Gaussian 09 GINC-KIMIK2022 CBGUSER 000220241 EM64L-G09RevD.01 6-Dec-2017 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 248.23459999999983 0 1 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18782.inp" -scrdir="/scratch/" chk=000220241.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 000220241 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 3 4 7 9 5 6 8 10 8 17 18 19 20 11 12 21 22 23 14 24 15 25 14 15 16 26 27 28 29 30 1.4528 1.4578 1.7795 1.7264 1.4539 1.4491 1.7733 1.7516 1.5158 1.112 1.1173 1.1175 1.113 1.3993 1.3993 1.1026 1.0967 1.0985 1.3943 1.0959 1.3944 1.0966 1.4065 1.4063 1.4913 1.0885 1.0885 1.0993 1.1018 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 8 8 17 2 2 2 7 7 19 1 1 11 2 2 2 21 21 22 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 13 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 7 9 7 9 9 6 8 10 8 10 10 8 17 18 17 18 18 7 19 20 19 20 20 11 12 12 21 22 23 22 23 23 14 24 24 15 25 25 15 16 16 13 26 26 13 27 27 28 29 30 29 30 30 118.9347 107.7607 109.0356 107.1372 109.2976 103.5673 118.7127 108.1938 108.4481 108.4309 108.482 103.5249 109.1019 111.0169 111.3125 110.5631 110.7605 104.0264 109.3194 111.7151 111.1565 110.2788 110.1806 104.1066 120.2135 120.0183 119.7459 111.8955 114.2167 113.5346 104.6993 104.7712 106.903 120.3069 120.0519 119.6388 120.3146 119.9702 119.7123 119.5073 120.2433 120.2471 120.0577 119.8938 120.0477 120.0498 119.8927 120.0563 112.5782 110.6606 112.593 106.9139 106.8457 106.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 9 3 3 4 4 7 7 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 1 1 1 17 17 17 18 18 18 1 1 12 12 1 1 11 11 9 9 24 24 9 9 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 8 17 18 8 17 18 8 17 18 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 28 29 30 28 29 30 86.8779 -35.2122 -150.5905 -42.2014 -164.2914 80.3303 -157.6795 80.2304 -35.1479 -158.377 19.8972 -26.8422 151.432 87.0903 -94.6354 -41.1592 81.1807 -163.0066 88.8246 -148.8355 -33.0229 -156.0983 -33.7584 82.0543 74.7221 -166.5517 -43.6213 -55.48 63.2462 -173.8234 -170.5207 -51.7945 71.136 165.0471 41.8508 -72.5195 -72.5895 164.2141 49.8439 42.1848 -81.0116 164.6182 179.8017 0.3771 1.5227 -177.9018 -179.8182 -0.4384 -1.5359 177.844 -0.6758 179.6415 178.7511 -0.9315 0.7019 -179.6978 -178.6796 0.9208 -0.1627 179.5195 179.2827 -1.0352 0.1497 -179.45 -179.2956 1.1047 150.4767 -89.9501 29.6152 -30.0821 89.4911 -150.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7570 LenP2D= 23661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00402 0.00850 0.00911 0.01106 0.01350 0.01562 0.01849 0.02035 0.02076 0.02092 0.02122 0.02129 0.02183 0.02242 0.04563 0.04833 0.05176 0.06091 0.06728 0.06914 0.07112 0.07166 0.07322 0.07854 0.07951 0.08259 0.09509 0.09585 0.11462 0.12192 0.12365 0.13003 0.14797 0.15869 0.15956 0.15996 0.16000 0.16002 0.16006 0.16049 0.16116 0.16167 0.17145 0.18290 0.18500 0.21704 0.22043 0.22953 0.23764 0.24396 0.24773 0.25067 0.26490 0.28472 0.31280 0.31631 0.31849 0.32390 0.32554 0.33264 0.33443 0.33499 0.33735 0.33768 0.33841 0.33976 0.34072 0.34205 0.34390 0.34988 0.35044 0.39203 0.41407 0.41880 0.45021 0.45959 0.46312 0.46826 0.49071 0.66607 0.92758 0.95149 0.95673 RFO step: Lambda=-4.42253315D-07. 1 2 3 0.00191881 0.00000188 0.00000000 0.00000123 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.09145 3.10774 3.71201 3.57200 3.11192 3.08746 3.73844 3.60530 2.85236 2.08106 2.08762 2.08263 2.08275 2.65540 2.65258 2.07661 2.07672 2.07855 2.66967 2.07245 2.66855 2.06980 2.68557 2.68399 2.86768 2.07107 2.07102 2.08553 2.09234 2.08566 2.08622 1.87507 1.87759 1.83045 1.92122 1.86081 2.09588 1.84960 1.88305 1.85788 1.89723 1.86837 1.89515 1.79822 1.83588 1.98475 1.96774 1.96603 1.90308 1.83813 1.77386 1.99651 1.97553 1.95658 2.09075 2.02742 2.16394 1.82288 1.85451 1.84206 1.95797 1.98651 1.98285 2.04370 2.11912 2.12018 2.05108 2.09710 2.13494 2.07294 2.10458 2.10553 2.12037 2.07607 2.08675 2.11430 2.08189 2.08699 1.94770 1.93267 1.94712 1.87310 1.88837 1.87151 1.86610 -0.24383 -2.30655 -0.37085 -2.48078 1.73967 -2.40837 1.76488 -0.29784 3.12617 -0.06321 -0.85699 2.23681 1.11916 -2.07022 0.01301 2.16314 -2.07718 2.26303 -1.87002 0.17284 -1.99346 0.15667 2.19953 1.02625 3.09911 -1.07333 -1.27259 0.80027 2.91101 3.01019 -1.20014 0.91061 1.56490 -0.48762 -2.75778 -2.72773 1.50294 -0.76723 -0.46222 -2.51474 1.49828 3.09940 -0.06272 0.00955 3.13061 -3.09659 0.03290 -0.00502 3.12447 -0.00717 3.13482 -3.12822 0.01377 -0.00207 3.13584 -3.13128 0.00662 0.00069 -3.14130 3.12479 -0.01720 0.00411 -3.13379 -3.11999 0.02530 2.66492 -1.53285 0.55017 -0.49449 1.59092 -2.60924 -0.00007 0.00011 -0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00008 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00005 0.00005 -0.00001 0.00007 -0.00009 -0.00008 0.00002 0.00005 0.00006 0.00012 -0.00021 -0.00003 0.00000 0.00000 0.00007 -0.00006 0.00002 -0.00013 0.00001 0.00006 0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00007 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00006 0.00010 0.00003 0.00001 0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 0.00001 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00028 0.00002 0.00004 0.00013 0.00026 0.00002 -0.00004 0.00001 0.00006 -0.00003 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00019 0.00048 -0.00012 -0.00017 0.00012 -0.00010 0.00006 -0.00001 -0.00012 0.00033 0.00008 -0.00041 -0.00009 0.00033 -0.00014 0.00019 0.00000 -0.00028 -0.00017 -0.00034 0.00028 0.00007 0.00016 -0.00004 0.00004 -0.00009 0.00004 0.00002 -0.00007 -0.00020 0.00006 0.00000 0.00014 -0.00004 0.00008 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00012 -0.00047 -0.00025 -0.00007 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0.00000 0.00023 -0.00008 0.00037 0.00005 -0.00009 0.00003 0.00016 0.00006 -0.00009 -0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00067 -0.00107 -0.00115 -0.00023 -0.00063 -0.00071 -0.00054 -0.00094 -0.00101 -0.00168 -0.00173 -0.00188 -0.00193 -0.00185 -0.00189 0.00021 0.00014 0.00045 -0.00004 -0.00011 0.00020 0.00040 0.00033 0.00064 -0.00127 -0.00123 -0.00126 -0.00156 -0.00152 -0.00155 -0.00171 -0.00166 -0.00170 0.00009 0.00051 -0.00016 0.00049 0.00092 0.00025 0.00038 0.00080 0.00013 -0.00040 -0.00055 -0.00035 -0.00050 0.00022 0.00025 0.00018 0.00020 0.00022 0.00020 0.00037 0.00035 0.00013 -0.00005 0.00011 -0.00008 0.00007 0.00008 -0.00003 -0.00002 -0.00025 -0.00007 -0.00015 0.00003 0.00181 0.00185 0.00182 0.00171 0.00175 0.00172 0.00000 0.00005 -0.00057 0.00008 0.00005 0.00014 0.00047 -0.00001 0.00000 -0.00001 0.00007 -0.00014 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-0.00012 0.00028 0.00045 -0.00002 0.00015 0.00003 0.00009 0.00010 0.00016 0.00011 -0.00004 -0.00006 -0.00021 0.00005 -0.00001 0.00000 -0.00006 -0.00012 0.00003 -0.00007 0.00008 0.00257 0.00262 0.00256 0.00252 0.00257 0.00251 3.09145 3.10779 3.71144 3.57208 3.11198 3.08760 3.73891 3.60529 2.85236 2.08105 2.08769 2.08249 2.08275 2.65543 2.65259 2.07659 2.07674 2.07864 2.66969 2.07251 2.66858 2.06979 2.68558 2.68398 2.86769 2.07107 2.07101 2.08552 2.09235 2.08567 2.08563 1.87568 1.87756 1.83021 1.92167 1.86063 2.09582 1.84934 1.88302 1.85830 1.89782 1.86756 1.89525 1.79870 1.83561 1.98514 1.96731 1.96581 1.90258 1.83752 1.77414 1.99682 1.97561 1.95691 2.09085 2.02724 2.16401 1.82306 1.85450 1.84176 1.95798 1.98648 1.98298 2.04364 2.11923 2.12013 2.05104 2.09703 2.13505 2.07295 2.10453 2.10557 2.12039 2.07604 2.08676 2.11431 2.08189 2.08698 1.94774 1.93266 1.94712 1.87311 1.88836 1.87147 1.86531 -0.24537 -2.30795 -0.37116 -2.48184 1.73877 -2.40899 1.76351 -0.29907 3.12417 -0.06550 -0.85944 2.23407 1.11656 -2.07311 0.01346 2.16332 -2.07675 2.26351 -1.86981 0.17330 -1.99249 0.15738 2.20049 1.02451 3.09746 -1.07498 -1.27468 0.79827 2.90902 3.00774 -1.20249 0.90825 1.56657 -0.48502 -2.75602 -2.72519 1.50640 -0.76460 -0.46003 -2.51162 1.50056 3.09904 -0.06316 0.00950 3.13049 -3.09631 0.03335 -0.00504 3.12462 -0.00713 3.13491 -3.12811 0.01393 -0.00196 3.13580 -3.13135 0.00641 0.00074 -3.14131 3.12479 -0.01726 0.00398 -3.13376 -3.12006 0.02538 2.66749 -1.53024 0.55274 -0.49197 1.59349 -2.60672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000039 0.007112 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358737e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 3 4 7 9 5 6 8 10 8 17 18 19 20 11 12 21 22 23 14 24 15 25 14 15 16 26 27 28 29 30 1.6359 1.6445 1.9643 1.8902 1.6468 1.6338 1.9783 1.9078 1.5094 1.1012 1.1047 1.1021 1.1021 1.4052 1.4037 1.0989 1.099 1.0999 1.4127 1.0967 1.4121 1.0953 1.4211 1.4203 1.5175 1.096 1.0959 1.1036 1.1072 1.1037 -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 = -0.0001|-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 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 8 8 17 2 2 2 7 7 19 1 1 11 2 2 2 21 21 22 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 13 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 7 9 7 9 9 6 8 10 8 10 10 8 17 18 17 18 18 7 19 20 19 20 20 11 12 12 21 22 23 22 23 23 14 24 24 15 25 25 15 16 16 13 26 26 13 27 27 28 29 30 29 30 30 119.5315 107.4337 107.5779 104.8769 110.078 106.6163 120.0853 105.9745 107.8906 106.4488 108.7032 107.05 108.5843 103.0307 105.1881 113.7179 112.7429 112.6451 109.0384 105.3169 101.6347 114.3918 113.1897 112.104 119.7913 116.1628 123.9844 104.4433 106.2555 105.542 112.1837 113.8186 113.609 117.0955 121.4165 121.4772 117.5183 120.1548 122.3231 118.7708 120.5838 120.6377 121.4883 118.9498 119.5619 121.1406 119.2834 119.5757 111.5948 110.7336 111.5618 107.3205 108.1958 107.2295 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 9 9 9 3 3 4 4 7 7 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 8 8 8 1 1 1 17 17 17 18 18 18 1 1 12 12 1 1 11 11 9 9 24 24 9 9 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 8 17 18 8 17 18 8 17 18 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 28 29 30 28 29 106.9199 -13.9702 -132.1558 -21.2484 -142.1385 99.6759 -137.9895 101.1204 -17.0652 179.1166 -3.6219 -49.1019 128.1597 64.1234 -118.6151 0.7452 123.9389 -119.0138 129.662 -107.1443 9.903 -114.2171 8.9766 126.0239 58.7998 177.5659 -61.4971 -72.9143 45.8518 166.7888 172.4711 -68.7628 52.1742 89.662 -27.9385 -158.0093 -156.2875 86.1121 -43.9588 -26.4833 -144.0838 85.8453 177.5825 -3.5935 0.5469 179.3708 -177.4216 1.8853 -0.2878 179.0191 -0.4106 179.612 -179.2337 0.7889 -0.1186 179.6702 -179.4093 0.3795 0.0394 -179.9834 179.0373 -0.9854 0.2354 -179.5528 -178.7621 1.4498 152.6887 -87.8261 31.5227 -28.3321 91.1531 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.23459999999983 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.274711 0.000000 1.452767 4.989795 0.000000 1.457766 4.473706 2.506958 0.000000 4.497781 1.453879 5.492108 4.701334 0.000000 5.014975 1.449094 5.397419 5.487834 2.497586 0.000000 1.779473 2.687151 2.618056 2.611577 2.902553 3.365165 0.000000 2.688788 1.773296 3.337823 2.890213 2.620746 2.620937 1.515803 0.000000 1.726356 5.335239 2.593613 2.601681 5.124548 6.090393 2.754656 4.062046 0.000000 5.339697 1.751644 6.070957 5.093080 2.606490 2.603353 4.075196 2.768701 6.565528 0.000000 2.714717 5.749005 3.856310 2.977861 5.249204 6.719288 3.514690 4.680606 1.399318 6.826293 0.000000 2.712065 6.226705 2.938714 3.840088 6.042687 6.738287 3.589751 5.011195 1.399284 7.621255 2.420552 0.000000 4.531288 7.609578 5.186749 5.196783 6.997830 8.330803 5.249911 6.660605 2.804969 8.927760 2.426285 2.426121 0.000000 4.012097 6.901226 4.992119 4.350577 6.226605 7.819875 4.717874 5.977319 2.423070 8.045065 1.394291 2.797389 1.406519 0.000000 4.010460 7.305460 4.320154 4.983039 6.911192 7.836243 4.774320 6.240631 2.423237 8.732299 2.797597 1.394410 1.406322 2.429922 0.000000 6.022502 8.932888 6.637655 6.648481 8.201150 9.632377 6.671200 8.092916 4.296152 10.266819 3.792384 3.792319 1.491306 2.513016 2.512894 0.000000 2.412933 3.009467 2.741676 3.550007 3.307047 3.201882 1.111953 2.172124 3.158433 4.598693 4.129080 3.574706 5.433795 5.171709 4.739140 6.798629 0.000000 2.420766 2.746541 3.523739 3.061972 2.370183 3.604270 1.117295 2.178678 2.784605 4.175152 3.157153 3.686589 4.863338 4.222944 4.633638 6.196953 1.756991 0.000000 2.734553 2.420695 3.561787 2.341997 3.085316 3.522206 2.172700 1.117495 4.158327 2.789205 4.568391 5.303394 6.783307 5.926166 6.511873 8.224061 3.089328 2.670991 0.000000 3.004031 2.409968 3.156115 3.302304 3.555058 2.740051 2.168038 1.112980 4.568578 3.188959 5.401293 5.353484 7.273303 6.713897 6.675427 8.732812 2.453171 3.091619 1.758918 0.000000 6.363442 2.392616 7.084431 6.170529 3.014115 2.866690 4.978814 3.760700 7.513213 1.102647 7.733741 8.528535 9.762495 8.890548 9.592542 11.052752 5.385699 4.971837 3.880640 4.137474 0.000000 5.494853 2.418030 6.023038 5.186297 3.559419 2.954961 4.422846 2.946931 6.915282 1.096670 7.304978 7.948234 9.450948 8.598527 9.153422 10.846897 4.910100 4.767597 2.879250 3.001101 1.741319 0.000000 5.368649 2.410761 6.279709 4.866211 2.815994 3.560378 4.311261 3.106471 6.502775 1.098540 6.559657 7.685295 8.777062 7.760998 8.736720 10.088550 5.040166 4.272276 2.760391 3.714463 1.743642 1.763530 0.000000 2.868801 5.433725 4.199987 2.619169 4.907990 6.576421 3.551624 4.426460 2.166830 6.277804 1.095940 3.414909 3.417832 2.157887 3.893376 4.669396 4.393592 3.136088 4.094108 5.243518 7.188049 6.771407 5.864394 0.000000 2.863091 6.303280 2.549302 4.164748 6.331039 6.610466 3.682519 5.030308 2.166511 7.739729 3.415011 1.096647 3.418825 3.893859 2.159368 4.670722 3.416903 4.037589 5.450122 5.154011 8.644758 7.959444 7.937624 4.321368 0.000000 4.869166 7.437247 5.955130 4.974828 6.625722 8.457449 5.489580 6.639321 3.408114 8.457688 2.154476 3.885891 2.167120 1.088522 3.418193 2.724838 6.035129 4.870738 6.484470 7.461878 9.259107 9.073905 8.056453 2.478843 4.982314 0.000000 4.866596 8.095053 4.932896 5.936540 7.739522 8.484750 5.575868 7.057122 3.408204 9.593721 3.886061 2.154544 2.167008 3.418248 1.088489 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2.493185 2.791101 3.651718 3.375395 2.308724 3.903505 1.104723 2.188149 2.921168 4.252242 3.063936 4.010250 5.075361 4.240726 4.962611 6.445218 1.835751 0.000000 2.807680 2.506012 3.580319 2.500582 3.595550 3.468600 2.206091 1.102081 4.501185 2.937492 4.953731 5.587561 7.212617 6.363565 6.863294 8.705195 2.771781 3.069473 0.000000 3.820078 2.451084 4.576384 4.012194 3.517394 2.716730 2.191616 1.102144 5.195549 3.798110 5.486681 6.276047 7.699038 6.806406 7.451468 9.122479 2.503414 2.744817 1.828504 0.000000 5.051663 2.427603 6.518089 3.863965 3.014111 3.143436 4.888286 4.040898 5.706537 1.098892 5.158982 7.078874 7.530587 6.234614 7.876737 8.740909 5.943454 4.850871 3.996313 4.653518 0.000000 4.842181 2.453843 6.020007 3.622513 3.778681 2.955963 4.553642 3.325591 6.050437 1.098955 5.909585 7.355827 8.347251 7.186950 8.400868 9.706235 5.443935 4.898693 2.929567 3.794033 1.824066 0.000000 3.522135 2.444223 4.859457 2.116572 3.054433 3.760919 3.839903 3.159870 4.475611 1.099919 4.323518 5.760903 6.680318 5.577345 6.738020 8.036834 4.836074 4.101827 2.796654 4.057972 1.842180 1.840033 0.000000 3.000878 3.497050 4.529206 3.125108 2.184052 4.959485 3.376415 4.039080 2.187197 4.010456 1.096694 3.469123 3.471369 2.194660 3.939493 4.746251 4.291284 2.778202 4.474012 4.943743 4.154659 5.042165 3.560882 0.000000 2.886642 6.511962 2.474706 4.171878 5.872317 7.991642 4.259049 5.540982 2.171317 6.987224 3.459067 1.095288 3.471311 3.929624 2.201774 4.752662 4.203561 4.410216 5.615895 6.373597 7.633794 7.669002 6.153897 4.354646 0.000000 5.027431 5.870471 6.243399 5.367670 4.333055 7.164741 5.568367 6.468686 3.399571 6.337595 2.166983 3.930790 2.181195 1.095962 3.439590 2.756730 6.272553 4.797181 6.955422 7.300608 6.231274 7.416498 5.882913 2.516015 5.025542 0.000000 4.977080 8.048719 4.979770 6.053518 6.969310 9.526165 6.156122 7.511261 3.403878 8.549035 3.938848 2.170064 2.180574 3.439784 1.095937 2.757340 6.226016 5.903396 7.754135 8.347092 8.944116 9.413695 7.745277 5.035417 2.534026 4.347113 0.000000 6.679878 9.017656 7.110274 7.437196 7.649865 10.448030 7.733323 8.985077 4.834939 9.423372 4.623113 4.105021 2.180267 3.433092 2.710716 1.103617 8.033015 7.213039 9.320564 9.848736 9.538186 10.424338 8.697917 5.584792 4.831990 3.760758 2.500117 0.000000 6.673237 8.477900 7.296272 7.553703 6.983067 9.746467 7.286149 8.562298 4.806605 9.184243 4.341292 4.354037 2.172200 3.066494 3.090441 1.107220 7.582099 6.566640 9.094134 9.302553 9.245605 10.209730 8.629569 5.178223 5.213967 3.165055 3.209339 1.780870 0.000000 6.694253 8.302316 7.508433 7.207411 6.809349 9.650186 7.558475 8.652205 4.833153 8.668573 4.113379 4.611174 2.179906 2.722457 3.422677 1.103684 8.061944 6.882112 9.059201 9.511957 8.596890 9.732227 8.064867 4.833563 5.575433 2.524082 3.743839 1.787959 1.779882 0.000000 0.7378503 0.2402297 0.2020252 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7691 LenP2D= 24002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1484.16293649370 -1484.07254182273 0.090394670966 -1484.77798132507 -0.705439502335 -1484.86571522275 -0.087733897678 -1484.99288577078 -0.127170548035 -1485.00076951561 -0.007883744824 -1485.00206144671 -0.001291931108 -1485.00234392816 -0.000282481445 -1485.00236679182 -0.000022863660 -1485.00236753477 -0.000000742950 -1485.00227338774 0.000094147023 -1485.00227352205 -0.000000134302 -1485.00227357347 -0.000000051420 -1485.00227372135 -0.000000147885 -1485.00227373802 -0.000000016671 -1485.00227373837 -0.000000000349 -1485.00227373843 -0.000000000059 -1485.00227373848 -0.000000000045 -1485.00227374 18 1.482728376199e+03 -6.337385776080e+03 1.950909859821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64545283e-01 -4.65541942e-01 1.00740053e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020278824 -0.109325310 0.000269307 0.019811428 0.112496742 0.048057379 -0.008915195 0.094110929 -0.160184531 0.047017575 0.085187175 0.152757603 -0.090465777 -0.129834020 0.098320239 0.072737070 -0.043568175 -0.172009352 0.033285553 -0.058068164 -0.009914697 -0.031692458 0.061914335 -0.005228256 -0.055121504 -0.030139495 0.009762288 0.056316773 0.025299885 0.046019076 0.013054501 0.002498900 0.013428413 0.007558581 0.005206621 -0.017739076 -0.005643335 -0.002041463 0.000682281 -0.001084173 0.000212707 0.000380118 -0.001484109 0.000043292 0.000745134 -0.012395832 -0.006352907 0.002156938 -0.005013007 0.008668127 0.002641605 -0.000107682 0.010079145 0.002015421 0.000036039 -0.010401359 -0.000404306 0.004385851 -0.009637757 0.001866311 -0.005246869 -0.006919785 -0.006646847 -0.004749211 0.003211310 -0.007766056 -0.009035804 -0.000555779 -0.000450724 0.001008243 0.001136243 -0.000382968 0.001383424 0.001001957 0.000846490 -0.001535085 -0.001040592 0.004038999 -0.003025644 -0.000562822 -0.003222955 -0.001088917 0.000906281 -0.003267496 -0.000037958 -0.003945678 -0.000290026 0.000326346 0.000419659 0.003519689 0.172009352 0.045683817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.16071289349 -1485.16074805159 -0.000035158102 -1485.16074383645 0.000004215135 -1485.16074876607 -0.000004929617 -1485.16074891120 -0.000000145128 -1485.16074901470 -0.000000103503 -1485.16074902564 -0.000000010936 -1485.16074902652 -0.000000000878 -1485.16074902672 -0.000000000205 -1485.16074902676 -0.000000000035 -1485.16074903 10 1.479798325534e+03 -6.304978578704e+03 1.937506731627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.34834 0.74104 1.22739 0.97727 1.00645 1.14429 0.56939 1.79620 1.79713 1.79813 0.20827 0.20953 0.20980 0.69895 0.69690 0.70709 0.27373 0.44715 0.52268 1.13286 0.85891 0.97824 1.01810 1.20023 1.03110 1.03004 0.48664 0.40030 0.41225 1.13282 0.85902 0.96909 1.02588 1.12495 1.19869 0.95024 0.45215 0.50259 0.36534 1.13283 0.85900 0.97037 1.02761 0.91979 1.12432 1.22595 0.34018 0.46353 0.52280 1.13288 0.85892 0.97759 1.02422 0.88821 1.13812 1.23068 0.33401 0.45850 0.51714 1.17437 0.81410 0.72729 0.74727 0.82838 0.90033 0.90194 0.06778 0.19563 0.22052 1.17438 0.81410 0.72703 0.75157 0.89961 0.91061 0.81675 0.10866 0.19384 0.18359 1.17446 0.81391 0.74938 0.58114 0.82002 0.86770 0.88328 -0.02529 0.05195 0.12934 1.17432 0.81421 0.73691 0.81467 0.98540 0.89148 0.80924 0.20967 0.16011 0.15749 1.17439 0.81399 0.75775 0.55057 0.96955 0.83728 0.80512 0.16176 0.05192 0.11227 1.17439 0.81404 0.75588 0.54980 0.89548 0.88242 0.83458 -0.04890 0.21234 0.20802 1.17447 0.81404 0.76328 0.38770 0.90966 0.84245 0.80570 -0.15489 -0.02669 0.03228 1.17440 0.81405 0.75358 0.55856 0.90312 0.86908 0.83589 0.01561 0.22381 0.22774 1.17440 0.81406 0.75323 0.55244 0.92860 0.85506 0.82536 0.18687 0.10931 0.16740 1.17419 0.81433 0.72355 0.73335 0.88800 0.91955 0.92766 0.17122 0.21583 0.23018 0.50015 0.18845 0.49302 0.17462 0.49830 0.18768 0.49951 0.18616 0.50127 0.21221 0.50178 0.23384 0.49065 0.17349 0.50005 0.17858 0.50486 0.19612 0.51385 0.23863 0.51426 0.24035 0.50937 0.26016 0.50544 0.25131 0.50903 0.25871 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 S S O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.887600 0.968610 -0.548666 -0.580769 -0.586365 -0.560268 -0.577611 -0.580133 -0.045895 -0.753508 -0.234611 -0.278056 0.452004 -0.375848 -0.366744 -0.797869 0.311398 0.332360 0.314015 0.314323 0.286526 0.264380 0.335854 0.321365 0.299019 0.247517 0.245393 0.230473 0.243252 0.232253 0.00000 -1.24629129e+00 -2.92654922e-01 8.76681174e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1678 -0.7439 0.0223 3.2540 -100.8415 -130.0911 -104.5261 19.1132 -0.5619 1.3339 10.9781 -18.2716 7.2935 19.1132 -0.5619 1.3339 -251.7547 -36.9007 46.4366 -80.5405 63.5588 26.3718 -9.6121 -21.4150 32.1996 8.3151 -5425.1943 -1268.9692 -773.6235 349.0566 126.3516 -10.7292 265.8401 40.2769 235.7765 -1146.9072 -913.2450 -358.8634 29.4169 2.2569 -19.7463 0 -1485.160749 9.784E-9 5.062E-5 8.1619459,-13.5844524,5.4225065,14.2101997,-0.4177733,0.9917494 C01 [X(C10H14O4S2)] -1.2462913 -0.2926549 0.0087668 @ -0.000181277 -0.000112318 -0.000103287 0.000126239 0.000057322 0.000142398 0.000057686 -0.000004814 0.000081679 0.000084805 0.000111279 0.000046789 -0.000007015 -0.000043237 -0.000024658 -0.000057865 -0.000046937 -0.000028417 -0.000013484 0.000062184 -0.000129370 0.000065166 0.000099131 -0.000002874 0.000030143 -0.000006851 -0.000021055 -0.000063885 -0.000048384 -0.000129153 0.000033304 -0.000005807 0.000034374 -0.000037400 0.000050928 -0.000016342 -0.000002000 -0.000005019 -0.000003828 -0.000000545 -0.000023512 -0.000019186 0.000004004 -0.000005282 0.000010432 -0.000003487 0.000001274 -0.000000138 -0.000031794 0.000007349 0.000028341 0.000035751 -0.000003819 0.000086066 -0.000040535 -0.000042951 0.000058527 -0.000011532 -0.000037804 -0.000014561 -0.000013992 0.000036272 0.000030756 0.000024297 0.000002826 0.000027221 -0.000022387 0.000018512 -0.000012458 0.000014196 -0.000027147 -0.000033035 0.000013972 -0.000002061 -0.000003750 0.000004114 0.000000652 0.000008215 -0.000002449 -0.000005171 -0.000005191 -0.000004637 -0.000010163 -0.000013399 0.000006795 -0.000018918 0.000002127 -0.000006190 0.000002467 0.000003780 248.23459999999983 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220241 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.23459999999983 0 1 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9423.inp" -scrdir="/scratch/" chk=000220241-Freq.chk nprocshared=4 mem=3GB #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 000220241 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000068 0.054279 0.012595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.326310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.5127814286 204 464 204 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 248.23459999999983 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828226 0.000000 1.635926 5.231006 0.000000 1.644544 3.372517 2.834244 0.000000 3.668309 1.646759 5.235789 3.540754 0.000000 5.322283 1.633816 6.591316 4.922268 2.842289 0.000000 1.964310 2.853079 2.908657 2.867369 2.928111 3.993674 0.000000 2.833137 1.978297 3.794700 2.925304 2.901486 2.900593 1.509404 0.000000 1.890220 4.696360 2.849022 2.900307 3.829260 6.230292 3.091114 4.253719 0.000000 4.255334 1.907842 5.622818 3.057042 2.877841 2.882410 4.084012 3.125188 5.209656 0.000000 2.861255 4.406581 4.150157 3.368604 3.165857 5.896377 3.598553 4.564523 1.405179 4.920845 0.000000 2.807676 6.056581 3.019404 3.978117 5.194402 7.563274 4.102667 5.395334 1.403684 6.557533 2.479901 0.000000 4.684035 6.851986 5.381804 5.463679 5.515009 8.287255 5.620535 6.833142 2.795334 7.355276 2.472400 2.466946 0.000000 4.161981 5.655391 5.248770 4.699414 4.238451 7.062328 4.894597 5.932666 2.403889 6.152454 1.412727 2.834830 1.421140 0.000000 4.128142 7.002513 4.424311 5.148269 5.892286 8.487474 5.274707 6.586977 2.407517 7.508935 2.842931 1.412138 1.420306 2.445384 0.000000 6.201464 8.182004 6.843499 6.935256 6.740852 9.556019 7.071537 8.287578 4.312690 8.678379 3.859641 3.856213 1.517511 2.552846 2.552813 0.000000 2.459012 3.835926 2.764396 3.648606 3.959919 4.766744 1.101249 2.197330 3.572291 5.090803 4.318768 4.273004 6.023441 5.510902 5.479644 7.448141 0.000000 2.493185 2.791101 3.651718 3.375395 2.308724 3.903505 1.104724 2.188150 2.921168 4.252243 3.063936 4.010249 5.075361 4.240726 4.962611 6.445218 1.835751 0.000000 2.807680 2.506011 3.580320 2.500582 3.595550 3.468600 2.206091 1.102081 4.501186 2.937492 4.953732 5.587561 7.212618 6.363565 6.863295 8.705196 2.771781 3.069474 0.000000 3.820077 2.451084 4.576383 4.012193 3.517394 2.716730 2.191615 1.102143 5.195549 3.798111 5.486681 6.276047 7.699038 6.806406 7.451468 9.122478 2.503414 2.744817 1.828503 0.000000 5.051663 2.427602 6.518089 3.863965 3.014111 3.143436 4.888286 4.040898 5.706537 1.098891 5.158982 7.078874 7.530586 6.234614 7.876737 8.740909 5.943453 4.850870 3.996313 4.653518 0.000000 4.842180 2.453843 6.020006 3.622513 3.778681 2.955963 4.553641 3.325590 6.050438 1.098955 5.909585 7.355826 8.347251 7.186950 8.400868 9.706235 5.443935 4.898693 2.929566 3.794033 1.824066 0.000000 3.522136 2.444223 4.859457 2.116572 3.054433 3.760919 3.839903 3.159871 4.475611 1.099918 4.323518 5.760903 6.680318 5.577346 6.738020 8.036834 4.836073 4.101827 2.796654 4.057972 1.842179 1.840033 0.000000 3.000878 3.497050 4.529205 3.125108 2.184051 4.959484 3.376415 4.039080 2.187198 4.010456 1.096694 3.469123 3.471370 2.194660 3.939494 4.746252 4.291283 2.778201 4.474012 4.943742 4.154659 5.042165 3.560882 0.000000 2.886642 6.511961 2.474706 4.171878 5.872317 7.991642 4.259048 5.540982 2.171317 6.987224 3.459068 1.095288 3.471311 3.929625 2.201774 4.752662 4.203560 4.410216 5.615895 6.373596 7.633793 7.669002 6.153897 4.354646 0.000000 5.027431 5.870471 6.243398 5.367669 4.333055 7.164741 5.568366 6.468686 3.399570 6.337595 2.166982 3.930789 2.181195 1.095961 3.439590 2.756730 6.272552 4.797180 6.955422 7.300607 6.231273 7.416497 5.882912 2.516015 5.025542 0.000000 4.977080 8.048718 4.979770 6.053518 6.969310 9.526165 6.156122 7.511262 3.403877 8.549035 3.938848 2.170065 2.180573 3.439784 1.095936 2.757340 6.226016 5.903396 7.754135 8.347092 8.944116 9.413695 7.745277 5.035418 2.534026 4.347112 0.000000 6.679878 9.017656 7.110274 7.437196 7.649865 10.448030 7.733323 8.985077 4.834939 9.423371 4.623113 4.105022 2.180267 3.433091 2.710716 1.103617 8.033015 7.213038 9.320564 9.848735 9.538186 10.424338 8.697917 5.584792 4.831990 3.760757 2.500117 0.000000 6.673237 8.477900 7.296272 7.553703 6.983067 9.746467 7.286149 8.562299 4.806605 9.184243 4.341292 4.354037 2.172199 3.066494 3.090441 1.107219 7.582099 6.566640 9.094134 9.302553 9.245605 10.209730 8.629569 5.178224 5.213967 3.165055 3.209339 1.780869 0.000000 6.694253 8.302316 7.508433 7.207411 6.809349 9.650186 7.558475 8.652205 4.833153 8.668572 4.113379 4.611175 2.179906 2.722457 3.422676 1.103684 8.061944 6.882111 9.059201 9.511956 8.596889 9.732227 8.064867 4.833563 5.575433 2.524082 3.743839 1.787958 1.779881 0.000000 C10H14O4S2 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 0 248.23459999999983 AuxInfo=1/0/N:16,10,14,15,11,12,8,7,13,9,5,6,3,4,2,1/E:(3,4)(5,6)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.1,12.1,13.1,14.1/rA:30SSO1O1O1O1CCC3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2s7;s1;s2;s9;s9;;s11s13;s12s13;s13;s7;s7;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7378503 0.2402297 0.2020252 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= 8778 NPrTT= 43154 LenC2= 7691 LenP2D= 24002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1484.23530199517 -1483.25712032956 0.978181665607 -1484.30553230873 -1.048411979163 -1484.35924086080 -0.053708552069 -1484.73288605133 -0.373645190533 -1485.08718944633 -0.354303395000 -1485.15652199418 -0.069332547850 -1485.15833691928 -0.001814925101 -1485.16018387121 -0.001846951932 -1485.16078632540 -0.000602454189 -1485.16081180713 -0.000025481733 -1485.16082431102 -0.000012503885 -1485.16077378278 0.000050528241 -1485.16077279975 0.000000983029 -1485.16077418162 -0.000001381872 -1485.16077417084 0.000000010783 -1485.16077431056 -0.000000139725 -1485.16077431465 -0.000000004085 -1485.16077431484 -0.000000000196 -1485.16077431490 -0.000000000053 -1485.16077431492 -0.000000000019 -1485.16077431490 0.000000000015 -1485.16077431 22 1.479798151249e+03 -6.304978594142e+03 1.937506887149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 4.36D+02 6.48D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 2.72D+02 2.74D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 8.13D-01 1.27D-01. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 4.03D-04 1.38D-03. 70 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 6.16D-08 3.01D-05. 9 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 1.47D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 2.57D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.199 5.184 167.869 5.672 -8.486 117.302 431.321 -7.650 385.400 15.585 -25.234 248.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.200S Wed Dec 6 05:33:17 2017 -88.29514 -88.29262 -18.76726 -18.76718 -18.76563 -18.76311 -9.97462 -9.97248 -9.96399 -9.94844 -9.94409 -9.93809 -9.93506 -9.93065 -9.92934 -9.91010 -7.88742 -7.88509 -5.90732 -5.90544 -5.90500 -5.90435 -5.90304 -5.90207 -0.97114 -0.96671 -0.87872 -0.87651 -0.81133 -0.76973 -0.73763 -0.71890 -0.70392 -0.67622 -0.64059 -0.60566 -0.57760 -0.56749 -0.54133 -0.49981 -0.47355 -0.46514 -0.44683 -0.44297 -0.43444 -0.42805 -0.42072 -0.41554 -0.40444 -0.39849 -0.39301 -0.39072 -0.38672 -0.37755 -0.37650 -0.35895 -0.34350 -0.33755 -0.32465 -0.25795 -0.25533 -0.25345 -0.25157 -0.24689 -0.24396 -0.24031 -0.23885 -0.23659 -0.23491 -0.08804 -0.08299 -0.07946 -0.06377 -0.03885 -0.02590 -0.02326 -0.01376 -0.00414 -0.00055 0.06845 0.07264 0.08369 0.09708 0.10149 0.10854 0.12427 0.12755 0.13928 0.14318 0.14827 0.15166 0.15954 0.16345 0.16785 0.17088 0.17993 0.19258 0.20210 0.21046 0.23184 0.23968 0.24563 0.25058 0.25689 0.26052 0.27113 0.27844 0.28973 0.30064 0.31330 0.31932 0.32553 0.33362 0.33933 0.35315 0.36616 0.37276 0.37850 0.39340 0.39469 0.40441 0.40662 0.41655 0.45082 0.46480 0.47529 0.48821 0.49305 0.52716 0.53745 0.57254 0.57710 0.59694 0.60262 0.61611 0.63689 0.65610 0.67136 0.67798 0.68968 0.70459 0.71810 0.71959 0.73684 0.78228 0.78645 0.78984 0.80188 0.80969 0.83097 0.86878 0.87232 0.87692 0.90204 0.90820 0.93837 0.94313 0.96149 0.98643 0.99885 1.00055 1.01335 1.03557 1.06233 1.07148 1.07487 1.11142 1.11751 1.15061 1.16126 1.19108 1.22027 1.23081 1.26218 1.30665 1.39659 1.40062 1.47844 1.52863 1.56199 5.05743 5.07148 5.08083 5.09750 5.13241 5.18689 7.26351 7.38560 22.27134 22.45048 22.50961 22.51544 22.55045 22.59025 22.59373 22.63341 22.68296 22.76250 41.40132 41.41118 41.43565 41.44719 191.48907 191.62826 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 S S O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.887239 0.968553 -0.548596 -0.580623 -0.586321 -0.560305 -0.577596 -0.580087 -0.045672 -0.753531 -0.234710 -0.278134 0.452139 -0.375808 -0.366826 -0.797871 0.311415 0.332344 0.314011 0.314311 0.286545 0.264390 0.335879 0.321392 0.299027 0.247498 0.245390 0.230464 0.243241 0.232242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O O O O C C C C C C C C C C 0.887239 0.968553 -0.548596 -0.580623 -0.586321 -0.560305 0.066163 0.048234 -0.045672 0.133282 0.086683 0.020893 0.452139 -0.128310 -0.121437 -0.091924 0.00000 -1.25352235e+00 -2.13769223e-01 -1.49371995e-01 2.35198816e+02 5.18381866e+00 1.67868834e+02 5.67221161e+00 -8.48564297e+00 1.17301973e+02 -56.8373 -9.8684 -1.1515 0.0007 0.0014 0.0019 15.1395 40.3011 45.5248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.6251 40.0854 45.5023 57.1965 78.5495 107.9313 115.0511 149.7130 165.2990 181.0888 187.4094 205.2969 230.9698 238.6378 246.8419 278.5265 300.1267 320.9187 328.6220 351.1799 372.7569 393.6856 408.7474 464.8900 475.5366 489.4154 535.7019 578.9777 591.5179 621.8352 705.5114 770.0421 777.2712 792.8481 834.4908 842.9539 848.4918 857.0550 887.8369 922.8861 972.0736 986.4540 988.2866 993.2758 995.9511 1025.0809 1046.4602 1048.9492 1049.3295 1115.3678 1124.1163 1136.0831 1192.2135 1217.1456 1222.0587 1270.1606 1305.2881 1305.7629 1380.0065 1385.4709 1392.3821 1393.3044 1397.2720 1414.5604 1432.3930 1469.0350 1472.4505 1475.4486 1591.0311 1593.6557 2980.8995 3014.6914 3020.1316 3039.0805 3063.7990 3093.0816 3118.9664 3124.9234 3131.5447 3136.2721 3144.6801 3158.8672 3166.4925 3178.7562 1.0134 4.3791 4.3530 6.4517 5.2743 5.5885 5.7833 5.0539 5.7731 3.4340 1.4187 3.4561 5.0500 2.7831 3.9126 4.9023 4.8770 5.2358 5.9287 6.0761 3.6357 4.2513 2.9604 4.4467 4.1165 3.9219 5.0119 7.1428 6.5261 6.9667 3.3730 6.0319 5.7043 9.6943 1.3639 1.9139 1.9830 1.2447 4.0100 5.8665 1.2969 1.4751 1.8546 1.9591 1.5613 1.4682 2.1762 1.6544 2.3377 1.0710 1.2980 1.4365 1.1376 2.6116 1.3253 1.2043 1.2536 1.1366 5.6300 1.1673 1.1194 2.4978 1.2211 1.0495 1.0549 1.1035 1.0623 2.2091 6.4375 6.1987 1.0389 1.0247 1.0576 1.0565 1.0948 1.1002 1.0924 1.1070 1.1091 1.0889 1.0953 1.0964 1.1085 1.1072 0.0019 0.0041 0.0053 0.0124 0.0192 0.0384 0.0451 0.0667 0.0929 0.0663 0.0294 0.0858 0.1587 0.0934 0.1405 0.2241 0.2588 0.3177 0.3772 0.4415 0.2976 0.3882 0.2914 0.5662 0.5485 0.5535 0.8474 1.4107 1.3454 1.5872 0.9892 2.1073 2.0305 3.5904 0.5596 0.8013 0.8411 0.5387 1.8623 2.9439 0.7220 0.8457 1.0673 1.1388 0.9125 0.9089 1.4041 1.0725 1.5166 0.7850 0.9664 1.0923 0.9527 2.2796 1.1661 1.1447 1.2584 1.1418 6.3171 1.3201 1.2787 2.8570 1.4046 1.2373 1.2752 1.4031 1.3570 2.8335 9.6012 9.2755 5.4390 5.4870 5.6836 5.7493 6.0548 6.2013 6.2609 6.3690 6.4083 6.3105 6.3816 6.4461 6.5483 6.5918 0.5564 1.5537 1.8667 4.1301 9.1811 10.3572 2.9576 2.5076 3.7586 5.7049 0.4715 2.8150 9.0256 16.1130 2.5015 2.9107 20.1639 24.4343 10.8761 2.9764 4.6731 14.4425 1.6051 15.2747 16.3597 16.1114 58.4204 25.6737 33.5214 3.5393 4.8712 8.7975 25.6660 94.7152 32.4991 26.0480 13.6385 0.2918 80.9178 124.4277 2.5563 1.8594 4.1602 2.1081 13.7729 83.7788 28.9929 13.8031 20.7407 5.9493 4.1078 2.8557 15.7839 3.6519 4.8092 0.7551 0.9521 18.4994 1.3867 41.0904 21.6453 8.9603 16.7969 3.5556 10.9839 18.2648 14.9619 32.8852 1.7086 9.9966 23.6031 15.2690 11.7360 1.7111 18.9609 13.9269 39.9682 6.1994 4.5185 9.8531 15.7273 14.3020 12.9191 0.4074 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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