Gaussian 09 GINC-KIMIK2030 CBGUSER 000282241 EM64L-G09RevD.01 25-Apr-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 188.15949999999992 0 1 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30892.inp" -scrdir="/scratch/" chk=000282241.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 000282241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 11 13 6 7 14 15 8 16 17 9 18 19 20 21 10 22 23 12 24 25 13 26 27 13 28 29 1.4493 1.4531 1.757 1.7797 1.212 1.5338 1.5335 1.1146 1.109 1.5302 1.1116 1.1105 1.5371 1.107 1.1088 1.1142 1.1146 1.5355 1.1077 1.1088 1.5342 1.1078 1.1127 1.5057 1.1136 1.1107 1.5069 1.1188 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 7 7 7 10 10 22 9 9 9 12 12 24 1 1 1 13 13 26 10 10 10 13 13 28 4 4 11 1 1 1 1 1 1 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 3 8 11 8 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 11 12 12 118.7342 107.788 106.7395 111.8407 105.7184 105.0381 114.0422 109.8041 108.6096 110.557 109.3011 104.0292 114.7527 108.6554 109.3476 109.6291 108.5026 105.5559 112.0282 109.431 110.9121 109.5737 109.827 104.8152 113.369 109.8919 112.865 108.6247 108.7796 102.7145 113.9433 110.2163 109.0957 109.779 108.2788 105.1329 114.0353 108.9004 109.4057 109.1369 109.3006 105.7302 113.2987 110.3666 109.4054 109.5648 110.8327 102.8752 112.27 110.2458 110.1937 110.0465 109.1148 104.6939 119.5568 124.1764 116.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 26 26 27 27 10 10 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 6 20 21 6 20 21 6 20 21 13 26 27 13 26 27 13 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 13 28 29 13 28 29 13 28 29 4 12 4 12 4 12 4 11 4 11 4 11 124.0279 2.2702 -111.7214 -8.2335 -129.9913 116.0172 -122.4312 115.811 1.8195 157.5804 34.2967 -78.209 -75.1067 161.6096 49.1039 43.3044 -79.9793 167.515 67.6461 -169.2545 -54.5123 -57.0562 66.0431 -179.2146 -170.2053 -47.106 67.6363 -157.6297 80.6376 -34.5168 -33.33 -155.0627 89.7829 80.6025 -41.1302 -156.2846 63.9668 -173.5699 -62.4752 -58.6088 63.8545 174.9492 -173.418 -50.9547 60.14 98.7837 -25.1395 -140.0931 -139.5654 96.5113 -18.4422 -24.9398 -148.8631 96.1834 -57.0402 -179.1875 65.698 67.1186 -55.0287 -170.1432 -178.6169 59.2358 -55.8787 92.7308 -30.352 -145.422 -145.2519 91.6652 -23.4047 -30.0647 -153.1475 91.7825 -98.209 80.9474 25.5147 -155.3289 138.3608 -42.4828 13.9606 -165.1524 137.1554 -41.9576 -108.4996 72.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32198 LenC2= 6272 LenP2D= 21164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.65D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00360 0.00420 0.00479 0.00814 0.01001 0.01214 0.01740 0.02525 0.02956 0.03336 0.03412 0.03836 0.03960 0.04177 0.04549 0.04621 0.04722 0.04808 0.04820 0.05096 0.05401 0.05628 0.06294 0.06417 0.07068 0.08020 0.08245 0.08352 0.08433 0.08818 0.08911 0.08924 0.09009 0.09137 0.09551 0.09843 0.11596 0.12243 0.12485 0.12693 0.12797 0.13067 0.13478 0.14337 0.16918 0.17910 0.21579 0.21965 0.22765 0.24015 0.25495 0.26424 0.27589 0.28406 0.28674 0.28968 0.28997 0.29827 0.30618 0.31100 0.31619 0.31889 0.32156 0.32217 0.32308 0.32442 0.32513 0.32516 0.32597 0.32670 0.32729 0.32752 0.32835 0.32906 0.33012 0.33603 0.35129 0.46881 0.95628 0.98512 RFO step: Lambda=-7.19185831D-07. 1 2 0.00088211 0.00000047 0.00000415 0.00000414 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.08484 3.09402 3.74732 3.82573 2.39587 2.92671 2.93249 2.08621 2.09287 2.88570 2.08955 2.10026 2.94346 2.09380 2.09038 2.08250 2.08193 2.93833 2.09734 2.09350 2.92621 2.09215 2.09155 2.85018 2.07731 2.07936 2.88405 2.09579 2.10342 2.09320 1.87841 1.83584 1.92563 1.84441 1.87357 2.02248 1.89001 1.88009 1.93744 1.89072 1.83289 2.01883 1.90858 1.91081 1.90690 1.84984 1.86206 1.96071 1.89307 1.94620 1.90972 1.90204 1.84850 1.93229 1.74174 1.81410 1.99804 2.01097 1.93821 2.02728 1.89846 1.90939 1.91037 1.86105 1.84904 2.03741 1.88070 1.90087 1.89353 1.87970 1.86464 1.94586 1.75546 1.74830 1.96486 2.02499 1.99140 1.99899 1.96765 1.91126 1.90480 1.84265 1.82640 2.07612 2.14434 2.06272 2.36867 0.25707 -1.74544 0.05550 -2.05610 2.22458 -1.94614 2.22545 0.22294 2.55162 0.46495 -1.57880 -1.50069 2.69581 0.65207 0.55456 -1.53212 2.70732 1.18505 -2.93697 -0.90265 -1.00446 1.15671 -3.09216 -2.97817 -0.81701 1.21732 -2.81897 1.35103 -0.67788 -0.65387 -2.76706 1.48722 1.34994 -0.76325 -2.79215 1.16785 3.11980 -0.88407 -0.99419 0.95775 -3.04612 -2.99461 -1.04266 1.23665 1.64895 -0.51486 -2.52712 -2.53064 1.58874 -0.42352 -0.51686 -2.68066 1.59026 -0.97955 -3.11389 1.15268 1.17809 -0.95625 -2.97286 -3.11236 1.03648 -0.98013 1.51836 -0.67364 -2.69926 -2.63717 1.45401 -0.57160 -0.62487 -2.81688 1.44070 -1.50181 1.64297 0.45599 -2.68242 2.79535 -0.34306 0.24111 -2.90380 2.46559 -0.67932 -1.86288 1.27539 0.00037 0.00029 -0.00016 -0.00019 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00007 0.00004 -0.00001 0.00007 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00005 -0.00002 -0.00005 0.00001 0.00010 0.00008 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00003 0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00004 0.00006 -0.00004 0.00006 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00005 0.00003 -0.00008 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00050 0.00054 -0.00047 -0.00062 -0.00003 0.00007 0.00000 0.00007 0.00001 -0.00001 0.00004 -0.00002 0.00007 0.00000 -0.00002 -0.00005 -0.00002 -0.00006 0.00002 -0.00001 0.00018 0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00011 -0.00023 0.00020 0.00029 -0.00020 0.00009 0.00010 -0.00006 -0.00014 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00015 -0.00012 -0.00020 0.00016 -0.00002 0.00023 -0.00005 -0.00010 -0.00010 -0.00002 0.00014 0.00002 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2.08245 2.08193 2.93856 2.09744 2.09346 2.92644 2.09218 2.09152 2.85006 2.07727 2.07936 2.88400 2.09572 2.10339 2.09327 1.87799 1.83539 1.92558 1.84496 1.87395 2.02274 1.89010 1.88006 1.93732 1.89066 1.83270 2.01880 1.90855 1.91074 1.90678 1.85004 1.86214 1.96031 1.89308 1.94640 1.90989 1.90203 1.84855 1.93234 1.74158 1.81449 1.99793 2.01109 1.93796 2.02760 1.89844 1.90933 1.91040 1.86091 1.84886 2.03771 1.88081 1.90111 1.89292 1.87965 1.86464 1.94579 1.75511 1.74823 1.96529 2.02542 1.99085 1.99930 1.96734 1.91117 1.90486 1.84260 1.82648 2.07629 2.14442 2.06248 2.37000 0.25861 -1.74370 0.05713 -2.05427 2.22661 -1.94534 2.22645 0.22415 2.55063 0.46368 -1.57936 -1.50156 2.69468 0.65164 0.55408 -1.53287 2.70728 1.18646 -2.93577 -0.90141 -1.00316 1.15779 -3.09104 -2.97668 -0.81572 1.21863 -2.81922 1.35081 -0.67828 -0.65389 -2.76704 1.48705 1.34959 -0.76356 -2.79266 1.16740 3.11910 -0.88515 -0.99448 0.95722 -3.04703 -2.99503 -1.04333 1.23560 1.64780 -0.51627 -2.52828 -2.53191 1.58721 -0.42481 -0.51799 -2.68205 1.58912 -0.97914 -3.11297 1.15343 1.17874 -0.95509 -2.97187 -3.11198 1.03738 -0.97940 1.51717 -0.67491 -2.70037 -2.63850 1.45260 -0.57286 -0.62655 -2.81863 1.43910 -1.50013 1.64415 0.45745 -2.68146 2.79689 -0.34201 0.24075 -2.90364 2.46511 -0.67928 -1.86328 1.27551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000048 0.003370 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.950413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 8 11 13 6 7 14 15 8 16 17 9 18 19 20 21 10 22 23 12 24 25 13 26 27 13 28 29 1.6324 1.6373 1.983 2.0245 1.2678 1.5487 1.5518 1.104 1.1075 1.527 1.1057 1.1114 1.5576 1.108 1.1062 1.102 1.1017 1.5549 1.1099 1.1078 1.5485 1.1071 1.1068 1.5083 1.0993 1.1003 1.5262 1.109 1.1131 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 1 1 1 6 6 20 7 7 7 10 10 22 9 9 9 12 12 24 1 1 1 13 13 26 10 10 10 13 13 28 4 4 11 1 1 1 1 1 1 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 3 8 11 8 11 11 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 11 12 12 119.9317 107.6248 105.1859 110.3305 105.6769 107.3476 115.8794 108.2898 107.721 111.0071 108.33 105.0171 115.6707 109.3538 109.4815 109.2572 105.9882 106.6883 112.3402 108.4647 111.5088 109.4191 108.9789 105.9114 110.7121 99.7946 103.9401 114.4794 115.2204 111.0513 116.1548 108.7738 109.4002 109.456 106.6302 105.9422 116.7352 107.7563 108.9117 108.4913 107.6987 106.8362 111.4897 100.5802 100.1703 112.5781 116.0232 114.0988 114.5336 112.7379 109.5071 109.1372 105.5759 104.6452 118.9528 122.8618 118.1851 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 8 8 8 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 7 7 7 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 26 26 27 27 10 10 28 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 6 20 21 6 20 21 6 20 21 13 26 27 13 26 27 13 26 27 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 20 21 1 20 21 1 20 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 13 28 29 13 28 29 13 28 29 4 12 4 12 4 12 4 11 4 11 4 135.7147 14.7289 -100.0065 3.1801 -117.8056 127.4589 -111.5054 127.5089 12.7734 146.1973 26.6394 -90.4585 -85.9833 154.4588 37.3609 31.7738 -87.7841 155.118 67.8985 -168.2759 -51.7178 -57.5512 66.2745 -177.1675 -170.6366 -46.811 69.7471 -161.515 77.4083 -38.8395 -37.4641 -158.5408 85.2114 77.346 -43.7307 -159.9785 66.9132 178.7512 -50.6536 -56.9629 54.8751 -174.5297 -171.5782 -59.7402 70.855 94.4778 -29.499 -144.7934 -144.9949 91.0283 -24.2661 -29.6137 -153.5906 91.115 -56.1239 -178.413 66.044 67.4998 -54.7893 -170.3323 -178.3249 59.386 -56.157 86.9956 -38.597 -154.656 -151.0988 83.3086 -32.7504 -35.8026 -161.3952 82.5458 -86.0475 94.135 26.1262 -153.6913 160.1618 -19.6556 13.8147 -166.3755 141.268 -38.9222 -106.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.15949999999992 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449273 0.000000 1.453079 2.497328 0.000000 3.486692 4.500342 4.231808 0.000000 3.286768 4.587219 2.946821 3.983047 0.000000 2.749830 3.731593 2.911806 4.143847 1.533835 0.000000 4.088608 5.445349 4.028470 3.333022 1.533471 2.573074 0.000000 1.756999 2.596778 2.664225 3.270820 2.580654 1.530238 3.201266 0.000000 4.812445 6.251778 4.485210 3.620961 2.546081 3.894077 1.537147 4.387618 0.000000 4.650506 6.037330 4.480584 2.815371 3.475952 4.594941 2.576127 4.595340 1.535521 0.000000 1.779683 2.598734 2.584543 2.352927 4.045039 3.937201 4.266672 2.806589 4.602533 3.890026 0.000000 3.475085 4.792175 3.317897 2.406593 3.400294 4.243841 3.089797 3.919482 2.574973 1.534169 2.558454 0.000000 2.748451 3.896877 3.246711 1.211988 3.573576 3.877450 3.285841 3.064541 3.399163 2.525236 1.505660 1.506935 0.000000 2.868215 4.234687 2.153204 3.942663 1.114634 2.180263 2.189593 2.821268 2.625174 3.220524 3.539448 2.795783 3.216810 0.000000 4.196229 5.416776 3.623370 5.053428 1.108969 2.160574 2.169224 3.508150 2.961781 4.169307 5.090807 4.268403 4.635342 1.752576 0.000000 2.949795 3.683963 2.844267 5.095796 2.163099 1.111572 3.505625 2.172564 4.695414 5.434167 4.465359 4.944503 4.671817 2.539982 2.395689 0.000000 3.706678 4.545272 4.017061 4.581442 2.171317 1.110544 2.781842 2.157205 4.275285 5.129232 4.783003 5.025840 4.579226 3.096923 2.540165 1.769465 0.000000 4.997837 6.279597 4.973397 4.158165 2.169414 2.993329 1.106977 3.847064 2.174476 3.419417 5.287630 4.154840 4.302828 3.068105 2.384194 3.880689 2.797019 0.000000 3.793579 5.063625 4.113176 2.427171 2.189679 2.677245 1.108777 2.782947 2.179077 2.614592 3.729558 2.963428 2.687109 2.745740 3.069827 3.754290 2.823029 1.755698 0.000000 2.379197 2.600599 3.449324 4.024438 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AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632427 0.000000 1.637283 2.830678 0.000000 3.562530 4.582005 4.563663 0.000000 3.429906 4.944924 3.213261 3.910640 0.000000 2.899322 4.092274 3.094858 4.164234 1.548746 0.000000 4.320113 5.814479 4.442566 3.346181 1.551809 2.627690 0.000000 1.982994 2.925296 2.978089 3.346985 2.603751 1.527046 3.276550 0.000000 5.080741 6.661080 4.967418 3.643010 2.582979 3.971998 1.557612 4.525170 0.000000 4.943386 6.434938 5.009165 2.892734 3.513688 4.719761 2.641782 4.816868 1.554895 0.000000 2.024491 2.914583 2.927557 2.394499 4.140897 4.192178 4.435736 3.228754 4.704973 3.961685 0.000000 3.814294 5.235462 3.892735 2.456925 3.491062 4.448233 3.216244 4.249854 2.642313 1.548483 2.603547 0.000000 2.934374 4.141708 3.641640 1.267842 3.582782 4.016444 3.386846 3.327717 3.458039 2.586420 1.508253 1.526172 0.000000 2.939166 4.546952 2.427062 3.768180 1.103975 2.165759 2.203441 2.825184 2.688939 3.236770 3.486635 2.831656 3.096707 0.000000 4.300604 5.776445 3.759426 4.979620 1.107501 2.160868 2.171555 3.515888 2.954344 4.151590 5.142301 4.291948 4.609471 1.754684 0.000000 3.023718 4.048668 2.836217 5.079360 2.180903 1.105742 3.551234 2.160628 4.757851 5.525152 4.662542 5.107241 4.753953 2.534197 2.401590 0.000000 3.863464 4.880216 4.193780 4.651915 2.186767 1.111409 2.824460 2.121800 4.334350 5.254486 5.085037 5.233922 4.762751 3.086189 2.556817 1.778681 0.000000 5.206140 6.627678 5.321047 4.227727 2.173681 3.009564 1.107991 3.873464 2.191206 3.499774 5.484535 4.284703 4.438776 3.076645 2.383301 3.890970 2.804304 0.000000 4.065170 5.420535 4.587148 2.479704 2.211449 2.775159 1.106184 2.902789 2.184150 2.697780 3.976838 3.130180 2.863658 2.735230 3.084428 3.839678 2.916266 1.767288 0.000000 2.426973 2.726282 3.549039 4.146241 3.577796 2.222815 4.281312 1.102010 5.599719 5.892658 3.894173 5.281957 4.229572 3.840967 4.366951 2.530939 2.512105 4.741138 3.857329 0.000000 2.489708 3.415293 3.665269 2.437128 2.879716 2.231445 3.004453 1.101710 4.180674 4.289981 2.996904 3.852843 2.760575 3.133834 3.917027 3.119222 2.595853 3.640225 2.293660 1.816702 0.000000 5.257539 6.886082 4.788229 4.465578 2.610018 4.148046 2.184188 4.918049 1.109863 2.190687 5.058189 2.961519 4.013848 2.519552 2.645756 4.714837 4.621461 2.729190 3.056307 5.993288 4.797391 0.000000 6.122933 7.675907 6.060856 4.314321 3.454055 4.781884 2.190845 5.387034 1.107834 2.151968 5.690005 3.545636 4.344163 3.735542 3.659399 5.607571 4.941029 2.335652 2.729737 6.421099 4.953122 1.770458 0.000000 5.848482 7.341815 5.737661 3.860087 4.382277 5.701211 3.558861 5.876494 2.166422 1.107116 4.749909 2.170474 3.464122 4.018725 4.853619 6.434741 6.250815 4.301170 3.751832 6.960542 5.387428 2.460088 2.445573 0.000000 5.285629 6.651182 5.657829 2.475361 4.071774 5.070491 2.936559 4.962800 2.181346 1.106802 4.147213 2.159833 2.647356 3.972831 4.817458 6.001456 5.464123 3.667831 2.616462 5.970627 4.219578 3.092773 2.441525 1.777789 0.000000 2.474708 2.765815 3.721378 2.590603 4.964711 4.773579 5.168138 3.539913 5.555955 4.760354 1.099263 3.509469 2.180901 4.443906 6.011646 5.267654 5.555342 6.154099 4.526732 3.960969 3.187479 6.026378 6.473033 5.570508 4.732545 0.000000 2.469012 3.268903 2.833006 3.325197 4.622258 4.824192 5.063476 4.046171 5.110117 4.287255 1.100348 2.763370 2.223025 3.761754 5.503901 5.123395 5.817434 6.150500 4.783266 4.703991 3.987019 5.266936 6.134432 4.883387 4.659401 1.845780 0.000000 3.485156 4.991971 3.126668 3.258426 3.112312 4.129862 3.299968 4.144383 2.814038 2.226059 2.732922 1.109045 2.160775 2.203616 3.769254 4.582748 5.042672 4.369086 3.493115 5.175005 4.038676 2.737475 3.846201 2.705412 3.091147 3.797540 2.631106 0.000000 4.479215 5.742210 4.532956 3.042455 4.578426 5.507936 4.297714 5.194980 3.539117 2.188114 2.919858 1.113081 2.116702 3.835641 5.336007 6.112675 6.324302 5.342147 4.169402 6.173398 4.771061 3.777729 4.311051 2.347135 2.649153 3.711495 2.794004 1.758736 0.000000 1.0021019 0.5480625 0.4434723 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32198 LenC2= 6216 LenP2D= 20723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -974.635693139863 -974.831489969904 -0.195796830041 -975.067821344054 -0.236331374150 -974.161261668300 0.906559675754 -975.139196231705 -0.977934563405 -975.217541677964 -0.078345446259 -975.221508785280 -0.003967107316 -975.221752977468 -0.000244192188 -975.221814977534 -0.000062000066 -975.221818336068 -0.000003358535 -975.221674150489 0.000144185580 -975.221674507193 -0.000000356705 -975.221674427320 0.000000079873 -975.221674544300 -0.000000116980 -975.221674552018 -0.000000007718 -975.221674552410 -0.000000000392 -975.221674552459 -0.000000000049 -975.221674552495 -0.000000000036 -975.221674552483 0.000000000013 -975.221674552 19 9.731927302122e+02 -4.403725235997e+03 1.399740751872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25683427e+00 2.77070402e-02 -5.08742370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057602104 -0.030061036 -0.093461276 -0.189923701 -0.028228394 -0.005027843 0.074209324 0.065490968 0.157810553 0.015470744 -0.006531139 -0.073568742 0.002521694 0.001945128 0.011111432 -0.003445433 0.014399984 0.008853347 0.000687879 0.004160296 -0.007588953 0.016988478 0.042546212 -0.072828109 0.012025635 0.001587804 -0.002933777 0.012892504 -0.007742536 -0.000497751 0.013038138 -0.073379308 -0.010181054 0.008090141 0.006816937 0.009352660 -0.010690246 -0.001495254 0.063334170 -0.000740932 0.005927850 -0.007602670 0.000056319 0.000228728 -0.001976600 0.000553898 -0.002238389 -0.001537034 -0.000739590 -0.003307772 -0.000343374 -0.000583171 0.001416392 0.000048259 0.002633020 0.000817217 0.001235155 -0.001038309 -0.006326205 0.012251340 -0.003090752 -0.003288610 0.011006158 -0.001649089 0.000955515 0.000816943 0.000410223 -0.002059477 0.000458947 0.000128251 0.001001314 0.000387389 -0.001689208 0.001463149 0.003358177 0.000964400 0.013030556 -0.001477776 -0.000620790 0.012601840 0.003824664 -0.001072735 -0.007805083 -0.003432700 -0.002988798 -0.001926687 -0.001391532 0.189923701 0.035467912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.313201639483 -975.313255033933 -0.000053394450 -975.313238115075 0.000016918858 -975.313257385104 -0.000019270029 -975.313291248960 -0.000033863857 -975.313290342219 0.000000906741 -975.313291617075 -0.000001274856 -975.313291598041 0.000000019035 -975.313291670235 -0.000000072195 -975.313291676745 -0.000000006510 -975.313291677237 -0.000000000491 -975.313291677377 -0.000000000141 -975.313291677382 -0.000000000005 -975.313291677 13 9.714167321420e+02 -4.297854474126e+03 1.348385393406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.286448 -18.783604 -18.766401 -18.765576 -10.018868 -9.961209 -9.957975 -9.925484 -9.924678 -9.905988 -9.901679 -9.901136 -9.897179 -7.878777 -5.898857 -5.896768 -5.895579 -0.978474 -0.965124 -0.877002 -0.758980 -0.740780 -0.727565 -0.684669 -0.662907 -0.604976 -0.589217 -0.536118 -0.525151 -0.496436 -0.465586 -0.454387 -0.441935 -0.432694 -0.427733 -0.419953 -0.404721 -0.391232 -0.383952 -0.379048 -0.367883 -0.366697 -0.351058 -0.343673 -0.333239 -0.320443 -0.310713 -0.288962 -0.283649 -0.278679 -0.250072 -0.242879 -0.238649 -0.236712 -0.226658 -0.129007 -0.065982 -0.037620 -0.017946 0.000669 0.071600 0.073367 0.082332 0.085135 0.098972 0.111291 0.114143 0.122341 0.128047 0.131431 0.134410 0.140202 0.155384 0.160299 0.162603 0.166961 0.175999 0.181930 0.195228 0.196173 0.209061 0.225733 0.232808 0.252356 0.256870 0.263290 0.272205 0.276723 0.285669 0.294167 0.303985 0.318898 0.321261 0.330696 0.337909 0.349620 0.383366 0.390228 0.396228 0.407803 0.411092 0.423394 0.438172 0.449814 0.468997 0.477642 0.483799 0.509356 0.532974 0.538609 0.569395 0.588526 0.600955 0.632034 0.636907 0.654168 0.673813 0.691832 0.739403 0.766665 0.781371 0.791855 0.799656 0.802065 0.848483 0.864905 0.882893 0.911691 0.938512 0.952474 0.974016 0.982262 0.989021 1.023455 1.046741 1.075510 1.081403 1.108039 1.119641 1.127673 1.134638 1.149120 1.175900 1.205234 1.250054 1.286894 1.298191 1.335059 1.381921 1.428085 1.433576 1.533230 1.682616 5.096087 5.131736 5.149432 7.307101 22.387862 22.471475 22.523104 22.574787 22.597061 22.620759 22.644832 22.669942 22.678482 41.401726 41.436198 41.528693 191.532351 121.098035 29.116787 29.119384 29.119394 15.956931 15.955167 15.953278 15.955959 15.957884 15.958504 15.957722 15.958806 15.958183 18.405276 17.467349 17.473623 17.475596 2.604341 2.620368 2.853483 1.482489 1.466095 1.607174 1.424979 1.761597 1.754289 1.899490 1.621110 1.318923 1.530807 1.199340 1.171495 1.232347 1.344439 1.200469 1.573482 1.763766 1.370707 1.928080 1.563513 1.248586 1.490689 1.328630 1.655566 1.298013 1.252060 1.227534 1.190509 1.355283 1.291407 2.161885 2.276742 2.193077 2.281147 2.276578 2.453436 2.771249 2.301127 2.607346 2.578377 1.244604 1.089215 1.177678 1.261322 1.141164 1.409559 1.123980 1.259510 1.148137 1.111301 1.390506 1.368962 1.351237 1.383177 1.293751 1.457060 1.264698 1.307931 1.267711 1.279724 1.339165 1.421823 1.309057 1.495591 1.255469 1.262912 1.556952 1.427186 1.422671 1.412017 1.593667 1.554399 1.623175 1.756777 1.648392 1.989393 1.656929 2.158444 2.443428 2.202117 2.327513 2.413197 2.136763 2.397710 2.582526 2.370447 2.238135 2.458051 2.259776 2.129780 1.758159 1.927065 2.349684 2.273115 2.313481 2.238303 2.565897 2.374922 2.747549 2.605918 2.553502 2.772951 2.539484 2.570147 2.680803 2.783147 2.883755 3.047687 3.007204 2.986930 2.911425 3.161880 3.058061 3.064244 2.792405 2.689631 2.818344 2.717684 2.698717 2.711730 2.841109 2.719156 2.820386 2.748062 3.155622 3.026686 2.999621 3.241548 3.272815 3.162383 3.218385 4.476586 5.208528 13.876351 13.826933 13.854080 29.694432 57.416179 57.417176 57.413616 57.402827 57.390246 57.396489 57.378563 57.377608 57.379861 105.858282 105.854903 105.843337 495.277719 9.714167321420D+02 PT2373.100S 2018-04-25T03:33:03.000+02:00 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 S O O O 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 1.160874 -0.583017 -0.586364 -0.172418 -0.426164 -0.390239 -0.407501 -0.721412 -0.413687 -0.413533 -0.770941 -0.512132 0.230310 0.258522 0.220289 0.245891 0.215556 0.218749 0.219745 0.325911 0.301248 0.211850 0.207091 0.204579 0.241268 0.307490 0.306283 0.267674 0.254077 0.00000 -9.96121 -9.95798 -9.92548 -9.92468 -9.90599 -9.90168 -9.90114 -9.89718 -7.87878 -5.89886 -5.89677 -5.89558 -0.97847 -0.96512 -0.87700 -0.75898 -0.74078 -0.72757 -0.68467 -0.66291 -0.60498 -0.58922 -0.53612 -0.52515 -0.49644 -0.46559 -0.45439 -0.44193 -0.43269 -0.42773 -0.41995 -0.40472 -0.39123 -0.38395 -0.37905 -0.36788 -0.36670 -0.35106 -0.34367 -0.33324 -0.32044 -0.31071 -0.28896 -0.28365 -0.27868 -0.25007 -0.24288 -0.23865 -0.23671 -0.22666 -0.12901 -0.06598 -0.03762 -0.01795 0.00067 0.07160 0.07337 0.08233 0.08514 0.09897 0.11129 0.11414 0.12234 0.12805 0.13143 0.13441 0.14020 0.15538 0.16030 0.16260 0.16696 0.17600 0.18193 0.19523 0.19617 0.20906 0.22573 0.23281 0.25236 0.25687 0.26329 0.27221 0.27672 0.28567 0.29417 0.30398 0.31890 0.32126 0.33070 0.33791 0.34962 0.38337 0.39023 0.39623 0.40780 0.41109 0.42339 0.43817 0.44981 0.46900 0.47764 0.48380 0.50936 0.53297 0.53861 0.56940 0.58853 0.60096 0.63203 0.63691 0.65417 0.67381 0.69183 0.73940 0.76667 0.78137 0.79186 0.79966 0.80207 0.84848 0.86490 0.88289 0.91169 0.93851 0.95247 0.97402 0.98226 0.98902 1.02346 1.04674 1.07551 1.08140 1.10804 1.11964 1.12767 1.13464 1.14912 1.17590 1.20523 1.25005 1.28689 1.29819 1.33506 1.38192 1.42808 1.43358 1.53323 1.68262 5.09609 5.13174 5.14943 7.30710 22.38786 22.47147 22.52310 22.57479 22.59706 22.62076 22.64483 22.66994 22.67848 41.40173 41.43620 41.52869 191.53235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.28645 -18.78360 -18.76640 -18.76558 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74107 1.22733 0.97811 1.00567 1.14427 0.59896 1.79629 1.79734 1.79689 0.20898 0.21012 0.20913 0.69216 0.69361 0.69778 0.36196 0.52213 0.39662 1.13288 0.85891 0.97871 1.02361 0.84369 1.19726 1.21396 0.29717 0.49794 0.50375 1.13286 0.85895 0.97626 1.02614 1.18659 1.16425 0.90900 0.48764 0.46914 0.33617 1.13255 0.85912 0.97531 0.88312 1.33632 0.96106 1.06342 0.44615 0.35451 0.21424 1.17429 0.81422 0.72220 0.63985 0.84653 0.92368 0.88905 0.05621 0.19846 0.14674 1.17428 0.81426 0.72473 0.62914 0.88586 0.85943 0.91942 0.06686 0.11408 0.18312 1.17429 0.81425 0.72173 0.63259 0.86576 0.91029 0.88114 0.09414 0.15560 0.15471 1.17445 0.81398 0.73224 0.77714 0.95110 0.85542 0.79316 0.22495 0.14359 0.15159 1.17432 0.81425 0.72421 0.63474 0.89036 0.85147 0.90346 0.14802 0.07950 0.17180 1.17429 0.81427 0.72302 0.63351 0.86367 0.86734 0.92437 0.12632 0.09632 0.17620 1.17442 0.81394 0.72937 0.81763 0.87841 0.77573 0.97037 0.11027 0.16226 0.26499 1.17426 0.81417 0.72536 0.66801 0.87259 0.91312 0.89514 0.08174 0.18828 0.17569 1.17468 0.81390 0.79386 0.34479 0.91233 0.66747 0.86167 -0.00987 0.18018 -0.02301 0.51396 0.24570 0.51428 0.26785 0.50840 0.24058 0.50615 0.27583 0.51560 0.27693 0.51423 0.25668 0.50492 0.18795 0.50462 0.19233 0.51412 0.28276 0.51500 0.28065 0.51431 0.28405 0.50928 0.25326 0.49979 0.19285 0.50339 0.20495 0.50598 0.24240 0.50345 0.25090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O C C C C C C C C C H H H H H H H H H H H H H H H H 0.921575 -0.547874 -0.547000 -0.225822 -0.411242 -0.371166 -0.404498 -0.617620 -0.392118 -0.399325 -0.697393 -0.508365 0.283997 0.240339 0.217876 0.251022 0.218022 0.207476 0.229090 0.307132 0.303045 0.203116 0.204345 0.201639 0.237460 0.307366 0.291660 0.251616 0.245649 0.00000 1.62107776e+00 1.65013446e-01 -4.00467831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1204 0.4194 -1.0179 4.2649 -100.7870 -79.2940 -94.9481 -1.4662 9.3316 -9.1975 -9.1106 12.3824 -3.2717 -1.4662 9.3316 -9.1975 89.1094 -23.7809 -55.5156 -2.0067 -0.0631 -29.2613 11.0842 -9.7928 -8.3001 1.6758 -2314.2863 -1024.5012 -531.4988 -54.2330 125.1252 -3.6210 12.1878 117.2394 4.0289 -505.3704 -437.4060 -259.8131 -3.0847 37.8762 8.9179 0 -975.3132917 8.001E-9 8.812E-5 -6.7735428,9.2059898,-2.432447,-1.0900647,6.9378379,-6.8381298 C01 [X(C9H16O3S1)] 1.6210778 0.1650134 -0.4004678 @ 0.000489677 -0.000127312 -0.000288987 -0.000350797 -0.000079903 -0.000109060 0.000049978 0.000145204 0.000238293 0.000009866 0.000037356 -0.000017933 -0.000020757 -0.000044084 -0.000018861 0.000003094 0.000088723 0.000021169 0.000006223 0.000065217 -0.000035470 -0.000068943 -0.000117033 0.000123298 -0.000032183 0.000023703 -0.000033241 0.000080501 0.000026958 -0.000018906 -0.000015047 0.000113457 0.000000928 -0.000042094 -0.000086231 0.000030542 -0.000020184 -0.000015471 -0.000034409 0.000017975 0.000002464 -0.000015813 -0.000004552 0.000006451 0.000012880 0.000002209 -0.000008340 -0.000013675 0.000009325 -0.000027758 0.000001810 -0.000004044 0.000005535 0.000006275 0.000029585 0.000003773 -0.000000131 0.000010750 -0.000040747 0.000017660 -0.000026495 0.000019749 -0.000036858 0.000015829 0.000028772 0.000031466 -0.000003459 -0.000019601 0.000016566 -0.000022722 -0.000020940 0.000048974 0.000005773 -0.000012634 0.000029354 -0.000029247 -0.000005853 0.000067109 -0.000073897 0.000005374 -0.000006188 0.000002895 0.000007909 -0.000019638 -0.000019258 0.000025261 0.000002844 188.15949999999992 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282241 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.15949999999992 0 1 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31620.inp" -scrdir="/scratch/" chk=000282241-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 000282241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000803 0.000135 0.013263 0.004098 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.353375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.7391104894 170 388 170 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.15949999999992 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632427 0.000000 1.637283 2.830678 0.000000 3.562530 4.582005 4.563663 0.000000 3.429906 4.944924 3.213261 3.910639 0.000000 2.899322 4.092274 3.094857 4.164234 1.548747 0.000000 4.320113 5.814480 4.442566 3.346180 1.551809 2.627690 0.000000 1.982995 2.925296 2.978089 3.346985 2.603752 1.527046 3.276550 0.000000 5.080741 6.661080 4.967418 3.643010 2.582979 3.971998 1.557611 4.525170 0.000000 4.943386 6.434938 5.009164 2.892734 3.513687 4.719760 2.641781 4.816867 1.554894 0.000000 2.024490 2.914583 2.927556 2.394499 4.140896 4.192177 4.435736 3.228753 4.704973 3.961685 0.000000 3.814293 5.235462 3.892734 2.456925 3.491061 4.448232 3.216243 4.249854 2.642312 1.548483 2.603546 0.000000 2.934374 4.141709 3.641640 1.267842 3.582781 4.016444 3.386846 3.327717 3.458038 2.586419 1.508253 1.526171 0.000000 2.939166 4.546952 2.427062 3.768181 1.103975 2.165758 2.203442 2.825184 2.688939 3.236771 3.486634 2.831656 3.096707 0.000000 4.300604 5.776445 3.759426 4.979620 1.107501 2.160868 2.171555 3.515888 2.954344 4.151590 5.142300 4.291948 4.609472 1.754684 0.000000 3.023717 4.048667 2.836216 5.079360 2.180904 1.105742 3.551235 2.160628 4.757852 5.525152 4.662542 5.107241 4.753954 2.534197 2.401590 0.000000 3.863464 4.880216 4.193780 4.651914 2.186767 1.111409 2.824460 2.121800 4.334349 5.254485 5.085037 5.233921 4.762751 3.086189 2.556817 1.778682 0.000000 5.206139 6.627678 5.321046 4.227727 2.173680 3.009564 1.107991 3.873464 2.191206 3.499774 5.484534 4.284703 4.438776 3.076645 2.383301 3.890970 2.804303 0.000000 4.065169 5.420535 4.587147 2.479704 2.211448 2.775159 1.106183 2.902788 2.184149 2.697779 3.976838 3.130179 2.863658 2.735230 3.084428 3.839679 2.916265 1.767288 0.000000 2.426973 2.726282 3.549038 4.146241 3.577796 2.222815 4.281312 1.102010 5.599719 5.892658 3.894173 5.281956 4.229572 3.840967 4.366951 2.530939 2.512105 4.741138 3.857330 0.000000 2.489708 3.415293 3.665269 2.437128 2.879716 2.231446 3.004453 1.101710 4.180674 4.289981 2.996903 3.852843 2.760575 3.133834 3.917027 3.119222 2.595853 3.640225 2.293661 1.816703 0.000000 5.257539 6.886082 4.788229 4.465579 2.610017 4.148046 2.184188 4.918049 1.109864 2.190688 5.058189 2.961520 4.013849 2.519553 2.645756 4.714838 4.621461 2.729191 3.056307 5.993289 4.797391 0.000000 6.122932 7.675907 6.060855 4.314321 3.454054 4.781883 2.190844 5.387034 1.107834 2.151968 5.690004 3.545636 4.344163 3.735542 3.659398 5.607571 4.941028 2.335652 2.729737 6.421099 4.953122 1.770458 0.000000 5.848482 7.341815 5.737661 3.860087 4.382276 5.701211 3.558861 5.876494 2.166422 1.107117 4.749908 2.170474 3.464121 4.018725 4.853619 6.434741 6.250815 4.301171 3.751831 6.960542 5.387427 2.460088 2.445573 0.000000 5.285629 6.651182 5.657829 2.475361 4.071773 5.070491 2.936558 4.962800 2.181345 1.106801 4.147213 2.159833 2.647356 3.972831 4.817458 6.001456 5.464122 3.667831 2.616461 5.970627 4.219578 3.092773 2.441525 1.777789 0.000000 2.474708 2.765815 3.721378 2.590603 4.964711 4.773579 5.168138 3.539913 5.555955 4.760354 1.099263 3.509469 2.180902 4.443907 6.011646 5.267653 5.555342 6.154100 4.526732 3.960969 3.187479 6.026379 6.473033 5.570508 4.732545 0.000000 2.469011 3.268903 2.833006 3.325196 4.622257 4.824192 5.063476 4.046170 5.110117 4.287255 1.100347 2.763369 2.223025 3.761753 5.503901 5.123394 5.817433 6.150499 4.783265 4.703991 3.987018 5.266936 6.134431 4.883387 4.659401 1.845780 0.000000 3.485155 4.991971 3.126668 3.258426 3.112312 4.129861 3.299967 4.144383 2.814037 2.226058 2.732922 1.109045 2.160775 2.203616 3.769253 4.582748 5.042672 4.369085 3.493114 5.175005 4.038676 2.737475 3.846201 2.705412 3.091147 3.797540 2.631106 0.000000 4.479214 5.742210 4.532955 3.042455 4.578425 5.507936 4.297714 5.194980 3.539117 2.188115 2.919858 1.113082 2.116702 3.835641 5.336007 6.112675 6.324302 5.342147 4.169402 6.173398 4.771061 3.777730 4.311052 2.347136 2.649153 3.711495 2.794004 1.758736 0.000000 C9H16O3S 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 0 188.15949999999992 AuxInfo=1/0/N:7,9,5,10,6,12,8,11,13,4,2,3,1/E:(11,12)/CRV:9.3,10.1,11.1,12.1/rA:29SO1O1O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s7;s9;s1;s10;s4s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0021020 0.5480625 0.4434723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32198 LenC2= 6216 LenP2D= 20723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -974.670970945966 -974.820414654828 -0.149443708862 -974.823734322229 -0.003319667401 -973.116812380867 1.706921941362 -974.974856338198 -1.858043957331 -974.528532474689 0.446323863509 -975.222561717896 -0.694029243207 -975.142769985115 0.079791732781 -975.277033795150 -0.134263810035 -975.310602928138 -0.033569132988 -975.312963000567 -0.002360072429 -975.313050728690 -0.000087728123 -975.313059601702 -0.000008873012 -975.313309103969 -0.000249502267 -975.313307836350 0.000001267618 -975.313309348233 -0.000001511883 -975.313309350767 -0.000000002534 -975.313309517199 -0.000000166432 -975.313309526201 -0.000000009002 -975.313309526757 -0.000000000556 -975.313309526882 -0.000000000125 -975.313309526893 -0.000000000011 -975.313309526907 -0.000000000014 -975.313309527 23 9.714166189921e+02 -4.297854468603e+03 1.348385429595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148922. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 3.23D+02 9.07D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 2.77D+02 4.08D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 8.21D-01 1.63D-01. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 3.05D-04 1.22D-03. 46 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 1.92D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 2.54D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.11D-09 XBig12= 6.24D-16 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 401 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.561 -3.765 130.842 1.561 -2.205 111.743 298.446 -13.615 237.036 -4.835 16.964 279.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.800S 2018-04-25T03:39:39.000+02:00 -88.28645 -18.78362 -18.76641 -18.76558 -10.01889 -9.96121 -9.95797 -9.92549 -9.92468 -9.90598 -9.90168 -9.90112 -9.89717 -7.87878 -5.89886 -5.89677 -5.89558 -0.97848 -0.96513 -0.87700 -0.75898 -0.74078 -0.72756 -0.68467 -0.66290 -0.60498 -0.58921 -0.53612 -0.52515 -0.49644 -0.46559 -0.45439 -0.44194 -0.43270 -0.42774 -0.41995 -0.40472 -0.39123 -0.38395 -0.37905 -0.36788 -0.36669 -0.35106 -0.34368 -0.33324 -0.32044 -0.31071 -0.28896 -0.28364 -0.27867 -0.25007 -0.24288 -0.23865 -0.23672 -0.22666 -0.12901 -0.06599 -0.03761 -0.01795 0.00066 0.07159 0.07336 0.08233 0.08513 0.09897 0.11129 0.11414 0.12234 0.12805 0.13142 0.13441 0.14020 0.15538 0.16030 0.16261 0.16696 0.17600 0.18193 0.19523 0.19618 0.20906 0.22573 0.23280 0.25236 0.25687 0.26329 0.27221 0.27670 0.28567 0.29415 0.30397 0.31890 0.32126 0.33069 0.33787 0.34961 0.38337 0.39022 0.39622 0.40778 0.41108 0.42340 0.43815 0.44982 0.46900 0.47765 0.48380 0.50935 0.53296 0.53861 0.56938 0.58850 0.60095 0.63203 0.63689 0.65414 0.67381 0.69180 0.73939 0.76669 0.78136 0.79185 0.79963 0.80206 0.84849 0.86490 0.88289 0.91169 0.93851 0.95248 0.97401 0.98227 0.98903 1.02346 1.04674 1.07550 1.08140 1.10804 1.11964 1.12768 1.13464 1.14913 1.17591 1.20523 1.25006 1.28690 1.29820 1.33507 1.38193 1.42809 1.43358 1.53324 1.68259 5.09610 5.13172 5.14942 7.30710 22.38785 22.47147 22.52311 22.57479 22.59706 22.62076 22.64483 22.66995 22.67849 41.40172 41.43619 41.52868 191.53235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O C C C C C C C C C H H H H H H H H H H H H H H H H 0.921624 -0.547872 -0.546980 -0.225717 -0.411381 -0.371045 -0.404390 -0.617800 -0.392126 -0.399183 -0.697351 -0.508354 0.283705 0.240380 0.217886 0.251007 0.217994 0.207441 0.229111 0.307156 0.303097 0.203103 0.204333 0.201595 0.237456 0.307326 0.291641 0.251646 0.245697 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 O O O C C C C C C C C C 0.921624 -0.547872 -0.546980 -0.225717 0.046886 0.097955 0.032163 -0.007547 0.015310 0.039868 -0.098384 -0.011011 0.283705 0.00000 1.65789988e+00 1.57322659e-01 -2.04170666e-01 1.52561167e+02 -3.76536668e+00 1.30841522e+02 1.56055712e+00 -2.20497615e+00 1.11743098e+02 -7.2366 -0.0020 -0.0013 0.0012 7.1624 10.6678 42.1485 91.2876 106.2530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9156 91.2689 106.1507 136.2055 164.1976 173.6193 181.5164 224.3470 235.6621 239.4144 254.5550 287.9707 302.2747 314.3937 336.9534 388.3187 412.8343 451.1673 472.7599 510.9325 576.5920 579.5545 731.6458 749.0157 758.2068 793.8599 824.7395 848.8713 865.6128 896.2205 902.7442 920.4900 934.3741 989.0422 1002.2273 1044.8484 1059.1252 1069.4983 1094.7789 1118.3237 1128.0024 1147.9522 1160.3151 1181.8972 1186.6537 1209.9011 1244.6339 1259.2751 1266.1390 1298.3761 1314.0816 1334.7755 1349.5469 1351.5836 1361.0729 1363.5433 1409.7323 1427.5303 1433.2738 1438.7622 1459.2303 1471.2196 1486.8461 1498.5113 1583.7839 2948.5397 2965.3390 2966.4386 2981.8881 2990.2964 2997.5944 3007.6560 3025.0653 3036.8899 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