109.1745 108.0086 109.7094 110.8265 108.888 110.2825 110.1338 109.3771 109.3128 109.3488 108.3529 110.1906 109.1763 108.0077 109.7093 110.8275 108.8869 121.4187 114.574 124.0069 121.4194 114.5728 124.0073 112.5464 104.2277 105.5408 112.7736 111.4542 109.8299 112.5454 104.228 105.5405 112.774 111.4548 109.8299 110.4906 111.6403 109.8273 108.6555 107.9525 108.1703 110.4911 111.6401 109.8267 108.6554 107.9523 108.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 15 25 26 4 6 16 27 28 9 17 18 9 17 18 10 19 20 10 19 20 1 3 1 3 7 21 22 7 21 22 8 23 24 8 23 24 2 4 2 4 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 4.9981 -175.2442 87.6526 -149.8233 -34.1172 5.0387 -175.2128 87.6362 -149.8396 -34.1334 -54.8709 -175.6069 65.4188 127.6404 6.9044 -112.0699 55.1368 -65.4152 176.3274 -127.1943 112.2537 -6.0037 0.3478 -179.9016 -177.03 2.7206 -54.867 -175.5991 65.425 127.6716 6.9395 -112.0364 55.133 -65.4196 176.3238 -127.2236 112.2238 -6.0328 0.3387 -179.9203 -177.0107 2.7304 52.4804 173.7028 -67.8286 173.7064 -65.0712 53.3975 -67.825 53.3974 171.866 -52.6842 67.5476 -172.1766 67.5459 -172.2223 -51.9465 -172.1775 -51.9457 68.3301 -63.389 57.651 177.6298 179.0359 -59.924 60.0548 54.9604 176.0005 -64.0208 -63.3854 57.6548 177.6337 179.0397 -59.9202 60.0588 54.9634 176.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.24919999999986 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.773510 0.000000 2.636684 7.077982 0.000000 7.077896 2.636695 6.369739 0.000000 2.702030 4.955764 2.303118 4.644514 0.000000 4.955550 2.702015 4.644428 2.303112 2.898320 0.000000 3.026382 3.893968 3.646565 4.356348 1.485686 2.492849 0.000000 4.088378 4.790682 2.795400 3.702940 1.494072 2.507337 2.481420 0.000000 3.893742 3.026416 4.356277 3.646578 2.492858 1.485686 1.545323 2.922227 0.000000 4.790505 4.088400 3.702860 2.795399 2.507338 1.494071 2.922220 1.542016 2.481430 0.000000 1.803762 6.178076 1.210834 5.857494 1.392736 3.954229 2.531986 2.462782 3.390499 3.363703 0.000000 6.177963 1.803767 5.857480 1.210836 3.954307 1.392730 3.390569 3.363771 2.532000 2.462786 5.170668 0.000000 1.830775 8.510003 2.886633 8.559230 4.108765 6.460924 4.773726 5.267891 5.549886 6.011303 2.813400 7.755306 0.000000 8.509866 1.830757 8.559193 2.886697 6.460911 4.108820 5.549853 6.011295 4.773746 5.267934 7.755262 2.813445 10.228727 0.000000 2.709481 9.066206 4.054966 9.313620 5.165288 7.091212 5.596530 6.318766 6.078281 6.784116 3.934957 8.432258 1.509947 10.845636 0.000000 9.064953 2.709651 9.311692 4.053155 7.089327 5.164132 6.076872 6.781843 5.595799 6.317034 8.430526 3.933660 10.844328 1.509947 11.530507 0.000000 2.504132 4.538743 3.939416 5.388051 2.166098 3.458506 1.111488 3.458791 2.198286 3.948868 2.730578 4.349166 4.333028 6.264496 5.052074 6.663713 0.000000 3.911088 3.564017 4.387021 4.109883 2.108743 2.785543 1.117076 2.746090 2.199507 3.320922 3.346961 3.239428 5.644450 5.043921 6.572071 5.358595 1.773089 0.000000 4.797070 4.602313 3.668306 3.438041 2.118984 2.846404 2.777801 1.113362 3.378944 2.200398 3.283173 3.264321 6.063758 5.611910 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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 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 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 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0.20931 0.61152 0.67979 0.84060 0.35860 0.53414 0.93638 1.13242 0.85926 0.96938 0.83357 1.22280 1.12240 1.07420 0.35738 0.24419 0.38121 1.13242 0.85926 0.96938 0.83357 1.22277 1.12246 1.07418 0.35735 0.24426 0.38119 1.15926 0.83103 0.82544 0.69697 0.93508 0.93768 1.18701 0.00894 0.06561 0.42483 1.15926 0.83103 0.82544 0.69695 0.93508 0.93769 1.18703 0.00894 0.06564 0.42484 1.17431 0.81423 0.73105 0.64404 0.89370 0.84126 0.90079 0.16068 0.12065 0.12577 1.17432 0.81422 0.73181 0.63972 0.90003 0.83169 0.90126 0.16599 0.11677 0.12658 1.17431 0.81423 0.73105 0.64404 0.89367 0.84125 0.90083 0.16064 0.12069 0.12575 1.17432 0.81422 0.73181 0.63971 0.90006 0.83169 0.90122 0.16600 0.11675 0.12657 1.17444 0.81423 0.78875 0.36892 0.87414 0.89316 0.77646 0.07146 0.11115 0.20334 1.17444 0.81423 0.78875 0.36890 0.87413 0.89316 0.77645 0.07146 0.11117 0.20332 1.17428 0.81424 0.72190 0.75789 0.78676 0.95645 0.92551 0.09100 0.19682 0.18455 1.17428 0.81424 0.72189 0.75795 0.78679 0.95652 0.92541 0.09113 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AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.255008 0.000000 2.762591 7.526350 0.000000 7.526409 2.762599 6.756363 0.000000 2.764726 5.269425 2.334433 4.913292 0.000000 5.269240 2.764709 4.913049 2.334440 2.847698 0.000000 3.079816 4.274532 3.707078 4.674658 1.475332 2.481601 0.000000 4.175052 5.113412 2.826973 4.004503 1.483392 2.481127 2.488892 0.000000 4.274316 3.079705 4.674447 3.707056 2.481616 1.475331 1.548503 2.929507 0.000000 5.113204 4.175033 4.004202 2.826984 2.481134 1.483398 2.929503 1.541706 2.488934 0.000000 1.887413 6.590578 1.260578 6.221396 1.382453 4.156505 2.546917 2.474823 3.650354 3.592995 0.000000 6.590550 1.887410 6.221307 1.260578 4.156668 1.382455 3.650509 3.593187 2.546880 2.474827 5.499241 0.000000 1.897165 9.009246 2.904471 8.985396 4.141885 6.797800 4.843777 5.305830 5.959426 6.332367 2.842444 8.164780 0.000000 9.009230 1.897163 8.985362 2.904560 6.797909 4.141870 5.959481 6.332527 4.843651 5.305856 8.164792 2.842463 10.731575 0.000000 2.860351 9.399669 3.479740 9.330738 4.796898 7.148826 5.521003 5.862859 6.328188 6.620012 3.567798 8.527083 1.533438 11.142810 0.000000 9.399481 2.860335 9.330552 3.479826 7.148567 4.796474 6.327807 6.619821 5.520452 5.862546 8.526861 3.567594 11.142599 1.533439 11.736790 0.000000 2.462016 4.902876 3.929573 5.669320 2.123455 3.425340 1.101603 3.431826 2.177114 3.909017 2.672042 4.567432 4.338202 6.693709 5.025712 7.104722 0.000000 3.723611 4.169599 4.292676 4.634293 2.118930 2.794120 1.108327 2.790509 2.182533 3.364728 3.205685 3.677439 5.491273 5.701907 6.363279 5.810963 1.791861 0.000000 4.717828 5.072722 3.511032 3.915889 2.123240 2.794535 2.789154 1.108115 3.362931 2.181073 3.143438 3.618583 5.924085 6.114221 6.677468 6.147101 3.792495 2.633706 0.000000 4.385706 6.134855 2.329379 4.745608 2.103341 3.437711 3.411962 1.101495 3.905137 2.190362 2.510157 4.510744 5.133320 7.276963 5.606904 7.567128 4.217325 3.777943 1.797628 0.000000 4.902754 2.461905 5.669161 3.929518 3.425336 2.123438 2.177092 3.908976 1.101605 3.431842 4.567326 2.671984 6.693735 4.337997 7.105196 5.025010 2.536947 2.465039 4.151414 4.936923 0.000000 4.169092 3.723163 4.633952 4.292490 2.794181 2.118969 2.182546 3.364826 1.108330 2.790654 3.677172 3.205495 5.701718 5.490983 5.811250 6.362644 2.465081 3.092552 4.062714 4.147754 1.791871 0.000000 5.072315 4.717603 3.915337 3.510774 2.794561 2.123272 3.362991 2.181075 2.789270 1.108119 3.618244 3.143273 6.113933 5.923989 6.147175 6.677082 4.151552 4.062686 3.094048 2.479230 3.792619 2.633950 0.000000 6.134706 4.385711 4.745378 2.329413 3.437721 2.103335 3.905113 2.190375 3.411981 1.101495 4.510611 2.510170 7.276825 5.133381 7.567301 5.606650 4.936938 4.147616 2.479250 2.596644 4.217302 3.778076 1.797619 0.000000 2.417368 9.671373 3.885620 9.836769 4.957082 7.619859 5.478049 6.193298 6.677941 7.268071 3.730209 8.962946 1.102749 11.423369 2.208309 11.774851 4.835336 6.015465 6.707785 6.087167 7.300713 6.472030 7.114723 8.226819 0.000000 2.436173 9.214857 2.354942 8.892868 4.064932 6.840517 5.021257 5.009568 6.205620 6.187594 2.695647 8.192580 1.102315 10.839470 2.191582 11.163624 4.728644 5.570192 5.556993 4.661967 7.028323 6.055487 6.037621 7.029222 1.804403 0.000000 9.671369 2.417371 9.836753 3.885705 7.620041 4.957201 6.678086 7.268300 5.478053 6.193434 8.962995 3.730304 11.423405 1.102750 11.775113 2.208315 7.300777 6.472305 7.115052 8.227025 4.835294 6.015293 6.707818 6.087332 12.087177 11.611674 0.000000 9.214944 2.436167 8.892936 2.355045 6.840798 4.065123 6.205851 6.187924 5.021349 5.009780 8.192721 2.695785 10.839581 1.102315 11.163947 2.191590 7.028491 6.055800 6.038068 7.029523 4.728671 5.570151 5.557073 4.662205 11.611749 10.886847 1.804404 0.000000 3.085879 8.915949 2.987498 8.627821 4.366370 6.538495 5.237714 5.250691 5.876606 5.879640 3.224474 7.905815 2.180075 10.595358 1.103164 11.249503 4.924949 6.153742 6.164006 4.912000 6.750391 5.296936 5.301930 6.778606 3.115882 2.509650 11.248657 10.522804 0.000000 3.052384 9.331040 4.284778 9.546672 5.173469 7.297005 5.637573 6.357058 6.317698 6.959321 4.104566 8.648286 2.195144 11.137744 1.103938 11.811058 4.987668 6.530237 7.194201 6.253212 6.978194 5.701193 6.444837 7.968034 2.577920 3.114304 11.680948 11.214729 1.792975 0.000000 3.840940 10.481035 4.157220 10.303885 5.765609 8.170557 6.576207 6.740527 7.407743 7.545137 4.472613 9.550383 2.174680 12.204448 1.107248 12.785471 6.101636 7.383584 7.537120 6.359879 8.204415 6.887708 7.045344 8.440761 2.552984 2.558801 12.852498 12.195237 1.787724 1.790818 0.000000 8.915699 3.085834 8.627578 2.987584 6.538088 4.365743 5.876054 5.879301 5.236990 5.250204 7.905504 3.224149 10.595063 2.180084 11.249406 1.103166 6.749761 5.296453 5.301721 6.778303 4.924066 6.152976 6.163459 4.911577 11.248308 10.522400 3.115894 2.509687 10.747701 11.418722 12.266820 0.000000 9.330795 3.052393 9.546445 4.284879 7.296633 5.172946 6.317185 6.959036 5.636878 6.356660 8.647993 4.104341 11.137472 2.195142 11.810991 1.103935 6.977558 5.700807 6.444671 7.967775 4.986787 6.529437 7.193733 6.252889 11.680621 11.214351 2.577900 3.114309 11.418756 11.834680 12.874941 1.792973 0.000000 10.480844 3.840925 10.303694 4.157277 8.170294 5.765236 7.407362 7.544935 6.575716 6.740243 9.550157 4.472431 12.204232 2.174675 12.785482 1.107248 8.203949 6.887372 7.045221 8.440577 6.101007 7.383038 7.536788 6.359641 12.852225 12.194901 2.553007 2.558780 12.266933 12.875026 13.826153 1.787723 1.790822 0.000000 1.2122690 0.1501586 0.1420930 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= 203 203 203 203 203 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 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= 9870 NPrTT= 47974 LenC2= 8328 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.39D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 200 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1446.52980062403 -1446.09571861759 0.434082006444 -1446.79998428297 -0.704265665388 -1446.90329460419 -0.103310321215 -1446.93845766187 -0.035163057678 -1446.94811301440 -0.009655352536 -1446.94892972594 -0.000816711538 -1446.94897435357 -0.000044627629 -1446.94897627068 -0.000001917109 -1446.94911356000 -0.000137289323 -1446.94911370730 -0.000000147296 -1446.94911374386 -0.000000036555 -1446.94911400758 -0.000000263728 -1446.94911404714 -0.000000039560 -1446.94911404774 -0.000000000593 -1446.94911404775 -0.000000000018 -1446.94911404778 -0.000000000025 -1446.94911405 17 1.442378676922e+03 -6.169935928559e+03 1.900765649093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86854235e-04 7.85538534e-01 1.86617553e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011819751 0.032463403 -0.003292173 -0.011823925 0.032469394 0.003365462 -0.034719990 -0.069224894 0.008275066 0.034728741 -0.069206158 -0.008379452 0.006301697 -0.000014706 0.011255627 -0.006300805 0.000004147 -0.011257289 0.002169613 0.004341348 -0.011289056 -0.003486175 -0.006404983 -0.010933928 -0.002169885 0.004325776 0.011293757 0.003485558 -0.006418770 0.010923319 0.036484087 0.038105537 -0.014653141 -0.036485099 0.038072523 0.014709834 -0.015298263 -0.014800795 -0.007057274 0.015316384 -0.014787476 0.007058802 -0.011779801 0.004824611 0.011905467 0.011761214 0.004813873 -0.011924439 -0.000731652 -0.007185156 0.002027008 -0.001453691 -0.000844146 0.006215242 -0.000713205 0.001494258 0.004686701 0.002628657 0.009290156 0.001648545 0.000733113 -0.007184100 -0.002037177 0.001454942 -0.000834899 -0.006215875 0.000713216 0.001500432 -0.004684042 -0.002629632 0.009292872 -0.001635246 0.001154376 0.000692691 0.002127407 0.005269760 0.006168773 -0.000271142 -0.001160205 0.000690359 -0.002127776 -0.005276413 0.006170359 0.000270115 0.003004828 -0.001857089 0.001349218 0.000879066 0.004220445 -0.001522789 -0.004702791 -0.001270564 -0.000784313 -0.003003160 -0.001860216 -0.001346388 -0.000879486 0.004221893 0.001520653 0.004709176 -0.001268897 0.000779277 0.069224894 0.015285093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1446.97312266733 -1446.97319385249 -0.000071185164 -1446.97319361055 0.000000241940 -1446.97341678766 -0.000223177111 -1446.97341549737 0.000001290296 -1446.97341737843 -0.000001881060 -1446.97341746566 -0.000000087233 -1446.97341747375 -0.000000008095 -1446.97341747518 -0.000000001422 -1446.97341747543 -0.000000000250 -1446.97341747540 0.000000000022 -1446.97341748 11 1.441667326578e+03 -6.113195903270e+03 1.872828316211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.090458 -88.090458 -18.754148 -18.754147 -14.051885 -14.051881 -10.024381 -10.024380 -9.958296 -9.958222 -9.949595 -9.949512 -9.928366 -9.928364 -9.890497 -9.890492 -7.691741 -7.691741 -5.714672 -5.714670 -5.709822 -5.709822 -5.701702 -5.701702 -0.969373 -0.966878 -0.895692 -0.860552 -0.737014 -0.729230 -0.724933 -0.696617 -0.657659 -0.640693 -0.619346 -0.599740 -0.558264 -0.543114 -0.530925 -0.482448 -0.458020 -0.452130 -0.444793 -0.435328 -0.424149 -0.423057 -0.403069 -0.394219 -0.389354 -0.385610 -0.375307 -0.366359 -0.357732 -0.352643 -0.348749 -0.345559 -0.345488 -0.338656 -0.335954 -0.332697 -0.310280 -0.309065 -0.288887 -0.285994 -0.236409 -0.225915 -0.224470 -0.219890 -0.212449 -0.204961 -0.029402 -0.023885 -0.005181 -0.004714 0.008379 0.013769 0.060839 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5.142752 5.143413 5.148346 5.149420 5.255531 5.280745 7.419041 7.419144 22.365269 22.376636 22.477056 22.509836 22.510174 22.537487 22.586558 22.625536 22.625546 22.641699 31.463381 31.487033 41.532032 41.534803 191.667367 191.668552 121.096090 121.096090 29.117468 29.117484 22.046342 22.046748 15.958828 15.958918 15.958621 15.956538 15.958372 15.956574 15.958037 15.958037 15.957625 15.957625 18.392332 18.392331 17.452721 17.452804 17.460232 17.460253 17.471846 17.471846 2.431510 2.505657 1.983823 2.160767 1.615675 1.731956 1.642390 1.656836 1.724576 1.869283 1.631570 1.701537 1.426523 1.519180 1.472559 1.508736 1.554428 1.217932 1.154289 1.503846 1.395770 1.258095 1.378654 1.706675 1.303503 1.467193 1.244548 1.562442 1.406594 1.426253 1.532067 1.345865 1.525027 1.339708 1.387667 1.531330 1.169345 1.190733 1.674139 1.724975 2.041354 2.355238 2.381583 2.026613 1.897833 1.893623 2.213098 2.205564 2.052658 2.111398 2.397574 2.492725 1.688252 1.015753 1.434363 1.260015 1.105595 1.326358 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13.880436 13.873895 29.748198 29.752039 57.398277 57.396389 57.408213 57.407994 57.408025 57.412613 57.376361 57.379585 57.379538 57.388985 80.072304 80.073483 105.845904 105.845356 495.216107 495.217413 1.441667326578D+03 PT3165.800S 2018-01-25T20:17:45.000+01:00 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.150950 0.150972 -0.196832 -0.196841 -0.071867 -0.071875 -0.406479 -0.402366 -0.406460 -0.402352 -0.076036 -0.076029 -0.609400 -0.609524 -0.638089 -0.637988 0.252967 0.245487 0.244682 0.261708 0.252970 0.245493 0.244684 0.261707 0.262644 0.298134 0.262619 0.298158 0.234910 0.226434 0.223147 0.234915 0.226431 0.223126 0.00000 -14.05188 -10.02438 -10.02438 -9.95830 -9.95822 -9.94959 -9.94951 -9.92837 -9.92836 -9.89050 -9.89049 -7.69174 -7.69174 -5.71467 -5.71467 -5.70982 -5.70982 -5.70170 -5.70170 -0.96937 -0.96688 -0.89569 -0.86055 -0.73701 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22732 0.97805 1.00790 1.07727 0.84972 1.79044 1.79477 1.80978 0.21213 0.21174 0.20960 0.59645 0.64767 0.83812 0.40326 0.55213 0.95806 0.74106 1.22732 0.97805 1.00790 1.07727 0.84972 1.79044 1.79477 1.80978 0.21213 0.21174 0.20960 0.59647 0.64763 0.83813 0.40331 0.55206 0.95809 1.13252 0.85919 0.97245 0.86357 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AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000247686 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.24919999999986 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16575.inp" -scrdir="/scratch/" chk=000247686-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 000247686 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000170 0.000050 0.047827 0.016354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.817500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.7268548695 212 480 212 70 70 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 0 244.24919999999986 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.255008 0.000000 2.762591 7.526350 0.000000 7.526409 2.762598 6.756364 0.000000 2.764727 5.269425 2.334433 4.913292 0.000000 5.269240 2.764708 4.913049 2.334440 2.847699 0.000000 3.079817 4.274532 3.707077 4.674658 1.475332 2.481600 0.000000 4.175052 5.113412 2.826973 4.004503 1.483392 2.481127 2.488892 0.000000 4.274316 3.079706 4.674446 3.707057 2.481616 1.475331 1.548502 2.929507 0.000000 5.113204 4.175033 4.004202 2.826984 2.481134 1.483398 2.929502 1.541705 2.488934 0.000000 1.887413 6.590578 1.260577 6.221397 1.382453 4.156506 2.546917 2.474823 3.650353 3.592995 0.000000 6.590551 1.887410 6.221307 1.260578 4.156669 1.382455 3.650508 3.593187 2.546881 2.474827 5.499241 0.000000 1.897165 9.009246 2.904471 8.985397 4.141885 6.797800 4.843778 5.305830 5.959426 6.332367 2.842444 8.164781 0.000000 9.009230 1.897162 8.985362 2.904559 6.797908 4.141869 5.959480 6.332526 4.843651 5.305856 8.164792 2.842463 10.731575 0.000000 2.860351 9.399670 3.479740 9.330738 4.796899 7.148827 5.521004 5.862860 6.328188 6.620012 3.567799 8.527084 1.533438 11.142810 0.000000 9.399481 2.860334 9.330552 3.479826 7.148566 4.796474 6.327806 6.619820 5.520452 5.862545 8.526861 3.567593 11.142599 1.533439 11.736790 0.000000 2.462016 4.902877 3.929572 5.669320 2.123455 3.425340 1.101603 3.431826 2.177113 3.909017 2.672042 4.567432 4.338201 6.693708 5.025712 7.104721 0.000000 3.723612 4.169599 4.292676 4.634293 2.118930 2.794120 1.108327 2.790509 2.182534 3.364727 3.205686 3.677439 5.491273 5.701906 6.363280 5.810962 1.791862 0.000000 4.717828 5.072722 3.511031 3.915889 2.123240 2.794536 2.789154 1.108115 3.362931 2.181073 3.143438 3.618584 5.924085 6.114221 6.677468 6.147101 3.792495 2.633706 0.000000 4.385706 6.134855 2.329379 4.745608 2.103341 3.437711 3.411962 1.101495 3.905137 2.190362 2.510158 4.510744 5.133321 7.276963 5.606905 7.567128 4.217325 3.777943 1.797628 0.000000 4.902754 2.461905 5.669161 3.929518 3.425336 2.123438 2.177091 3.908976 1.101606 3.431842 4.567326 2.671984 6.693735 4.337996 7.105197 5.025009 2.536947 2.465039 4.151414 4.936923 0.000000 4.169092 3.723164 4.633952 4.292491 2.794182 2.118970 2.182546 3.364826 1.108330 2.790654 3.677172 3.205496 5.701718 5.490983 5.811250 6.362644 2.465081 3.092553 4.062715 4.147755 1.791872 0.000000 5.072315 4.717603 3.915338 3.510775 2.794562 2.123272 3.362991 2.181076 2.789270 1.108120 3.618244 3.143273 6.113933 5.923989 6.147176 6.677082 4.151552 4.062686 3.094049 2.479230 3.792619 2.633951 0.000000 6.134706 4.385710 4.745378 2.329414 3.437721 2.103335 3.905112 2.190375 3.411980 1.101495 4.510610 2.510170 7.276824 5.133381 7.567301 5.606650 4.936937 4.147616 2.479250 2.596644 4.217301 3.778075 1.797618 0.000000 2.417368 9.671374 3.885620 9.836769 4.957082 7.619859 5.478050 6.193299 6.677941 7.268071 3.730209 8.962947 1.102749 11.423369 2.208309 11.774851 4.835336 6.015466 6.707786 6.087168 7.300713 6.472030 7.114724 8.226819 0.000000 2.436173 9.214857 2.354942 8.892868 4.064932 6.840517 5.021257 5.009568 6.205619 6.187594 2.695647 8.192580 1.102315 10.839470 2.191583 11.163624 4.728644 5.570192 5.556993 4.661967 7.028323 6.055487 6.037621 7.029222 1.804404 0.000000 9.671370 2.417371 9.836754 3.885705 7.620041 4.957201 6.678086 7.268300 5.478053 6.193434 8.962996 3.730304 11.423405 1.102751 11.775114 2.208315 7.300778 6.472305 7.115053 8.227025 4.835294 6.015293 6.707819 6.087332 12.087178 11.611674 0.000000 9.214945 2.436167 8.892936 2.355044 6.840798 4.065122 6.205850 6.187924 5.021349 5.009779 8.192721 2.695785 10.839581 1.102315 11.163947 2.191590 7.028491 6.055800 6.038069 7.029523 4.728671 5.570151 5.557073 4.662205 11.611750 10.886847 1.804405 0.000000 3.085879 8.915949 2.987498 8.627822 4.366371 6.538495 5.237715 5.250691 5.876605 5.879640 3.224474 7.905815 2.180075 10.595358 1.103165 11.249503 4.924949 6.153743 6.164007 4.912000 6.750391 5.296936 5.301930 6.778606 3.115883 2.509650 11.248658 10.522804 0.000000 3.052384 9.331041 4.284778 9.546673 5.173469 7.297005 5.637574 6.357059 6.317698 6.959321 4.104566 8.648286 2.195144 11.137744 1.103937 11.811058 4.987668 6.530238 7.194201 6.253213 6.978194 5.701193 6.444837 7.968034 2.577920 3.114304 11.680949 11.214729 1.792974 0.000000 3.840940 10.481035 4.157220 10.303885 5.765608 8.170557 6.576207 6.740527 7.407742 7.545137 4.472612 9.550383 2.174680 12.204447 1.107248 12.785470 6.101635 7.383584 7.537119 6.359879 8.204415 6.887707 7.045343 8.440760 2.552983 2.558801 12.852498 12.195237 1.787724 1.790817 0.000000 8.915699 3.085834 8.627578 2.987584 6.538088 4.365743 5.876054 5.879301 5.236990 5.250203 7.905504 3.224149 10.595063 2.180084 11.249407 1.103166 6.749761 5.296453 5.301721 6.778303 4.924065 6.152976 6.163460 4.911577 11.248308 10.522399 3.115894 2.509687 10.747701 11.418722 12.266820 0.000000 9.330796 3.052394 9.546445 4.284879 7.296634 5.172946 6.317185 6.959036 5.636879 6.356660 8.647993 4.104341 11.137472 2.195142 11.810992 1.103935 6.977559 5.700807 6.444671 7.967775 4.986787 6.529438 7.193733 6.252889 11.680622 11.214351 2.577901 3.114309 11.418756 11.834681 12.874941 1.792973 0.000000 10.480845 3.840925 10.303694 4.157276 8.170294 5.765236 7.407362 7.544935 6.575717 6.740243 9.550157 4.472431 12.204233 2.174675 12.785483 1.107249 8.203950 6.887372 7.045221 8.440577 6.101006 7.383039 7.536789 6.359642 12.852226 12.194901 2.553007 2.558781 12.266933 12.875026 13.826153 1.787723 1.790822 0.000000 C10H18N2O2S2 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 0 244.24919999999986 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:34SSO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s3s5;s2s4s6;s1;s2;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2122692 0.1501586 0.1420930 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= 9870 NPrTT= 47974 LenC2= 8328 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.39D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 200 200 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1446.53987169321 -1445.76243554557 0.777436147643 -1446.57740905381 -0.814973508248 -1446.95633620072 -0.378927146903 -1446.96647006826 -0.010133867539 -1446.97124312515 -0.004773056897 -1446.97281756274 -0.001574437590 -1446.97311656626 -0.000299003518 -1446.97314407649 -0.000027510226 -1446.97314666540 -0.000002588909 -1446.97343111541 -0.000284450011 -1446.97343152128 -0.000000405872 -1446.97343110707 0.000000414207 -1446.97343185036 -0.000000743283 -1446.97343185796 -0.000000007607 -1446.97343185876 -0.000000000800 -1446.97343185932 -0.000000000558 -1446.97343185931 0.000000000009 -1446.97343185933 -0.000000000014 -1446.97343186 19 1.441667157630e+03 -6.113195508181e+03 1.872828063823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 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= 9.94D-15 1.00D-09 XBig12= 3.16D+02 8.77D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.94D-15 1.00D-09 XBig12= 1.81D+02 3.16D+00. 102 vectors produced by pass 2 Test12= 9.94D-15 1.00D-09 XBig12= 8.44D-01 8.43D-02. 102 vectors produced by pass 3 Test12= 9.94D-15 1.00D-09 XBig12= 3.04D-04 1.58D-03. 63 vectors produced by pass 4 Test12= 9.94D-15 1.00D-09 XBig12= 1.97D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 9.94D-15 1.00D-09 XBig12= 2.18D-12 1.12D-07. 1 vectors produced by pass 6 Test12= 9.94D-15 1.00D-09 XBig12= 6.36D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.685 0.001 150.963 10.301 -0.001 107.242 372.608 0.001 330.842 17.193 -0.009 164.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.900S 2018-01-25T20:26:10.000+01:00 -88.09046 -88.09046 -18.75415 -18.75415 -14.05189 -14.05189 -10.02438 -10.02437 -9.95830 -9.95822 -9.94960 -9.94952 -9.92837 -9.92837 -9.89050 -9.89050 -7.69175 -7.69175 -5.71468 -5.71467 -5.70983 -5.70983 -5.70171 -5.70171 -0.96937 -0.96688 -0.89569 -0.86055 -0.73702 -0.72923 -0.72493 -0.69662 -0.65766 -0.64070 -0.61934 -0.59974 -0.55827 -0.54312 -0.53093 -0.48245 -0.45802 -0.45213 -0.44479 -0.43533 -0.42415 -0.42306 -0.40307 -0.39422 -0.38936 -0.38561 -0.37531 -0.36636 -0.35773 -0.35264 -0.34875 -0.34556 -0.34549 -0.33866 -0.33595 -0.33270 -0.31028 -0.30907 -0.28889 -0.28600 -0.23641 -0.22592 -0.22447 -0.21989 -0.21245 -0.20496 -0.02940 -0.02389 -0.00519 -0.00472 0.00838 0.01376 0.06084 0.07507 0.08389 0.10041 0.10182 0.10665 0.11027 0.11425 0.12051 0.12387 0.13454 0.14496 0.15375 0.16120 0.16329 0.16345 0.16526 0.16807 0.17094 0.17772 0.18055 0.18377 0.18701 0.19089 0.19572 0.21018 0.21274 0.22911 0.23030 0.24512 0.25404 0.25936 0.26420 0.27504 0.27821 0.28163 0.28300 0.28747 0.29544 0.30533 0.30898 0.31764 0.32406 0.33179 0.34972 0.36203 0.38816 0.39340 0.40206 0.40426 0.42464 0.43087 0.43872 0.45167 0.45761 0.46378 0.48584 0.48761 0.52420 0.54460 0.56850 0.58994 0.60458 0.60550 0.62818 0.63417 0.64348 0.64740 0.68639 0.70334 0.72432 0.74144 0.74724 0.75119 0.80476 0.80626 0.82627 0.84283 0.87501 0.88151 0.91035 0.91709 0.92719 0.93177 0.93642 0.96109 0.99130 0.99295 1.01955 1.02036 1.06094 1.06447 1.06756 1.08193 1.08797 1.09606 1.09865 1.11681 1.12376 1.13008 1.13538 1.15123 1.16244 1.17238 1.25852 1.26917 1.28199 1.37461 1.44149 1.47463 1.64949 1.66236 5.14275 5.14341 5.14834 5.14942 5.25553 5.28074 7.41903 7.41914 22.36527 22.37664 22.47706 22.50983 22.51017 22.53748 22.58656 22.62553 22.62554 22.64170 31.46338 31.48703 41.53203 41.53480 191.66736 191.66855 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 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.094494 0.094497 -0.244820 -0.244816 -0.096416 -0.096430 -0.365865 -0.379704 -0.365839 -0.379677 -0.020339 -0.020330 -0.587305 -0.587313 -0.620008 -0.620005 0.249745 0.236761 0.234932 0.266860 0.249747 0.236771 0.234938 0.266860 0.249308 0.294861 0.249306 0.294863 0.247923 0.222055 0.217487 0.247913 0.222058 0.217490 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 S S O O N N C C C C C C C C C C 0.094494 0.094497 -0.244820 -0.244816 -0.096416 -0.096430 0.120642 0.122088 0.120679 0.122120 -0.020339 -0.020330 -0.043137 -0.043145 0.067457 0.067455 0.00000 4.82664627e-05 -7.21658498e-01 6.19174274e-04 2.59685381e+02 6.82052031e-04 1.50963393e+02 1.03008285e+01 -9.40775192e-04 1.07242460e+02 -0.0026 -0.0024 -0.0018 5.9159 6.1013 17.7613 26.6359 34.7133 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