Gaussian 09 GINC-KIMIK2024 CBGUSER 000247775 EM64L-G09RevD.01 28-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 180.18539999999996 0 1 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18571.inp" -scrdir="/scratch/" chk=000247775.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 000247775 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 32 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 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 10 11 7 12 13 6 8 14 15 7 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.8256 1.8256 1.501 1.4934 1.4941 1.5014 1.4932 1.4948 1.5414 1.5221 1.1118 1.1096 1.5412 1.5223 1.1104 1.1098 1.1101 1.1119 1.1114 1.1126 1.1046 1.1047 1.1079 1.1037 1.0994 1.1017 1.1026 1.102 1.0992 1.1018 1.1031 1.0993 1.1014 1.1016 1.1019 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 8 6 6 10 7 7 12 6 6 6 8 8 14 7 7 7 9 9 16 2 2 2 4 4 18 3 3 3 5 5 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 1 2 2 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 13 13 13 13 13 13 9 10 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.0642 111.1604 110.3533 110.0723 111.3351 110.0068 110.0301 110.5896 109.0681 109.8534 111.0102 110.8643 105.3154 111.4486 109.835 108.5065 110.2917 110.7309 105.8618 108.9206 113.192 108.4605 110.3249 109.2002 106.6473 111.0889 112.9507 107.8448 109.1495 109.0865 106.5524 106.3078 109.9139 109.824 111.6045 111.7267 107.4738 106.5024 110.7868 110.1596 110.7051 111.6992 107.0364 115.0053 108.8323 109.0582 108.4212 108.2597 106.9723 108.9049 115.0775 108.9312 108.2333 106.8146 108.5694 108.9438 114.9972 108.9415 108.3159 106.9631 108.3871 109.0348 108.9036 115.0477 106.8803 108.4875 108.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 22 23 5 24 25 4 18 19 4 18 19 26 27 28 26 27 28 29 30 31 29 30 31 5 20 21 5 20 21 32 33 34 32 33 34 35 36 37 35 36 37 2 18 19 2 18 19 2 18 19 1 22 23 1 22 23 1 22 23 3 20 21 3 20 21 3 20 21 1 24 25 1 24 25 1 24 25 -179.267 -58.335 59.7046 -172.7235 -52.2672 65.9745 -76.4716 46.6435 164.7814 161.1085 -75.7765 42.3615 -62.89 175.2747 58.9071 59.6924 -62.1429 -178.5105 -178.1297 60.1745 -61.98 58.8136 -62.8822 174.9634 -69.828 53.2042 170.678 167.9267 -69.041 48.4327 60.4237 -61.3538 176.7777 -177.3445 60.878 -60.9905 -61.5216 -177.8059 60.5846 175.4636 59.1793 -62.4302 -174.6512 60.5347 -56.3685 -52.3015 -177.1155 65.9813 62.6553 -62.1587 -179.062 -177.8685 62.2925 -58.0698 60.9253 -58.9138 -179.276 -55.7662 -175.6052 64.0325 -59.867 174.9405 58.8827 62.6683 -62.5243 -178.5821 177.9543 52.7618 -63.296 -178.9085 60.5826 -58.5939 58.8191 -61.6898 179.1336 -58.0222 -178.5311 62.2924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 8515 NPrTT= 40814 LenC2= 7125 LenP2D= 22122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.42D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00229 0.00236 0.00243 0.00296 0.00386 0.00421 0.00439 0.00452 0.00479 0.00546 0.00578 0.01901 0.02088 0.03584 0.03677 0.04230 0.04267 0.04790 0.04859 0.05052 0.05146 0.05246 0.05377 0.05505 0.05679 0.06819 0.06823 0.06847 0.06865 0.07168 0.07274 0.07279 0.07287 0.08092 0.08237 0.09319 0.09437 0.10874 0.11165 0.12039 0.12243 0.12800 0.12890 0.13618 0.13753 0.15368 0.15963 0.15992 0.16000 0.16000 0.16003 0.16007 0.16022 0.16034 0.16049 0.16103 0.16211 0.17828 0.18259 0.18360 0.19204 0.19513 0.22031 0.22213 0.22293 0.23067 0.24195 0.24214 0.24820 0.26460 0.28567 0.28725 0.30144 0.30683 0.31546 0.32346 0.32378 0.32412 0.32478 0.32567 0.32618 0.32638 0.32654 0.32776 0.32882 0.33081 0.33167 0.33199 0.33227 0.33301 0.33326 0.33453 0.33469 0.33492 0.33499 0.33525 0.33618 0.33736 0.33752 0.33802 0.33927 0.34255 0.34479 0.35600 RFO step: Lambda=-1.67815704D-08. 1 2 0.00078511 0.00000029 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A63 A64 A65 A66 A67 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 3.58194 3.58364 2.80227 2.79149 2.79214 2.80331 2.79107 2.79097 2.92016 2.90725 2.09005 2.09105 2.92132 2.90462 2.09133 2.09314 2.12441 2.09394 2.12178 2.09334 2.08870 2.08973 2.08401 2.08835 2.11905 2.08755 2.08374 2.08797 2.11843 2.08785 2.08498 2.11792 2.08749 2.08779 2.08806 2.11773 1.72285 1.97833 1.94911 1.94697 1.97733 1.95237 1.95014 1.94202 1.89441 1.92931 1.92114 1.90141 1.87440 1.95845 1.92992 1.88484 1.91313 1.91817 1.85637 1.97521 1.94746 1.87179 1.90512 1.89636 1.86366 1.98279 1.94596 1.87306 1.89366 1.89955 1.86467 1.91494 1.88550 1.88172 1.93748 1.94232 1.90013 1.91173 1.89730 1.89130 1.92924 1.93545 1.89800 1.97402 1.90793 1.92841 1.88463 1.88725 1.87874 1.91380 1.98119 1.91468 1.88231 1.88473 1.88446 1.92875 1.97388 1.90901 1.88472 1.87949 1.88516 1.91541 1.91472 1.97969 1.88540 1.88405 1.88196 3.13926 -1.02956 1.02133 -3.03935 -0.92971 1.13031 -1.13273 1.02418 3.05935 2.93345 -1.19282 0.84235 -1.05892 3.12388 1.05943 1.15920 -0.94117 -3.00563 -3.05425 1.12259 -0.98715 0.99504 -1.11130 3.06214 -1.13862 1.00765 3.04398 2.92130 -1.21561 0.82071 1.05180 -1.06343 3.11804 -3.00695 1.16101 -0.94071 -0.98843 -3.05736 1.12028 3.05696 0.98804 -1.11751 -2.97983 1.12335 -0.90285 -0.86331 -3.04331 1.21367 1.18821 -0.99180 -3.01800 -3.09425 1.10618 -1.01316 1.08811 -0.99464 -3.11398 -0.96286 -3.04561 1.11823 -0.98750 3.12096 1.09806 1.15443 -1.02030 -3.04320 -3.10425 1.00421 -1.01869 3.13446 1.04430 -1.06212 0.98307 -1.10709 3.06968 -1.05122 -3.14138 1.03539 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 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0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00001 0.00005 0.00001 -0.00010 0.00003 0.00004 -0.00003 0.00008 -0.00003 0.00000 0.00004 -0.00007 -0.00002 -0.00004 0.00008 0.00000 -0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00004 -0.00010 -0.00001 0.00005 0.00005 0.00005 -0.00003 0.00005 -0.00016 0.00008 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00010 0.00004 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00027 -0.00031 -0.00034 -0.00014 -0.00008 -0.00010 -0.00056 -0.00050 -0.00053 -0.00062 -0.00056 -0.00059 0.00017 0.00015 0.00017 0.00025 0.00023 0.00025 0.00007 0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00031 0.00029 0.00028 0.00031 0.00029 0.00028 -0.00017 -0.00015 -0.00017 -0.00017 -0.00015 -0.00018 -0.00016 -0.00015 -0.00014 -0.00009 -0.00008 -0.00007 -0.00032 -0.00039 -0.00032 -0.00028 -0.00035 -0.00028 -0.00033 -0.00040 -0.00033 0.00024 0.00039 0.00037 0.00016 0.00031 0.00028 0.00022 0.00037 0.00034 -0.00019 -0.00013 -0.00016 -0.00023 -0.00017 -0.00019 -0.00019 -0.00014 -0.00016 -0.00009 -0.00014 -0.00020 -0.00003 -0.00008 -0.00014 -0.00002 -0.00007 -0.00013 3.58200 3.58368 2.80228 2.79148 2.79212 2.80329 2.79106 2.79099 2.92017 2.90724 2.09004 2.09106 2.92131 2.90462 2.09134 2.09314 2.12440 2.09396 2.12176 2.09336 2.08869 2.08971 2.08398 2.08835 2.11901 2.08755 2.08375 2.08798 2.11841 2.08785 2.08499 2.11790 2.08749 2.08779 2.08806 2.11771 1.72276 1.97834 1.94916 1.94698 1.97723 1.95241 1.95018 1.94199 1.89449 1.92928 1.92114 1.90145 1.87433 1.95843 1.92988 1.88492 1.91314 1.91814 1.85637 1.97524 1.94749 1.87180 1.90513 1.89631 1.86362 1.98269 1.94595 1.87311 1.89370 1.89961 1.86464 1.91499 1.88534 1.88180 1.93751 1.94230 1.90014 1.91173 1.89732 1.89121 1.92928 1.93546 1.89802 1.97406 1.90793 1.92841 1.88463 1.88724 1.87873 1.91381 1.98125 1.91464 1.88231 1.88472 1.88444 1.92873 1.97388 1.90901 1.88472 1.87950 1.88518 1.91542 1.91471 1.97973 1.88539 1.88403 1.88194 3.13899 -1.02986 1.02099 -3.03949 -0.92979 1.13021 -1.13329 1.02368 3.05882 2.93283 -1.19338 0.84176 -1.05876 3.12403 1.05959 1.15945 -0.94095 -3.00538 -3.05419 1.12261 -0.98711 0.99505 -1.11134 3.06213 -1.13831 1.00794 3.04426 2.92161 -1.21532 0.82099 1.05163 -1.06358 3.11787 -3.00712 1.16086 -0.94089 -0.98859 -3.05751 1.12014 3.05687 0.98796 -1.11758 -2.98015 1.12296 -0.90317 -0.86359 -3.04366 1.21339 1.18788 -0.99220 -3.01833 -3.09401 1.10658 -1.01279 1.08827 -0.99433 -3.11370 -0.96265 -3.04524 1.11857 -0.98769 3.12083 1.09791 1.15420 -1.02047 -3.04339 -3.10445 1.00407 -1.01885 3.13437 1.04416 -1.06232 0.98304 -1.10717 3.06954 -1.05124 -3.14145 1.03526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.002946 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.933591e-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 R35 R36 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 10 11 7 12 13 6 8 14 15 7 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.8955 1.8964 1.4829 1.4772 1.4775 1.4834 1.477 1.4769 1.5453 1.5384 1.106 1.1065 1.5459 1.5371 1.1067 1.1076 1.1242 1.1081 1.1228 1.1077 1.1053 1.1058 1.1028 1.1051 1.1214 1.1047 1.1027 1.1049 1.121 1.1048 1.1033 1.1208 1.1047 1.1048 1.105 1.1207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 8 6 6 10 7 7 12 6 6 6 8 8 14 7 7 7 9 9 16 2 2 2 4 4 18 3 3 3 5 5 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 1 2 2 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 13 13 13 13 13 13 9 10 11 11 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 98.712 113.3499 111.6758 111.5532 113.2924 111.8628 111.7347 111.2698 108.5416 110.5412 110.0732 108.9426 107.3953 112.2108 110.5763 107.9933 109.6145 109.903 106.3619 113.1712 111.5811 107.2455 109.1555 108.6535 106.78 113.6057 111.4952 107.3186 108.4986 108.8364 106.8376 109.718 108.0313 107.8147 111.0096 111.2868 108.8696 109.5343 108.707 108.3635 110.5372 110.8929 108.7477 113.103 109.3165 110.4898 107.9812 108.1317 107.6438 109.6525 113.514 109.7028 107.8484 107.987 107.9718 110.5095 113.0948 109.3784 107.9863 107.6866 108.0118 109.7448 109.7055 113.4279 108.0257 107.948 107.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 7 7 7 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 22 23 5 24 25 4 18 19 4 18 19 26 27 28 26 27 28 29 30 31 29 30 31 5 20 21 5 20 21 32 33 34 32 33 34 35 36 37 35 36 37 2 18 19 2 18 19 2 18 19 1 22 23 1 22 23 1 22 23 3 20 21 3 20 21 3 20 21 1 24 25 1 24 25 1 24 179.8664 -58.9892 58.5176 -174.1417 -53.2683 64.762 -64.9006 58.6814 175.2879 168.0744 -68.3437 48.2629 -60.6719 178.9854 60.7006 66.4175 -53.9253 -172.21 -174.9958 64.3195 -56.5597 57.0118 -63.6729 175.4479 -65.2382 57.7344 174.4071 167.378 -69.6494 47.0234 60.2636 -60.9298 178.6506 -172.2857 66.5209 -53.8987 -56.6331 -175.1736 64.1875 175.1507 56.6102 -64.0287 -170.7316 64.3634 -51.7294 -49.4639 -174.369 69.5383 68.0793 -56.8257 -172.9185 -177.2876 63.3796 -58.0499 62.3442 -56.9886 -178.4181 -55.1679 -174.5007 64.0698 -56.5795 178.8179 62.9143 66.1439 -58.4587 -174.3623 -177.8607 57.5367 -58.3668 179.5912 59.8338 -60.8548 56.3258 -63.4316 175.8798 -60.2306 -179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152864 0.000000 4.660539 9.365045 0.000000 2.685126 2.475770 6.978030 0.000000 2.688664 7.816067 2.508985 5.340302 0.000000 4.104226 1.501016 8.020307 1.541407 6.661562 0.000000 4.114071 9.135902 1.501439 6.675387 1.541235 7.883768 0.000000 1.825574 3.827012 5.585139 1.522071 4.177831 2.518486 5.367102 0.000000 1.825565 6.622034 2.989465 4.180589 1.522304 5.357114 2.531540 2.838755 0.000000 5.576589 1.493369 9.721871 3.093010 8.195710 2.470127 9.570101 4.477364 7.135905 0.000000 6.444880 1.494147 10.464875 3.782418 9.059550 2.458783 10.299514 4.939719 7.768001 2.448311 0.000000 5.067115 9.684775 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5.814752 4.878630 2.748344 4.128298 8.911164 10.113505 8.482791 10.954931 10.008089 10.125004 0.000000 5.816288 10.629248 2.176271 8.231839 3.522708 9.301526 2.796472 6.946438 4.467246 10.816362 11.723567 1.120756 2.808356 8.752897 8.100528 3.152150 4.334610 9.058757 9.498381 2.601944 3.762832 7.293805 6.558999 4.158911 5.153474 10.705588 11.875691 10.225963 12.685487 11.748285 11.785755 1.799191 0.000000 5.797709 9.994903 2.117643 7.779773 4.051765 8.605568 3.418587 6.455206 4.392230 10.235448 10.938111 1.104652 2.645268 8.475448 7.704614 3.824395 5.088810 8.191475 8.759966 3.764224 4.207879 6.783020 5.825658 3.676799 5.027586 9.992897 11.328871 9.800946 11.954747 10.820603 10.986603 1.782733 1.800553 0.000000 6.233140 10.576551 2.122351 8.345769 4.049052 9.130970 2.678490 6.814015 4.337205 11.259631 11.390350 3.398932 1.104809 8.751863 8.714072 4.717388 4.672351 9.024761 8.870002 3.175633 2.314605 6.562818 6.544992 4.128568 4.143525 11.293370 12.319276 10.909871 12.427487 11.480285 11.094146 4.230296 3.824356 3.643646 0.000000 6.687368 10.842681 2.121961 8.666884 4.636280 9.375916 3.406005 7.171203 4.886951 11.375552 11.639888 2.671408 1.104951 9.257110 8.879612 4.954368 5.511758 9.064660 9.246674 3.826901 3.583471 7.127586 6.652133 4.323906 5.018683 11.237322 12.469999 11.047360 12.703606 11.574326 11.462050 3.650454 3.143700 2.391440 1.788024 0.000000 6.851087 11.576357 2.180201 9.223144 4.290692 10.152671 2.800903 7.742648 5.053169 12.076741 12.510895 2.793219 1.120655 9.654529 9.401127 4.618137 4.920121 9.993849 10.054059 2.709712 2.977937 7.704419 7.431538 4.842447 5.190147 12.056846 13.147661 11.613982 13.531130 12.577141 12.336572 3.826713 2.694944 3.078831 1.799868 1.798615 0.000000 1.7483052 0.1577010 0.1535523 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 40814 LenC2= 7100 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.57D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -901.878210934576 -901.971285342222 -0.093074407646 -902.177574030076 -0.206288687854 -902.177883233473 -0.000309203397 -902.183472887847 -0.005589654374 -902.183556146104 -0.000083258257 -902.183565278049 -0.000009131945 -902.183771177424 -0.000205899376 -902.183771346245 -0.000000168821 -902.183771346321 -0.000000000076 -902.183771381263 -0.000000034942 -902.183771382630 -0.000000001367 -902.183771382713 -0.000000000083 -902.183771382705 0.000000000008 -902.183771383 14 8.986656476475e+02 -3.915546747270e+03 1.215338907580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82802762e-01 7.58399818e-01 -1.10311067e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 1 1 1 1 1 1 -0.003066749 -0.022937825 -0.006994851 -0.003956736 0.018957029 -0.005534247 0.016498208 -0.008694869 0.000952887 -0.009204583 0.002051659 0.001019298 0.011652314 -0.004553594 0.000403429 -0.005271210 -0.015256615 0.006654128 -0.005571603 0.006981372 0.001159122 -0.003721703 0.010132054 0.001602069 0.008703646 0.012852776 0.001496029 0.002502725 -0.014303559 0.010438032 0.001533217 -0.015852862 0.005376680 -0.015038330 0.008577790 0.004408917 -0.015321162 0.008230150 -0.000504877 0.000554351 0.004967428 -0.000234345 0.003138728 0.002628368 0.000914586 -0.001565212 0.000478845 0.002672770 -0.000829593 0.001437733 0.000480065 -0.000897171 0.003605535 -0.004730266 -0.001357351 -0.002478222 -0.001979861 0.004944472 -0.001567162 -0.002756590 -0.000302284 0.000664746 -0.003200680 -0.001292800 -0.000753743 0.001393652 -0.000165412 0.000510279 -0.001758546 0.000250769 -0.003255756 -0.000119717 0.001108847 -0.001563157 0.002048300 -0.000166825 0.010936075 -0.004088182 -0.002328748 -0.000350442 -0.000193226 -0.000180326 -0.000001594 -0.001176946 -0.002204622 -0.000656942 -0.001272227 0.000739331 0.009648514 -0.005954426 0.001098673 0.001254648 0.001839285 0.000636303 -0.000193413 -0.001323825 0.009270464 -0.006842486 0.000568200 0.001047053 0.002129146 -0.000610473 -0.000078787 -0.000701969 0.002597152 0.000875030 0.001562392 -0.001905463 0.007967076 -0.007642329 -0.001685854 0.022937825 0.006222943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.192761495398 -902.192808924752 -0.000047429354 -902.192808796064 0.000000128688 -902.192837340193 -0.000028544129 -902.192837515329 -0.000000175137 -902.192837491525 0.000000023804 -902.192837536888 -0.000000045363 -902.192837537174 -0.000000000286 -902.192837537219 -0.000000000045 -902.192837537214 0.000000000005 -902.192837537 10 8.983656029036e+02 -3.896729600044e+03 1.206029606190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 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 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 -88.055840 -13.987999 -13.984118 -9.918648 -9.915015 -9.913903 -9.909208 -9.908433 -9.907898 -9.905687 -9.903897 -9.894991 -9.890504 -7.656748 -5.680184 -5.675736 -5.665375 -0.833592 -0.829663 -0.728801 -0.704598 -0.659928 -0.634465 -0.630497 -0.618797 -0.579775 -0.546682 -0.518284 -0.508952 -0.501212 -0.431964 -0.424700 -0.417426 -0.413033 -0.405159 -0.397568 -0.391977 -0.382389 -0.364740 -0.355330 -0.344742 -0.342926 -0.340922 -0.332477 -0.324730 -0.321415 -0.318664 -0.314653 -0.306357 -0.298828 -0.290402 -0.283850 -0.274079 -0.255833 -0.171853 -0.158869 -0.155036 0.014235 0.039877 0.076174 0.081272 0.091408 0.096119 0.105549 0.108723 0.110562 0.119236 0.126839 0.127446 0.135796 0.142313 0.146624 0.153854 0.154532 0.159687 0.163888 0.171711 0.175074 0.176838 0.180052 0.186114 0.190423 0.192726 0.196907 0.199616 0.210554 0.212696 0.217528 0.231693 0.233183 0.240386 0.247683 0.249678 0.254918 0.261098 0.265871 0.277862 0.291549 0.305170 0.308976 0.316250 0.324719 0.329778 0.337039 0.350269 0.354690 0.356655 0.363996 0.371765 0.374404 0.378428 0.388109 0.397622 0.409061 0.418227 0.434462 0.452379 0.469531 0.475765 0.488554 0.496850 0.517992 0.572361 0.583773 0.638937 0.652144 0.666775 0.696797 0.719371 0.779395 0.789292 0.816203 0.833387 0.850155 0.872370 0.890716 0.914999 0.929020 0.936339 0.952942 0.962736 0.976743 0.994870 0.999359 1.016097 1.026028 1.030900 1.046633 1.060038 1.061048 1.086783 1.093758 1.103788 1.128108 1.131831 1.140513 1.150876 1.156575 1.165304 1.199974 1.210732 1.251124 1.262925 1.275914 1.296871 1.372862 1.407386 1.481262 1.523802 5.170351 5.177733 5.327319 7.412504 22.487398 22.513978 22.549347 22.564061 22.595277 22.598823 22.616979 22.628472 22.666901 22.672644 31.519449 31.533249 191.653369 121.096342 22.050363 22.050183 15.958938 15.958877 15.957868 15.957836 15.957830 15.957835 15.957772 15.957746 15.957563 15.957390 18.392855 17.452744 17.459908 17.473716 1.742915 1.744721 1.551057 1.401208 1.656016 1.417241 1.416393 1.478913 1.660611 1.480683 1.738302 1.318779 1.395533 1.017002 0.922987 1.170152 1.063048 1.153846 1.174405 0.990074 1.056553 1.139515 1.234926 1.100651 1.075677 1.088412 1.158768 1.175725 1.178571 1.158891 1.320544 1.353335 1.303743 1.153479 1.110498 1.663074 1.730038 1.804500 1.669679 1.656571 1.749497 2.200247 1.122415 1.218295 1.027799 1.158679 1.296633 1.203019 1.323245 1.123002 1.277916 1.106144 1.198241 1.210482 1.062200 0.999130 1.312944 1.032593 1.330987 1.096878 1.141826 1.233017 1.313892 1.203855 1.209956 1.023976 1.258746 1.210550 1.348701 1.463122 1.354038 1.467817 1.502279 1.514691 1.259969 1.315822 1.519897 1.454048 1.366250 1.249278 1.249428 1.187908 1.390579 1.347855 1.479518 1.110701 1.322910 1.793089 1.577167 1.886328 1.860626 2.269887 1.997673 2.101018 2.306628 1.833783 1.950873 1.982179 1.984141 1.859716 2.185059 2.226886 2.181816 2.131292 2.441528 2.215165 2.262876 2.672612 2.373518 2.261374 2.470776 2.337576 2.541326 2.365886 2.672029 2.883180 2.466758 2.989078 2.828466 2.992118 3.036141 3.089786 2.788652 2.888858 2.846797 2.986179 2.940378 2.715652 2.671248 2.530220 2.701661 2.598215 2.683692 2.610060 2.582398 2.678928 2.614541 2.591576 2.601642 2.658809 2.605240 2.673623 2.692972 2.614839 2.576580 2.672692 2.629798 2.732743 3.138866 3.138769 3.767637 3.582418 13.844369 13.888555 13.869951 29.722902 57.402433 57.394946 57.396064 57.400625 57.397801 57.397373 57.400318 57.399632 57.377156 57.377692 80.073260 80.072227 495.162393 8.983656029036D+02 PT1591.600S 2018-01-28T12:21:58.000+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 35 36 37 S 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 H H H H H H 0.192677 -0.090290 -0.104544 -0.357058 -0.396295 -0.346508 -0.353916 -0.684334 -0.656280 -0.629754 -0.629336 -0.631552 -0.618501 0.238546 0.216316 0.220990 0.220792 0.183406 0.203821 0.198246 0.205800 0.247834 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6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74104 1.22736 0.97757 1.00892 1.06697 0.88294 1.78838 1.79612 1.81066 0.21259 0.21195 0.20967 0.56910 0.66178 0.84838 0.33691 0.58322 0.92321 1.15941 0.83092 0.83401 0.73056 0.89235 1.08411 1.02878 0.06902 0.27021 0.18178 1.15940 0.83096 0.83276 0.72864 1.12017 0.98633 0.90136 0.31794 0.16376 0.05443 1.17428 0.81422 0.72365 0.61629 0.84329 0.89006 0.93064 0.04088 0.14348 0.18683 1.17429 0.81421 0.72246 0.63274 0.84269 0.89323 0.92512 0.03887 0.15722 0.19426 1.17438 0.81420 0.73274 0.61850 0.79646 0.88254 0.93640 0.01850 0.13757 0.21179 1.17438 0.81419 0.73237 0.62205 0.89487 0.81807 0.90168 0.14446 0.07340 0.16583 1.17435 0.81420 0.71569 0.78118 0.84162 0.85131 0.93615 0.09497 0.16716 0.28036 1.17435 0.81423 0.71845 0.76661 0.80301 0.89509 0.93207 0.08347 0.16084 0.27993 1.17429 0.81435 0.73345 0.69162 0.93877 0.92122 0.81537 0.22028 0.20140 0.11430 1.17431 0.81432 0.73466 0.68089 0.88024 0.86530 0.92491 0.17205 0.15995 0.20727 1.17429 0.81436 0.73325 0.69033 0.93823 0.94217 0.79498 0.22418 0.22620 0.08697 1.17431 0.81433 0.73496 0.67887 0.85119 0.89807 0.92135 0.14553 0.18061 0.20742 0.50946 0.25929 0.51382 0.26750 0.51330 0.26499 0.51132 0.26920 0.51002 0.32018 0.51600 0.28045 0.51106 0.29837 0.51580 0.27774 0.51126 0.24375 0.51082 0.24473 0.50879 0.21810 0.51157 0.24890 0.50811 0.30867 0.51325 0.26754 0.51533 0.24686 0.51328 0.26494 0.50867 0.30649 0.51380 0.26204 0.51487 0.24811 0.50823 0.30310 0.51320 0.26630 0.51374 0.26243 0.51324 0.26598 0.50862 0.30438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 H H H H H H 0.143216 -0.081167 -0.095766 -0.363605 -0.395074 -0.323075 -0.341306 -0.656999 -0.628045 -0.625048 -0.613902 -0.624973 -0.606637 0.231253 0.218674 0.221709 0.219478 0.169800 0.203548 0.190568 0.206457 0.244990 0.244453 0.273112 0.239531 0.183223 0.219207 0.237807 0.221779 0.184838 0.224161 0.237022 0.188672 0.220497 0.223827 0.220780 0.186998 0.00000 4.84867354e-01 7.80866464e-01 -8.39294090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2324 1.9848 -0.2133 2.3460 -77.6220 -94.5353 -89.8508 -4.1715 3.0485 0.9406 9.7141 -7.1993 -2.5148 -4.1715 3.0485 0.9406 14.6624 26.6774 9.6226 4.0001 25.3198 -14.9922 3.9972 11.1091 -0.8484 -9.8988 -8183.6610 -648.3105 -418.9260 -13.3114 47.2517 36.8405 -11.6410 -29.3099 -2.3707 -1531.0587 -1492.1982 -174.8536 29.3703 -12.3915 8.6883 0 -902.1928375 4.307E-9 8.797E-6 7.2221608,-5.3524968,-1.869664,-3.1014183,2.2665087,0.6992801 C01 [X(C10H24N2S1)] 0.4848674 0.7808665 -0.0839294 @ 0.000004087 -0.000018720 0.000005455 -0.000004949 0.000002856 0.000008389 -0.000012640 0.000004805 -0.000000823 0.000013601 0.000009202 0.000015362 -0.000002858 0.000009195 -0.000004894 -0.000007577 0.000004469 -0.000018192 0.000007852 -0.000007213 -0.000019728 -0.000014979 0.000015923 -0.000012872 0.000019425 0.000015594 -0.000012172 -0.000002925 0.000026867 -0.000010791 0.000009238 -0.000003850 -0.000012965 0.000012245 -0.000011788 -0.000002196 0.000013800 -0.000010432 0.000002592 0.000005856 -0.000008244 -0.000010013 -0.000006653 -0.000005966 -0.000001753 0.000004525 0.000004974 -0.000013301 -0.000005166 -0.000003970 -0.000008238 0.000002021 -0.000003367 0.000011816 0.000003750 -0.000000334 0.000007837 -0.000002326 0.000008834 0.000000003 0.000004946 -0.000003944 0.000005133 0.000011941 -0.000015218 0.000001397 -0.000008898 0.000001082 0.000008822 -0.000001436 -0.000004959 0.000007824 -0.000008218 -0.000006737 -0.000000280 -0.000001988 -0.000012153 0.000011225 0.000000525 0.000000767 -0.000000636 -0.000001322 -0.000001783 -0.000003382 -0.000003790 -0.000005170 0.000005693 -0.000003380 -0.000008432 0.000017518 0.000002248 -0.000007067 0.000006433 -0.000007191 0.000001459 -0.000000877 -0.000011417 0.000014004 0.000001249 -0.000003875 0.000006102 0.000004066 0.000001826 0.000000135 0.000003860 0.000000157 0.000003015 0.000004101 -0.000006454 0.000010066 0.000004334 180.18539999999996 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247775 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.18539999999996 0 1 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19229.inp" -scrdir="/scratch/" chk=000247775-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 000247775 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 32 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 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000047 0.089758 0.028412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.175273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.1415393357 186 420 186 57 57 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339633 0.000000 4.785600 9.448624 0.000000 2.815565 2.527883 7.086728 0.000000 2.812136 8.058973 2.535161 5.544797 0.000000 4.229693 1.482898 8.037979 1.545282 6.811265 0.000000 4.236866 9.293666 1.483448 6.829709 1.545897 7.959707 0.000000 1.895480 3.871821 5.628189 1.538449 4.276074 2.545491 5.429515 0.000000 1.896382 6.736432 3.024163 4.282549 1.537059 5.417378 2.559058 2.877156 0.000000 5.700432 1.477191 9.905257 3.063677 8.451912 2.473355 9.772552 4.514938 7.262447 0.000000 6.614200 1.477539 10.426118 3.830473 9.236908 2.449621 10.369732 4.968340 7.830652 2.443121 0.000000 5.108732 9.711117 1.476972 7.364844 3.074825 8.346355 2.472817 6.034260 3.683813 9.959814 10.748149 0.000000 6.142273 10.633091 1.476916 8.345739 3.835418 9.188304 2.452273 6.840447 4.295029 11.183206 11.511920 2.445053 0.000000 3.013876 2.693075 7.573415 1.106009 5.767725 2.167513 7.112234 2.181303 4.611585 3.309671 4.017364 7.950733 8.826138 0.000000 2.929702 2.865823 7.232784 1.106535 5.647460 2.193688 7.008978 2.167136 4.556164 2.832729 4.264665 7.294176 8.578276 1.783098 0.000000 2.946174 8.165808 2.859586 5.653150 1.106682 6.973004 2.194788 4.528679 2.174705 8.367009 9.412521 2.829826 4.263745 5.950861 5.537837 0.000000 2.987301 8.256823 3.461259 5.757230 1.107643 7.112485 2.162072 4.626903 2.179126 8.670534 9.478996 4.063776 4.600319 5.768962 5.896921 1.772638 0.000000 4.546409 2.165442 7.877510 2.189009 6.942998 1.124191 8.001119 2.824483 5.539558 2.760060 2.807615 8.065160 9.001881 3.094805 2.509654 7.022583 7.404344 0.000000 4.504583 2.097875 8.020292 2.170491 6.904381 1.108068 7.933164 2.708090 5.435148 3.400731 2.574231 8.508596 9.054501 2.549676 3.093495 7.232521 7.180260 1.791890 0.000000 4.991850 10.207234 2.163776 7.705820 2.179886 8.917355 1.122797 6.376317 3.514912 10.610053 11.341121 2.750185 2.819844 7.931092 7.802486 2.510402 2.465007 8.979811 8.942141 0.000000 4.561170 9.418426 2.099067 7.022049 2.173177 8.078205 1.107748 5.584484 2.817568 10.047951 10.418301 3.400159 2.570120 7.219046 7.362028 3.096806 2.468532 8.199839 7.903685 1.791179 0.000000 2.472145 4.153267 5.705668 2.192665 4.466600 2.834294 5.453757 1.105290 2.993866 5.083954 5.052167 6.360061 6.766389 2.516341 3.093863 4.961429 4.734908 3.254600 2.542630 6.456641 5.386945 0.000000 2.469467 4.222410 5.295720 2.196576 4.399509 2.795954 5.390546 1.105835 2.986059 4.756478 5.183679 5.570580 6.477514 3.108209 2.549485 4.552154 4.986874 2.616955 3.018630 6.377764 5.641419 1.798649 0.000000 2.480720 6.753811 2.695309 4.410868 2.183590 5.352220 2.814431 2.949219 1.102811 7.243855 7.760437 3.194863 3.960292 4.975163 4.627045 2.541512 3.097902 5.251319 5.397800 3.835132 3.195227 3.166119 2.638764 0.000000 2.477500 6.817873 3.382126 4.494594 2.189826 5.492891 2.828938 3.056783 1.105106 7.545766 7.801004 4.369420 4.384274 4.697671 5.003904 3.098703 2.526143 5.722467 5.291135 3.837330 2.636883 2.758174 3.312053 1.794672 0.000000 6.025259 2.177029 9.885633 3.509783 8.655739 2.795791 9.912107 4.776724 7.457653 1.121352 2.805307 9.826840 11.146291 4.038455 3.139621 8.497111 9.003440 2.610515 3.767214 10.763966 10.256602 5.434222 4.759274 7.277706 7.823428 0.000000 6.663346 2.117073 10.978104 4.042236 9.446630 3.418347 10.797068 5.536339 8.282863 1.104685 2.641639 11.037242 12.261115 4.089796 3.833749 9.360205 9.600830 3.770156 4.206653 11.615716 11.053660 6.038836 5.839996 8.313777 8.534413 1.800713 0.000000 5.060887 2.130330 9.442034 2.730410 7.818137 2.747916 9.212915 4.201790 6.757903 1.102670 3.399525 9.440608 10.784006 2.876623 2.217697 7.658666 7.976476 3.130536 3.757770 9.976940 9.549543 4.907042 4.547336 6.830724 7.134736 1.800806 1.781746 0.000000 7.430413 2.121799 11.433504 4.629907 10.126804 3.403454 11.316644 5.895916 8.763146 2.671013 1.104905 11.735317 12.548635 4.651178 4.960212 10.274948 10.303539 3.818512 3.583592 12.259458 11.369491 6.000777 6.184968 8.751870 8.741633 3.143998 2.389087 3.648265 0.000000 7.010613 2.182086 10.499838 4.285713 9.535208 2.800221 10.599012 5.283908 8.104205 2.789258 1.121024 10.741325 11.551523 4.714708 4.609117 9.661638 9.895703 2.696250 2.991570 11.594773 10.696699 5.438843 5.264459 7.881615 8.134029 2.688681 3.071783 3.823557 1.799108 0.000000 6.684274 2.122388 10.320689 4.047584 9.191596 2.674005 10.240193 4.971520 7.739692 3.397595 1.104842 10.787506 11.318132 4.139030 4.720758 9.494649 9.404148 3.156236 2.315145 11.244697 10.173165 4.810586 5.248021 7.705654 7.555983 3.820752 3.641576 4.229422 1.787575 1.800466 0.000000 4.343093 8.902335 2.130881 6.554184 2.739814 7.593706 2.744218 5.332798 3.235285 9.048285 10.002474 1.103322 3.401487 7.158836 6.375507 2.204168 3.755341 7.315821 7.868229 3.111436 3.758498 5.814752 4.878631 2.748343 4.128297 8.911164 10.113505 8.482792 10.954932 10.008089 10.125004 0.000000 5.816288 10.629248 2.176271 8.231839 3.522707 9.301527 2.796472 6.946437 4.467246 10.816362 11.723568 1.120757 2.808355 8.752897 8.100528 3.152150 4.334610 9.058757 9.498382 2.601943 3.762832 7.293805 6.559000 4.158911 5.153473 10.705588 11.875691 10.225964 12.685488 11.748285 11.785755 1.799191 0.000000 5.797709 9.994903 2.117643 7.779773 4.051765 8.605569 3.418588 6.455206 4.392230 10.235448 10.938111 1.104651 2.645267 8.475448 7.704615 3.824395 5.088810 8.191476 8.759966 3.764224 4.207879 6.783020 5.825659 3.676799 5.027586 9.992897 11.328872 9.800947 11.954747 10.820604 10.986603 1.782733 1.800553 0.000000 6.233140 10.576551 2.122351 8.345770 4.049053 9.130971 2.678491 6.814016 4.337205 11.259632 11.390351 3.398932 1.104809 8.751864 8.714072 4.717389 4.672352 9.024762 8.870003 3.175633 2.314606 6.562818 6.544993 4.128569 4.143525 11.293371 12.319277 10.909872 12.427487 11.480286 11.094146 4.230296 3.824356 3.643645 0.000000 6.687368 10.842681 2.121961 8.666884 4.636280 9.375917 3.406006 7.171203 4.886951 11.375552 11.639888 2.671408 1.104951 9.257110 8.879612 4.954369 5.511758 9.064660 9.246674 3.826901 3.583471 7.127586 6.652134 4.323905 5.018682 11.237322 12.469999 11.047360 12.703606 11.574326 11.462049 3.650453 3.143700 2.391439 1.788024 0.000000 6.851087 11.576358 2.180201 9.223144 4.290692 10.152672 2.800904 7.742648 5.053169 12.076741 12.510896 2.793219 1.120655 9.654530 9.401127 4.618137 4.920121 9.993850 10.054060 2.709712 2.977938 7.704419 7.431539 4.842447 5.190147 12.056846 13.147661 11.613982 13.531131 12.577141 12.336573 3.826713 2.694943 3.078831 1.799869 1.798615 0.000000 C10H24N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.18539999999996 AuxInfo=1/0/N:10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:37SNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s4;s1s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7483051 0.1577010 0.1535523 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= 8515 NPrTT= 40814 LenC2= 7100 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.57D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -901.891467147519 -901.973499947823 -0.082032800304 -902.183272661837 -0.209772714013 -902.185839884231 -0.002567222394 -902.192740603644 -0.006900719413 -902.192821490126 -0.000080886482 -902.192830480312 -0.000008990186 -902.192806280948 0.000024199365 -902.192806455798 -0.000000174851 -902.192806444626 0.000000011172 -902.192806511122 -0.000000066495 -902.192806511998 -0.000000000877 -902.192806512056 -0.000000000057 -902.192806512076 -0.000000000020 -902.192806512 14 8.983656860991e+02 -3.896729649720e+03 1.206029617773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512414. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 1.56D+02 5.43D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 1.49D+01 8.30D-01. 111 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 4.92D-02 1.75D-02. 111 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 5.32D-06 1.96D-04. 42 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 1.95D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 9.40D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.801 1.115 126.522 2.662 -3.110 116.414 244.487 1.364 213.396 3.955 -6.717 191.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1487.900S 2018-01-28T12:28:19.000+01:00 -88.05584 -13.98800 -13.98411 -9.91865 -9.91501 -9.91390 -9.90921 -9.90843 -9.90790 -9.90569 -9.90390 -9.89499 -9.89050 -7.65675 -5.68019 -5.67574 -5.66538 -0.83359 -0.82966 -0.72880 -0.70460 -0.65993 -0.63447 -0.63050 -0.61880 -0.57978 -0.54668 -0.51828 -0.50895 -0.50121 -0.43196 -0.42470 -0.41743 -0.41304 -0.40516 -0.39757 -0.39198 -0.38239 -0.36474 -0.35533 -0.34474 -0.34292 -0.34092 -0.33248 -0.32473 -0.32142 -0.31866 -0.31465 -0.30636 -0.29883 -0.29040 -0.28385 -0.27408 -0.25583 -0.17185 -0.15887 -0.15503 0.01424 0.03988 0.07618 0.08127 0.09141 0.09612 0.10555 0.10872 0.11057 0.11924 0.12684 0.12745 0.13580 0.14232 0.14662 0.15385 0.15453 0.15969 0.16389 0.17172 0.17508 0.17684 0.18005 0.18611 0.19042 0.19273 0.19691 0.19962 0.21056 0.21270 0.21753 0.23169 0.23319 0.24039 0.24769 0.24969 0.25492 0.26110 0.26587 0.27786 0.29156 0.30518 0.30898 0.31626 0.32472 0.32979 0.33704 0.35027 0.35469 0.35666 0.36400 0.37176 0.37441 0.37843 0.38811 0.39762 0.40906 0.41823 0.43447 0.45236 0.46953 0.47577 0.48856 0.49685 0.51799 0.57236 0.58378 0.63893 0.65215 0.66678 0.69680 0.71937 0.77940 0.78931 0.81620 0.83338 0.85015 0.87237 0.89071 0.91500 0.92902 0.93634 0.95294 0.96274 0.97675 0.99487 0.99936 1.01610 1.02603 1.03091 1.04663 1.06004 1.06105 1.08679 1.09376 1.10378 1.12811 1.13183 1.14051 1.15088 1.15658 1.16531 1.19997 1.21074 1.25112 1.26293 1.27592 1.29687 1.37286 1.40739 1.48126 1.52382 5.17035 5.17773 5.32731 7.41250 22.48740 22.51398 22.54935 22.56406 22.59528 22.59883 22.61698 22.62847 22.66690 22.67265 31.51945 31.53326 191.65337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S 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 H H H H H H 0.143233 -0.081171 -0.095757 -0.363597 -0.394772 -0.323037 -0.341603 -0.657044 -0.628095 -0.625056 -0.613960 -0.624920 -0.606573 0.231252 0.218669 0.221647 0.219429 0.169794 0.203544 0.190621 0.206515 0.244997 0.244456 0.273094 0.239530 0.183239 0.219209 0.237807 0.221792 0.184856 0.224172 0.237011 0.188669 0.220482 0.223817 0.220766 0.186985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N C C C C C C C C C C 0.143233 -0.081171 -0.095757 0.086324 0.046304 0.050301 0.055533 -0.167592 -0.115472 0.015198 0.016861 0.021242 0.024995 0.00000 -4.81527921e-01 7.75783984e-01 1.34725748e-01 1.91800655e+02 1.11501087e+00 1.26521862e+02 2.66195077e+00 -3.10956885e+00 1.16413708e+02 -10.4839 -2.3157 -0.0013 -0.0008 0.0019 7.6654 10.8947 17.2758 37.3798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9909 16.8778 37.3354 48.8792 51.1778 71.7272 84.6285 103.2350 125.7428 148.7580 186.4285 211.2236 223.5848 232.9770 242.2061 266.6551 287.3229 302.0153 331.8992 340.7214 356.0776 414.2085 431.9496 474.6335 517.3458 696.5059 719.2685 742.2416 760.8892 804.3621 822.5801 846.9277 886.1083 944.4866 1015.1114 1017.7950 1030.1128 1033.9994 1035.5292 1042.6705 1059.7387 1073.7829 1085.7339 1092.6091 1095.7582 1115.5401 1118.4563 1134.0833 1152.0364 1199.6207 1212.5683 1229.8797 1248.0852 1257.0863 1265.1356 1271.7158 1281.5312 1286.6314 1295.2913 1320.9929 1349.7312 1364.4493 1372.8111 1416.6995 1417.3320 1439.2374 1440.7366 1452.5042 1457.7061 1458.7475 1460.8382 1461.5032 1464.3473 1473.9157 1474.6671 1475.1158 1477.4477 1481.8987 1484.2393 1487.6333 1488.1297 2814.6461 2825.0702 2838.0357 2843.4396 2855.2469 2860.0015 2990.0499 2993.2162 2995.5655 3006.3387 3006.8894 3009.3369 3016.6056 3016.6488 3028.0978 3029.9941 3044.9463 3047.0978 3074.0789 3075.7140 3076.3360 3084.6347 3088.3216 3088.7184 3.2017 2.8499 3.4923 2.9027 3.2776 2.9179 2.5572 2.4462 2.1979 2.8632 2.7656 1.3569 1.1798 1.1498 1.2666 1.9193 2.4396 2.7744 2.6091 2.5408 2.0218 2.0907 2.3701 2.9391 3.3985 5.1574 3.3203 2.2108 1.1078 1.6179 4.3095 1.2555 1.8176 2.0360 1.7417 2.0338 1.4936 1.4985 1.4705 2.7573 2.4533 2.1715 1.3584 1.3560 2.0212 1.4556 1.2966 1.4645 1.6555 1.4039 1.7571 1.6469 1.5855 1.7983 2.1787 1.2862 1.3562 1.3781 1.1798 1.4081 1.4360 1.3407 1.3993 1.1413 1.1420 1.1634 1.1678 1.0850 1.0585 1.0656 1.0590 1.0548 1.0771 1.0913 1.0562 1.0642 1.0550 1.0744 1.0647 1.0630 1.0714 1.0701 1.0701 1.0578 1.0574 1.0578 1.0578 1.0574 1.0614 1.0654 1.0776 1.0766 1.0692 1.0715 1.0718 1.0719 1.0715 1.0995 1.1041 1.1061 1.1011 1.1020 1.1006 1.1011 1.1057 0.0002 0.0005 0.0029 0.0041 0.0051 0.0088 0.0108 0.0154 0.0205 0.0373 0.0566 0.0357 0.0348 0.0368 0.0438 0.0804 0.1187 0.1491 0.1693 0.1738 0.1510 0.2113 0.2605 0.3901 0.5359 1.4741 1.0121 0.7176 0.3779 0.6168 1.7180 0.5306 0.8409 1.0701 1.0574 1.2413 0.9338 0.9439 0.9291 1.7661 1.6233 1.4752 0.9434 0.9537 1.4298 1.0672 0.9557 1.1097 1.2946 1.1904 1.5222 1.4677 1.4552 1.6744 2.0546 1.2256 1.3123 1.3442 1.1662 1.4477 1.5414 1.4706 1.5538 1.3496 1.3516 1.4198 1.4281 1.3487 1.3252 1.3360 1.3316 1.3275 1.3608 1.3968 1.3533 1.3643 1.3568 1.3901 1.3820 1.3860 1.3979 4.9949 5.0321 5.0196 5.0370 5.0810 5.0979 5.5700 5.6028 5.6326 5.7381 5.7349 5.7048 5.7450 5.7464 5.7908 5.7962 6.0062 6.0399 6.1587 6.1371 6.1446 6.1699 6.1876 6.2149 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