Gaussian 09 GINC-KIMIK2024 CBGUSER 000235200 EM64L-G09RevD.01 17-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 282.2077999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9714.inp" -scrdir="/scratch/" chk=000235200.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 000235200 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 14 11 31 11 12 20 35 20 8 12 26 9 11 21 10 22 23 24 25 13 15 16 20 27 28 17 29 18 30 19 32 19 33 34 1.8207 1.8072 1.3791 0.9959 1.2035 1.2176 1.3853 0.9947 1.2044 1.471 1.4045 1.0179 1.5437 1.5314 1.1388 1.5204 1.1135 1.1142 1.1088 1.1112 1.4955 1.4017 1.4011 1.4895 1.1091 1.1147 1.3977 1.092 1.3975 1.0895 1.3987 1.0896 1.3994 1.0891 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 20 8 8 12 7 7 7 9 9 11 8 8 8 10 10 22 1 1 1 9 9 24 2 2 3 4 4 7 12 12 15 1 1 1 20 20 27 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 5 5 6 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 31 35 12 26 26 9 11 21 11 21 21 10 22 23 22 23 23 9 24 25 24 25 25 3 8 8 7 13 13 15 16 16 20 27 28 27 28 28 17 29 29 18 30 30 19 32 32 19 33 33 18 34 34 6 14 14 102.5416 112.5825 112.2441 120.6009 116.8357 122.5597 113.0878 109.8062 108.4835 109.8396 108.3171 107.1101 113.3044 108.2567 108.1278 111.388 110.1478 105.248 106.3349 110.1485 109.9739 111.9939 111.5127 106.9078 120.068 111.2859 128.6378 120.4036 125.0884 114.5005 118.3301 121.1732 120.471 106.9977 112.2269 107.8575 112.2877 110.7781 106.6477 119.6161 119.9253 120.4561 119.5908 120.3863 120.0183 120.0598 119.8549 120.0843 120.0942 119.9378 119.9678 120.1628 119.9285 119.9081 119.623 109.7739 130.6025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 31 31 35 35 12 12 12 26 26 26 8 8 26 26 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 8 8 8 22 22 22 23 23 23 4 4 7 7 12 12 16 16 12 12 15 15 1 1 27 27 28 28 13 13 29 29 13 13 30 30 15 15 32 32 16 16 33 33 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 14 14 14 11 11 20 20 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 24 25 20 27 28 3 8 6 14 9 11 21 9 11 21 4 13 4 13 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 1 24 25 1 24 25 1 24 25 15 16 15 16 17 29 17 29 18 30 18 30 5 6 5 6 5 6 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -160.9944 77.456 -40.1231 80.1211 -43.4748 -160.6556 2.3361 -178.6186 -1.9352 178.3112 -109.8588 127.0715 10.3211 70.8197 -52.25 -169.0004 -1.0972 179.8452 178.1845 -0.8732 -55.4513 -179.5224 66.9369 67.6 -56.4712 -170.0118 -175.7263 60.2026 -53.3381 41.6586 -139.3992 -83.3037 95.6384 159.2675 -21.7903 -167.533 -47.1689 72.5901 -45.1864 75.1777 -165.0633 71.2085 -168.4274 -48.6685 -51.0196 127.1472 127.9871 -53.8461 179.0415 -0.3867 0.8613 -178.5669 -178.7524 0.465 -0.6246 178.5928 -78.4957 101.7864 45.0627 -134.6552 164.1849 -15.5329 -0.4825 179.8709 178.9426 -0.704 0.0094 179.824 -179.211 0.6036 -0.1272 -179.8519 179.5187 -0.206 0.3656 -179.9097 -179.449 0.2758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10185 LenP2D= 31809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00234 0.00423 0.00534 0.00592 0.00683 0.00979 0.01195 0.01618 0.01692 0.01918 0.01968 0.02078 0.02089 0.02100 0.02103 0.02105 0.02107 0.02112 0.02236 0.02448 0.03913 0.04146 0.04365 0.04630 0.04830 0.04962 0.05342 0.05565 0.06216 0.06719 0.07185 0.07416 0.08232 0.11276 0.11533 0.12296 0.13610 0.13724 0.15121 0.15645 0.15970 0.15979 0.15999 0.16000 0.16062 0.16294 0.18179 0.19503 0.20987 0.21995 0.22001 0.22353 0.22412 0.23215 0.23393 0.23607 0.24541 0.24971 0.24991 0.25384 0.25660 0.26348 0.26951 0.27806 0.29768 0.30160 0.30618 0.31390 0.32116 0.32177 0.32259 0.32448 0.32710 0.32790 0.33075 0.34582 0.34770 0.34817 0.34858 0.34916 0.35164 0.36828 0.41722 0.41769 0.44216 0.44666 0.45543 0.45775 0.45832 0.46289 0.47549 0.48496 0.48711 0.49391 0.53935 0.88625 1.00230 1.02928 RFO step: Lambda=-1.71845001D-07. 1 2 3 0.00205183 0.00000157 0.00000000 0.00000096 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.59792 3.59737 2.66149 1.87996 2.35500 2.40784 2.66507 1.88321 2.35692 2.77291 2.61726 1.92941 2.96336 2.87630 2.09341 2.90451 2.08829 2.08541 2.08513 2.08231 2.84785 2.68045 2.68551 2.85715 2.07913 2.07787 2.66466 2.06894 2.67011 2.07211 2.67491 2.06977 2.67313 2.07011 2.07020 1.75190 1.91454 1.92395 2.09646 2.05805 2.12547 1.95749 1.95439 1.89284 1.92375 1.85242 1.87805 1.96076 1.88976 1.85986 1.94323 1.92226 1.88449 1.92511 1.87696 1.85286 1.96172 1.92343 1.92010 2.13256 1.96279 2.18736 2.11653 2.12920 2.03745 2.04950 2.15039 2.08275 1.94541 1.89625 1.83149 1.94707 1.91124 1.92912 2.10122 2.06109 2.12083 2.09743 2.10772 2.07762 2.09649 2.09218 2.09451 2.09722 2.09055 2.09538 2.09105 2.09706 2.09504 2.13561 1.93020 2.21729 -2.37896 1.75938 -0.29539 1.31177 -0.84067 -2.90427 0.01918 3.12944 -0.06840 3.06021 -1.32083 2.78892 0.71920 1.90528 -0.26815 -2.33788 -0.07813 3.06096 2.97560 -0.16849 -1.06025 3.06972 1.04639 1.13006 -1.02315 -3.04648 -3.12438 1.00559 -1.01774 0.17760 -2.99650 -2.01448 1.09461 2.25606 -0.91803 2.91497 -1.27376 0.87475 -1.24523 0.84923 2.99774 0.84468 2.93913 -1.19554 -0.34522 2.76066 2.79890 -0.37841 3.12812 -0.00414 0.02081 -3.11146 -3.12338 -0.01321 -0.01815 3.09202 -1.44594 1.68191 0.67728 -2.47805 2.81852 -0.33681 -0.00843 3.13593 3.12351 -0.01531 0.00315 3.13592 -3.10756 0.02522 -0.00676 -3.13913 3.13206 -0.00031 0.00938 -3.14142 -3.12337 0.00901 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00006 0.00001 0.00004 -0.00004 0.00005 0.00000 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00007 -0.00002 0.00005 0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00006 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00005 0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00012 0.00006 0.00003 0.00009 0.00001 0.00004 0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00006 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00017 0.00016 -0.00010 0.00009 -0.00009 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0.00009 -0.00006 0.00034 0.00019 -0.00003 0.00008 -0.00005 0.00006 0.00001 -0.00010 0.00016 0.00005 -0.00002 0.00017 -0.00007 -0.00004 0.00005 -0.00007 0.00008 0.00004 0.00004 -0.00015 0.00012 0.00000 0.00019 -0.00015 0.00000 0.00012 0.00000 0.00000 -0.00006 0.00001 0.00006 0.00001 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00011 -0.00007 -0.00003 -0.00003 0.00013 -0.00014 0.00010 -0.00027 0.00029 -0.00003 -0.00016 0.00008 0.00010 -0.00039 0.00005 0.00005 -0.00007 0.00027 0.00004 0.00018 0.00010 -0.00013 -0.00024 0.00007 0.00024 -0.00024 -0.00001 0.00001 0.00007 -0.00009 0.00000 0.00002 -0.00002 -0.00008 -0.00006 0.00004 0.00011 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00035 -0.00033 -0.00055 0.00066 0.00061 0.00056 0.00027 -0.00009 -0.00064 -0.00045 -0.00074 -0.00058 -0.00070 -0.00023 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3.59752 2.66136 1.87994 2.35500 2.40777 2.66518 1.88322 2.35694 2.77287 2.61744 1.92943 2.96365 2.87616 2.09345 2.90470 2.08824 2.08540 2.08509 2.08231 2.84785 2.68050 2.68554 2.85720 2.07915 2.07786 2.66464 2.06897 2.67011 2.07207 2.67495 2.06977 2.67312 2.07012 2.07020 1.75208 1.91464 1.92408 2.09633 2.05827 2.12524 1.95753 1.95417 1.89309 1.92366 1.85234 1.87817 1.96084 1.88942 1.85983 1.94337 1.92220 1.88470 1.92507 1.87712 1.85292 1.96168 1.92324 1.92018 2.13283 1.96258 2.18732 2.11654 2.12936 2.03728 2.04967 2.15019 2.08279 1.94541 1.89622 1.83149 1.94725 1.91114 1.92904 2.10119 2.06115 2.12081 2.09742 2.10749 2.07786 2.09649 2.09218 2.09451 2.09721 2.09060 2.09534 2.09108 2.09707 2.09500 2.13566 1.93027 2.21718 -2.37931 1.75901 -0.29596 1.31222 -0.84043 -2.90393 0.01896 3.12979 -0.06879 3.06010 -1.32132 2.78868 0.71879 1.90657 -0.26661 -2.33650 -0.07791 3.06119 2.97399 -0.17010 -1.05883 3.07114 1.04776 1.13116 -1.02205 -3.04544 -3.12323 1.00674 -1.01664 0.17459 -2.99892 -2.01731 1.09237 2.25330 -0.92021 2.91299 -1.27561 0.87284 -1.24749 0.84710 2.99554 0.84273 2.93732 -1.19742 -0.34607 2.75977 2.79804 -0.37930 3.12810 -0.00421 0.02083 -3.11148 -3.12340 -0.01331 -0.01820 3.09188 -1.44586 1.68229 0.67746 -2.47757 2.81866 -0.33638 -0.00841 3.13599 3.12358 -0.01521 0.00320 3.13597 -3.10742 0.02535 -0.00679 -3.13912 3.13199 -0.00034 0.00937 -3.14147 -3.12337 0.00897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000021 0.009277 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.734058e-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 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 14 11 31 11 12 20 35 20 8 12 26 9 11 21 10 22 23 24 25 13 15 16 20 27 28 17 29 18 30 19 32 19 33 34 1.9039 1.9036 1.4084 0.9948 1.2462 1.2742 1.4103 0.9966 1.2472 1.4674 1.385 1.021 1.5681 1.5221 1.1078 1.537 1.1051 1.1036 1.1034 1.1019 1.507 1.4184 1.4211 1.5119 1.1002 1.0996 1.4101 1.0948 1.413 1.0965 1.4155 1.0953 1.4146 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 20 8 8 12 7 7 7 9 9 11 8 8 8 10 10 22 1 1 1 9 9 24 2 2 3 4 4 7 12 12 15 1 1 1 20 20 27 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 5 5 6 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 31 35 12 26 26 9 11 21 11 21 21 10 22 23 22 23 23 9 24 25 24 25 25 3 8 8 7 13 13 15 16 16 20 27 28 27 28 28 17 29 29 18 30 30 19 32 32 19 33 33 18 34 34 6 14 14 100.3767 109.6949 110.234 120.1181 117.9176 121.7802 112.1562 111.9782 108.4519 110.2226 106.1357 107.6045 112.3436 108.275 106.5623 111.3387 110.1374 107.9735 110.3008 107.5419 106.161 112.3985 110.2045 110.0134 122.1868 112.4597 125.3265 121.2685 121.9942 116.7371 117.4279 123.208 119.3329 111.4639 108.6471 104.9365 111.5588 109.5061 110.5305 120.3911 118.092 121.5146 120.174 120.7633 119.0386 120.1201 119.8732 120.0065 120.1621 119.7797 120.0562 119.8084 120.1526 120.0369 122.3615 110.5921 127.0416 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 14 14 14 10 10 10 31 31 35 35 12 12 12 26 26 26 8 8 26 26 7 7 7 11 11 11 21 21 21 7 7 9 9 21 21 8 8 8 22 22 22 23 23 23 4 4 7 7 12 12 16 16 12 12 15 15 1 1 27 27 28 28 13 13 29 29 13 13 30 30 15 15 32 32 16 16 33 1 1 1 1 1 1 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 14 14 14 11 11 20 20 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 24 25 20 27 28 3 8 6 14 9 11 21 9 11 21 4 13 4 13 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 1 24 25 1 24 25 1 24 25 15 16 15 16 17 29 17 29 18 30 18 30 5 6 5 6 5 6 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -136.3044 100.8053 -16.9245 75.1588 -48.1667 -166.4023 1.0992 179.304 -3.9189 175.337 -75.6779 159.7935 41.2071 109.1645 -15.3641 -133.9506 -4.4765 175.3804 170.4896 -9.6536 -60.7478 175.882 59.9537 64.7479 -58.6224 -174.5506 -179.0137 57.616 -58.3122 10.1755 -171.6868 -115.4212 62.7166 129.2628 -52.5994 167.0155 -72.9812 50.1196 -71.3463 48.657 171.7578 48.3967 168.4 -68.4992 -19.7794 158.1743 160.3649 -21.6814 179.2283 -0.2373 1.1923 -178.2734 -178.9562 -0.7568 -1.0397 177.1597 -82.8462 96.3664 38.8054 -141.982 161.4894 -19.298 -0.4832 179.6755 178.9638 -0.8774 0.1802 179.6753 -178.0501 1.4449 -0.3874 -179.8589 179.4536 -0.0179 0.5376 -179.9902 -178.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622374 0.000000 5.303041 2.239098 0.000000 6.281280 4.689782 4.621113 0.000000 3.157527 5.545644 7.004674 6.286976 0.000000 3.509665 7.311984 8.461900 7.927903 2.240257 0.000000 4.751656 2.704201 3.537037 2.277360 4.763836 6.654416 0.000000 4.109284 2.404268 2.468836 2.778106 5.089119 6.665768 1.471049 0.000000 2.680193 3.139672 3.337422 3.778966 4.161781 5.390833 2.515542 1.543691 0.000000 1.820689 3.050015 4.062875 4.811169 3.050985 4.423855 3.007858 2.559578 1.520353 0.000000 4.581209 1.379115 1.203503 3.952580 5.911117 7.508123 2.456785 1.531393 2.516499 3.097333 0.000000 5.844922 3.998797 4.500115 1.217629 5.505786 7.357278 1.404535 2.498052 3.526503 4.216155 3.599176 0.000000 6.730412 4.803060 5.718926 2.410938 5.692245 7.693643 2.439537 3.820187 4.735711 5.085429 4.752183 1.495489 0.000000 1.807241 5.455450 6.655444 7.373394 2.352342 2.450301 5.638407 5.382319 4.132942 2.830203 5.800276 6.717468 7.275978 0.000000 8.079056 5.649324 6.399084 3.025115 7.058099 9.076579 3.552654 4.842912 5.953358 6.390769 5.582855 2.488090 1.401655 8.647121 0.000000 6.490385 5.211401 6.501377 3.521739 4.833655 6.870551 3.020045 4.433629 4.992550 4.976446 5.403037 2.523636 1.401094 6.704543 2.432991 0.000000 9.055930 6.687255 7.660062 4.370947 7.623146 9.671445 4.733738 6.110586 7.136448 7.392687 6.803102 3.776169 2.419609 9.408149 1.397699 2.802946 0.000000 7.677496 6.325194 7.746919 4.725839 5.634334 7.646014 4.350205 5.793136 6.359811 6.215804 6.658291 3.799046 2.418604 7.668007 2.801984 1.397456 2.425246 0.000000 8.879504 6.981897 8.257337 5.067952 7.006202 9.032882 5.054548 6.509857 7.309059 7.317358 7.269381 4.286046 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0.94600 0.89382 0.78053 0.16029 -0.01151 0.19741 1.17439 0.81413 0.75671 0.50195 0.92350 0.91487 0.78254 -0.00416 0.14356 0.21193 1.17440 0.81415 0.75796 0.51370 0.92337 0.91091 0.78206 0.01946 0.11390 0.21977 1.17461 0.81400 0.81262 0.17211 0.79025 0.87427 0.79814 0.07581 0.09407 0.13633 0.48902 0.20311 0.50716 0.25608 0.50638 0.23532 0.50819 0.18651 0.50144 0.19742 0.49055 0.16242 0.50066 0.21621 0.49786 0.20740 0.51439 0.22337 0.51851 0.23399 0.46745 0.14399 0.51799 0.24443 0.51875 0.24781 0.51803 0.24529 0.47045 0.14737 0.9461 2.3650 5.4053 5.9754 -128.4519 -129.5695 -125.4915 11.8819 -2.0792 -2.1914 -0.6142 -1.7319 2.3461 11.8819 -2.0792 -2.1914 186.1770 99.9454 29.7700 60.7311 -16.4779 76.4517 -2.7947 -22.8717 35.3028 -8.8704 -6699.5716 -3346.1133 -569.3834 79.4101 -234.7147 -131.2569 -28.2169 -50.2456 -126.0215 -1806.0180 -1341.0466 -532.0840 114.6160 -5.6098 -62.4879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469504 0.000000 5.335191 2.325192 0.000000 5.310797 4.803454 5.138169 0.000000 3.407855 5.365542 6.463414 4.453022 0.000000 3.644378 7.432532 8.088238 5.605944 2.329702 0.000000 4.686868 2.620617 3.663016 2.318124 3.801264 5.694227 0.000000 4.259652 2.436846 2.462394 2.789994 4.521357 6.144897 1.467362 0.000000 2.831599 3.503571 3.095507 3.264701 4.010644 5.196724 2.519488 1.568144 0.000000 1.903938 3.575107 3.707793 4.285580 3.217115 4.522257 3.049803 2.579535 1.537002 0.000000 4.904059 1.408398 1.246213 4.233449 5.441802 7.230850 2.478225 1.522074 2.534934 3.082744 0.000000 5.158104 3.976162 4.852508 1.274175 3.789076 5.400307 1.384997 2.472026 3.204179 3.877591 3.750317 0.000000 5.996546 4.779228 6.108030 2.435036 3.717485 5.399834 2.463205 3.829355 4.511312 4.841712 4.919715 1.507017 0.000000 1.903645 6.100394 6.609410 5.921130 2.403078 2.472537 5.182879 5.266594 4.149268 2.924807 5.931116 5.509519 5.884300 0.000000 7.083163 6.072815 7.265768 2.869211 4.730918 6.024113 3.714338 4.959671 5.616049 6.096235 6.129898 2.500471 1.418436 6.944188 0.000000 6.075873 4.719493 6.448445 3.705577 3.319508 5.292546 2.944386 4.388083 5.005380 4.913931 5.205410 2.576146 1.421112 5.604180 2.450814 0.000000 8.083357 7.078476 8.497699 4.269581 5.315610 6.518605 4.898034 6.238795 6.876186 7.176798 7.319218 3.808993 2.454381 7.662519 1.410078 2.828179 0.000000 7.218081 5.962071 7.813855 4.871929 4.110049 5.847738 4.345894 5.797460 6.389162 6.205980 6.567860 3.860537 2.456531 6.473353 2.826302 1.412961 2.448537 0.000000 8.147972 7.033578 8.740639 5.101251 5.055602 6.443056 5.154720 6.593763 7.210294 7.228228 7.509858 4.343600 2.838003 7.458502 2.448506 2.450703 1.415503 1.414560 0.000000 2.831282 6.325297 7.067570 5.210402 1.410295 1.247228 4.844323 5.261435 4.350528 3.460677 6.203222 4.814293 4.926841 1.511937 5.810970 4.689969 6.413922 5.418596 6.244905 0.000000 4.974506 3.207094 2.736642 2.514714 5.331959 6.767299 2.099839 1.107786 2.156810 3.497381 2.136311 2.638217 4.105201 6.120104 4.995196 4.944080 6.355988 6.318333 6.923406 6.018040 0.000000 3.135398 3.955357 2.833659 4.014791 5.013441 5.977384 3.447335 2.183365 1.105076 2.195375 2.745513 4.147389 5.533216 4.771448 6.577163 6.085194 7.881238 7.477710 8.277569 5.178025 2.444805 0.000000 2.906672 4.376973 4.072933 2.660581 3.779453 4.641159 2.731463 2.159515 1.103551 2.179010 3.459651 2.906235 4.187613 4.111186 5.108586 4.872940 6.384599 6.198931 6.855297 4.013022 2.422272 1.786518 0.000000 2.471611 3.276096 3.303728 5.156731 4.028582 5.410602 3.600509 2.966329 2.207335 1.103402 2.897173 4.662631 5.617085 3.464837 6.939425 5.556364 7.997287 6.834400 7.956125 4.278887 3.925553 2.506090 3.106169 0.000000 2.450936 3.472399 4.246072 4.071541 2.325826 4.065310 2.648195 2.751078 2.178638 1.101913 3.352420 3.404442 4.086656 2.712007 5.394452 3.951402 6.353997 5.187190 6.271479 2.923837 3.756852 3.101079 2.576035 1.806637 0.000000 5.067586 2.155531 3.829414 3.237498 3.863766 6.000334 1.020998 2.144407 3.196692 3.336117 2.583755 2.109535 2.650524 5.327130 4.000057 2.651487 4.984972 3.988298 4.982967 5.048580 2.916474 4.109935 3.581593 3.678007 2.743011 0.000000 2.484696 5.682997 6.435171 6.290586 2.550180 3.280096 5.155290 5.306979 4.389851 2.956574 5.734990 5.679350 5.971538 1.100228 7.147985 5.473183 7.805433 6.308601 7.439325 2.172318 6.279371 5.043109 4.582919 3.218643 2.585623 5.092786 0.000000 2.431443 7.135158 7.507362 6.848948 3.324650 2.652675 6.255062 6.268508 5.039375 3.860666 6.918366 6.528596 6.885374 1.099559 7.870488 6.609981 8.539668 7.394178 8.329139 2.145973 7.078079 5.531068 4.944801 4.311061 3.784922 6.425103 1.807782 0.000000 7.294803 6.436601 7.315796 2.521130 5.339391 6.405133 3.989546 5.011996 5.644988 6.365795 6.277687 2.654330 2.161752 7.382275 1.094838 3.431860 2.191104 3.920717 3.450508 6.276425 4.815441 6.497898 5.026341 7.250027 5.821528 4.488554 7.701152 8.278304 0.000000 5.482745 4.002925 5.857316 4.049054 2.908086 5.134706 2.676318 4.013079 4.562232 4.223127 4.623567 2.825402 2.194537 4.987342 3.451052 1.096515 3.924127 2.168615 3.436946 4.314363 4.773448 5.632004 4.634982 4.730425 3.206703 2.135228 4.693152 6.027813 4.342969 0.000000 6.089997 0.994830 2.410469 5.762418 6.197506 8.261843 3.612706 3.301057 4.268504 4.248417 1.979307 4.960527 5.728088 6.747912 7.009446 5.587843 7.973459 6.761951 7.867878 7.113403 3.983029 4.550669 5.222943 3.723172 4.238646 3.107590 6.237296 7.740879 7.380255 4.823653 0.000000 8.978002 8.074078 9.400619 4.925031 6.261035 7.235213 5.849694 7.129514 7.756724 8.147139 8.253681 4.674166 3.445156 8.575806 2.174039 3.923446 1.095275 3.441536 2.180355 7.266935 7.132251 8.723671 7.185005 9.002593 7.364751 6.004308 8.785235 9.407056 2.527999 5.019316 8.967614 0.000000 7.551313 6.273587 8.280896 5.832675 4.355623 6.126045 5.015451 6.433628 6.975921 6.577631 7.042939 4.748022 3.447538 6.604312 3.921693 2.175777 3.442153 1.095458 2.180191 5.641038 7.072503 8.066181 6.887356 7.098275 5.503808 4.491981 6.292727 7.482419 5.016000 2.489414 6.981789 4.348101 0.000000 9.080513 8.003269 9.787299 6.171722 5.865822 7.113861 6.228407 7.675131 8.277232 8.226772 8.551561 5.438959 3.933502 8.249743 3.441309 3.442853 2.182109 2.180019 1.095500 7.000311 8.014870 9.352052 7.917150 8.936811 7.237404 6.000674 8.201251 9.065217 4.359862 4.338371 8.799589 2.513524 2.511597 0.000000 4.207454 5.813467 6.983558 4.186200 0.996551 2.426393 3.914453 4.833961 4.492153 3.972399 5.896959 3.564091 3.200415 3.277906 4.006027 2.875506 4.473962 3.496994 4.260077 1.988516 5.515357 5.535655 4.085563 4.856417 3.081330 4.032085 3.518866 4.097894 4.646269 2.797946 6.702541 5.369970 3.867788 5.051470 0.000000 0.3198406 0.2331775 0.1583555 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10462 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1331.62739062812 -1331.46713310019 0.160257527925 -1331.90296229959 -0.435829199401 -1331.83713897337 0.065823326223 -1332.03755129830 -0.200412324928 -1332.08889117623 -0.051339877931 -1332.08950675631 -0.000615580080 -1332.08996685001 -0.000460093703 -1332.09000040396 -0.000033553946 -1332.09007576237 -0.000075358416 -1332.09007321798 0.000002544396 -1332.09007652691 -0.000003308930 -1332.09007649722 0.000000029683 -1332.09007657040 -0.000000073177 -1332.09007657614 -0.000000005740 -1332.09007657643 -0.000000000287 -1332.09007657644 -0.000000000014 -1332.09007657643 0.000000000010 -1332.09007658 18 1.327795539152e+03 -6.410348420257e+03 2.110606366433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72212152e-01 9.30449873e-01 2.12660840e+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 31 32 33 34 35 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016130732 -0.026450917 -0.021844800 -0.001057029 0.019539723 0.024896543 0.002288808 -0.068680655 -0.018159214 0.023288165 -0.028520670 -0.062542616 0.030064930 0.000506833 0.011769050 -0.046666254 0.037480250 -0.040960832 -0.003372905 0.000040877 -0.006813355 0.011843901 -0.010258193 -0.010062416 0.001726852 -0.003088870 -0.016122607 0.017299292 0.005229563 0.017473528 0.001863617 0.046130351 0.000024808 -0.027329916 0.018725157 0.056963560 -0.004089450 -0.009058262 -0.003966609 -0.023637121 0.009166289 0.023601688 0.006774101 -0.005470354 -0.003779661 -0.007651892 0.000596207 0.002079920 0.010292716 -0.002431760 0.000204716 -0.004287248 0.009155324 0.003075083 0.005249351 0.009511553 0.004839908 0.024200082 -0.014856225 0.032251881 -0.006019467 0.010309457 0.017022031 0.001280400 0.001318157 0.003080743 0.000273290 -0.001686546 0.004991210 -0.002109270 0.000372284 -0.004509143 -0.003349417 -0.004490988 -0.003411956 0.003632520 0.001811889 0.003432049 0.002169527 0.000644104 -0.005263997 0.008708875 0.001821854 -0.003680195 -0.000036490 -0.001950374 -0.001089572 -0.004675887 -0.000088531 -0.000738659 0.000355146 -0.001063945 -0.004274953 0.003860908 -0.000255081 0.000615876 -0.001880653 0.003880097 0.001057591 0.001956711 0.003002060 0.001428208 -0.004835460 -0.000890653 -0.001587807 0.068680655 0.017277135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.12117090275 -1332.12118221993 -0.000011317180 -1332.12118193678 0.000000283157 -1332.12118232313 -0.000000386348 -1332.12118234746 -0.000000024332 -1332.12118235681 -0.000000009350 -1332.12118235730 -0.000000000491 -1332.12118235734 -0.000000000036 -1332.12118235732 0.000000000012 -1332.12118236 9 1.326695409532e+03 -6.486690542839e+03 2.149483549068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093083 -18.839683 -18.820168 -18.791548 -18.776221 -18.742114 -14.039732 -10.063447 -10.048934 -10.012896 -9.978145 -9.951140 -9.937149 -9.932742 -9.931959 -9.928588 -9.928145 -9.924979 -9.922511 -9.918685 -7.693262 -5.717086 -5.712135 -5.701670 -1.043022 -1.023443 -0.964031 -0.956693 -0.945766 -0.862907 -0.797652 -0.756862 -0.733675 -0.704752 -0.695313 -0.680784 -0.628845 -0.596438 -0.586792 -0.567185 -0.556592 -0.543302 -0.530618 -0.513860 -0.481797 -0.456323 -0.451558 -0.444165 -0.435165 -0.432560 -0.421952 -0.416482 -0.412333 -0.406940 -0.401105 -0.393763 -0.392325 -0.382701 -0.373327 -0.364641 -0.359995 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0.737706 0.755052 0.771246 0.779191 0.795595 0.800813 0.809052 0.825317 0.833384 0.837032 0.861586 0.886514 0.894895 0.906735 0.924065 0.938030 0.951703 0.964116 0.969039 0.984576 1.007462 1.020535 1.032386 1.048488 1.079640 1.091330 1.104113 1.118669 1.135266 1.151545 1.167699 1.190884 1.198457 1.247466 1.277363 1.310916 1.346267 1.357180 1.483243 1.501791 1.563295 1.607168 1.629411 1.678524 1.708504 5.137625 5.148047 5.236433 7.402163 22.273737 22.346723 22.383730 22.486095 22.535246 22.537552 22.571367 22.579497 22.593470 22.644251 22.649636 22.666756 22.758252 31.506606 41.430281 41.435534 41.504310 41.512604 41.561584 191.638650 121.096347 29.116257 29.116420 29.116800 29.117156 29.117579 22.044602 15.956700 15.958539 15.956740 15.957913 15.955853 15.953733 15.957068 15.954619 15.955679 15.956184 15.955723 15.954471 15.957009 18.393851 17.453665 17.461227 17.474770 2.507968 2.515297 2.845891 2.419701 2.857608 2.108153 1.504444 1.630805 1.656017 1.609694 1.617041 1.687053 1.896851 1.794694 1.721334 1.519114 1.743499 1.719355 1.608733 1.359271 1.280166 1.563393 1.282745 1.675436 1.655232 1.966478 1.595082 1.631798 1.445198 1.515108 1.568785 1.406741 1.281760 1.465175 1.908431 1.829368 1.966848 2.127193 1.440288 1.416054 1.551634 1.378061 1.492256 1.464816 2.333475 2.209955 2.001885 2.428661 1.403568 1.312674 2.154219 2.030841 2.359047 1.943908 1.687565 2.295944 2.324679 1.393891 1.866411 1.922244 1.942404 1.858362 1.547456 1.451800 1.621828 1.293032 1.564374 1.578074 1.790025 1.501445 1.718231 1.555139 1.365472 1.691528 1.534016 1.421477 1.414207 1.414255 1.369626 1.765439 1.524292 1.603084 1.749179 1.434264 1.087655 1.565534 1.406928 1.675453 1.820065 1.602789 1.364177 1.516171 1.439170 1.457334 1.556946 1.905631 1.847331 1.490928 2.032203 1.624748 1.543270 1.585428 1.602083 1.479070 1.491910 1.658041 1.781637 2.184432 2.077719 1.961363 1.569783 1.831689 1.906043 2.112262 2.040616 1.937225 2.039838 2.000565 2.211746 2.109934 2.390791 1.904407 3.016614 1.989913 2.864370 1.992339 2.559843 2.380687 2.775060 2.576887 2.462434 2.407671 2.483994 2.377765 3.027143 2.642122 2.127212 2.269826 2.301049 2.451045 2.506896 2.648441 2.691413 2.399273 2.459239 2.574955 2.825533 2.630203 2.496605 2.818560 2.705779 2.894234 2.598123 2.677008 2.842102 2.826480 2.903105 2.895555 2.924044 2.750913 2.932066 3.051890 2.953808 2.910577 2.899508 2.940986 2.993381 3.026195 2.928500 2.747509 2.739517 2.814623 2.715424 2.674533 2.836463 2.812618 2.785153 2.645725 2.760807 3.057350 2.765826 2.903816 2.895264 2.960070 3.755439 4.782727 4.907111 5.137504 5.171120 5.171821 13.881807 13.845232 13.869429 29.715761 57.410348 57.405373 57.406519 57.409404 57.405131 57.405202 57.389392 57.401042 57.393476 57.380408 57.390386 57.396641 57.381263 80.073672 105.853298 105.854563 105.844739 105.842073 105.843864 495.186344 1.326695409532D+03 PT6049.600S 2017-12-17T20:01:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.243579 -0.442981 -0.175879 -0.219275 -0.433880 -0.187494 -0.426147 -0.160665 -0.378820 -0.733612 0.149243 0.121504 0.300382 -0.774101 -0.386445 -0.406622 -0.219952 -0.219412 -0.229678 0.257795 0.307868 0.236758 0.258302 0.305298 0.301142 0.347037 0.283133 0.294739 0.262244 0.247495 0.388559 0.237587 0.233438 0.236680 0.382182 0.00000 -18.74211 -14.03973 -10.06345 -10.04893 -10.01290 -9.97815 -9.95114 -9.93715 -9.93274 -9.93196 -9.92859 -9.92815 -9.92498 -9.92251 -9.91868 -7.69326 -5.71709 -5.71214 -5.70167 -1.04302 -1.02344 -0.96403 -0.95669 -0.94577 -0.86291 -0.79765 -0.75686 -0.73368 -0.70475 -0.69531 -0.68078 -0.62884 -0.59644 -0.58679 -0.56719 -0.55659 -0.54330 -0.53062 -0.51386 -0.48180 -0.45632 -0.45156 -0.44417 -0.43516 -0.43256 -0.42195 -0.41648 -0.41233 -0.40694 -0.40111 -0.39376 -0.39232 -0.38270 -0.37333 -0.36464 -0.36000 -0.35154 -0.34268 -0.33763 -0.32876 -0.32342 -0.31931 -0.31770 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1.03239 1.04849 1.07964 1.09133 1.10411 1.11867 1.13527 1.15154 1.16770 1.19088 1.19846 1.24747 1.27736 1.31092 1.34627 1.35718 1.48324 1.50179 1.56330 1.60717 1.62941 1.67852 1.70850 5.13762 5.14805 5.23643 7.40216 22.27374 22.34672 22.38373 22.48609 22.53525 22.53755 22.57137 22.57950 22.59347 22.64425 22.64964 22.66676 22.75825 31.50661 41.43028 41.43553 41.50431 41.51260 41.56158 191.63865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09308 -18.83968 -18.82017 -18.79155 -18.77622 -18.74211 -14.03973 -10.06345 -10.04893 -10.01290 -9.97815 -9.95114 -9.93715 -9.93274 -9.93196 -9.92859 -9.92815 -9.92498 -9.92251 -9.91868 -7.69326 -5.71709 -5.71214 -5.70167 -1.04302 -1.02344 -0.96403 -0.95669 -0.94577 -0.86291 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74108 1.22730 0.97839 1.00794 1.08136 0.87387 1.80100 1.78978 1.80318 0.21085 0.21277 0.21056 0.72778 0.58234 0.75570 0.67421 0.39951 0.72174 1.13235 0.85942 0.95104 0.88583 1.25621 1.19298 1.00034 0.50436 0.43741 0.22858 1.13255 0.85912 0.97964 0.85217 1.02331 1.05385 1.29499 0.34535 0.22364 0.44450 1.13252 0.85919 0.97108 0.86814 1.11537 1.22383 1.03693 0.41292 0.42284 0.23374 1.13236 0.85941 0.95125 0.89609 1.00415 1.22550 1.21519 0.21970 0.46920 0.46420 1.13256 0.85913 0.98098 0.84852 1.29314 1.03969 1.03664 0.44624 0.28636 0.29146 1.15913 0.83113 0.81918 0.73645 1.09938 1.02402 0.99700 0.37717 0.23356 0.15873 1.17432 0.81409 0.73369 0.59999 0.88815 0.81377 0.91032 0.07008 0.03965 0.08707 1.17431 0.81417 0.72657 0.63399 0.82899 0.93162 0.89619 0.05574 0.15695 0.14461 1.17432 0.81420 0.71300 0.81400 0.83627 0.92296 0.88289 0.15950 0.20551 0.17966 1.17468 0.81385 0.80792 0.27245 0.73125 0.86856 0.81996 0.16551 0.11512 0.09607 1.17452 0.81400 0.78957 0.25014 0.78296 0.86009 0.85155 0.15664 0.10533 0.05439 1.17436 0.81388 0.75281 0.47225 0.85316 0.85971 0.88991 0.02411 0.04487 -0.14024 1.17429 0.81420 0.71766 0.81348 0.91470 0.81936 0.93148 0.20456 0.13700 0.22262 1.17440 0.81401 0.75566 0.56621 0.82884 0.86356 0.91214 0.13505 0.11194 0.18891 1.17438 0.81401 0.75038 0.56417 0.86294 0.87076 0.87927 0.21354 0.13397 0.11634 1.17442 0.81414 0.75620 0.53150 0.85278 0.86521 0.88641 0.19519 0.08424 0.06210 1.17441 0.81413 0.75498 0.52677 0.83879 0.86706 0.89886 0.10111 0.09899 0.17457 1.17444 0.81416 0.75875 0.52768 0.83751 0.87902 0.87917 0.13493 0.17651 0.04211 1.17472 0.81404 0.81410 0.19653 0.82744 0.80560 0.78153 0.08254 0.10681 0.10713 0.50231 0.18910 0.51034 0.24155 0.50655 0.21727 0.51253 0.21405 0.50476 0.19332 0.48618 0.15735 0.50509 0.21587 0.50382 0.20698 0.50936 0.21248 0.51547 0.24700 0.46833 0.13776 0.51490 0.24880 0.51523 0.24858 0.51498 0.24868 0.46848 0.12943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.200653 -0.448521 -0.209112 -0.276553 -0.437055 -0.214733 -0.435756 -0.131125 -0.363137 -0.702312 0.134637 0.160800 0.255184 -0.749349 -0.350711 -0.379771 -0.222189 -0.249672 -0.224272 0.289570 0.308588 0.248110 0.276174 0.273425 0.301911 0.356474 0.279042 0.289201 0.278162 0.237530 0.393907 0.236296 0.236185 0.236336 0.402083 0.00000 7.70427863e-01 3.71528813e-01 2.40410464e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9582 0.9443 6.1106 6.4858 -122.5294 -129.8756 -123.2091 7.7743 -5.6965 0.5057 2.6753 -4.6709 1.9956 7.7743 -5.6965 0.5057 82.1173 41.0814 58.0439 87.5662 39.6899 15.5591 25.9628 -33.1359 50.1158 -18.7036 -4406.4137 -4098.7232 -822.4880 -385.5627 -324.3820 -343.1712 163.8118 -187.3085 27.9395 -1285.3231 -920.7785 -641.2704 63.1370 -75.6095 -82.4903 0 -1332.1211824 6.976E-9 2.64E-5 1.9889979,-3.4726776,1.4836797,5.7800202,-4.2351936,0.3759944 C01 [X(C13H15N1O5S1)] 0.7704279 0.3715288 2.4041046 @ 0.000022522 -0.000021995 -0.000007838 0.000014085 0.000023738 -0.000038040 -0.000017244 -0.000033579 -0.000025954 0.000002231 -0.000000888 0.000054705 0.000049563 0.000000419 0.000027016 -0.000005784 0.000029700 -0.000022774 -0.000087105 -0.000076740 0.000086091 0.000077847 -0.000003539 -0.000005253 -0.000035477 -0.000003547 -0.000047813 -0.000073559 0.000022719 0.000036082 0.000007995 0.000041312 0.000050071 0.000019343 0.000011348 -0.000102155 -0.000001734 -0.000000954 0.000007961 -0.000024711 0.000023063 0.000018385 0.000005205 0.000006945 -0.000000049 -0.000018030 0.000014628 0.000012206 0.000001727 -0.000010440 -0.000009834 0.000001819 0.000005324 -0.000003129 -0.000002451 0.000000894 0.000007597 -0.000013963 -0.000012994 -0.000014905 -0.000009456 -0.000011416 -0.000009840 0.000023972 -0.000020612 0.000027207 0.000000165 0.000001308 0.000010288 0.000010636 0.000001573 -0.000015424 0.000013015 -0.000009583 -0.000001106 0.000019550 0.000013543 0.000000239 -0.000007844 -0.000001744 -0.000001510 0.000010191 0.000005861 -0.000003931 0.000005561 -0.000002959 -0.000001816 -0.000002275 -0.000003833 -0.000009924 0.000001065 0.000006747 -0.000005999 0.000000357 -0.000001374 -0.000002145 0.000002714 0.000004715 -0.000000793 -0.000000620 0.000000718 -0.000000500 0.000010692 0.000001639 -0.000007115 282.2077999999998 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235200 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2077999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10669.inp" -scrdir="/scratch/" chk=000235200-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 000235200 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000057 0.102696 0.029151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.3903846980 238 552 238 78 78 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469504 0.000000 5.335191 2.325193 0.000000 5.310797 4.803454 5.138169 0.000000 3.407856 5.365543 6.463415 4.453022 0.000000 3.644378 7.432532 8.088238 5.605944 2.329702 0.000000 4.686868 2.620616 3.663016 2.318124 3.801264 5.694227 0.000000 4.259653 2.436846 2.462394 2.789994 4.521357 6.144897 1.467362 0.000000 2.831599 3.503572 3.095507 3.264701 4.010645 5.196724 2.519487 1.568144 0.000000 1.903938 3.575108 3.707794 4.285580 3.217115 4.522257 3.049803 2.579535 1.537002 0.000000 4.904059 1.408398 1.246214 4.233449 5.441802 7.230850 2.478225 1.522074 2.534934 3.082744 0.000000 5.158104 3.976162 4.852508 1.274175 3.789076 5.400307 1.384997 2.472026 3.204179 3.877590 3.750317 0.000000 5.996546 4.779228 6.108031 2.435036 3.717485 5.399834 2.463205 3.829355 4.511312 4.841712 4.919715 1.507017 0.000000 1.903645 6.100394 6.609410 5.921130 2.403078 2.472536 5.182879 5.266594 4.149268 2.924807 5.931116 5.509519 5.884300 0.000000 7.083163 6.072814 7.265768 2.869211 4.730917 6.024113 3.714337 4.959671 5.616048 6.096234 6.129897 2.500471 1.418435 6.944188 0.000000 6.075873 4.719492 6.448445 3.705577 3.319508 5.292546 2.944386 4.388083 5.005380 4.913931 5.205410 2.576146 1.421111 5.604181 2.450814 0.000000 8.083357 7.078476 8.497700 4.269581 5.315610 6.518605 4.898034 6.238794 6.876186 7.176798 7.319218 3.808993 2.454381 7.662519 1.410078 2.828179 0.000000 7.218082 5.962072 7.813856 4.871929 4.110050 5.847739 4.345895 5.797460 6.389162 6.205981 6.567860 3.860537 2.456531 6.473353 2.826302 1.412961 2.448537 0.000000 8.147973 7.033578 8.740639 5.101251 5.055602 6.443057 5.154721 6.593763 7.210294 7.228228 7.509857 4.343600 2.838003 7.458503 2.448506 2.450703 1.415504 1.414560 0.000000 2.831282 6.325297 7.067570 5.210401 1.410295 1.247229 4.844323 5.261435 4.350527 3.460676 6.203221 4.814292 4.926840 1.511937 5.810970 4.689969 6.413922 5.418595 6.244904 0.000000 4.974506 3.207093 2.736642 2.514714 5.331959 6.767299 2.099839 1.107785 2.156809 3.497381 2.136311 2.638217 4.105202 6.120104 4.995196 4.944079 6.355987 6.318333 6.923406 6.018039 0.000000 3.135398 3.955357 2.833659 4.014791 5.013441 5.977385 3.447335 2.183365 1.105077 2.195375 2.745514 4.147389 5.533217 4.771448 6.577163 6.085194 7.881238 7.477711 8.277569 5.178025 2.444805 0.000000 2.906673 4.376972 4.072933 2.660581 3.779453 4.641159 2.731462 2.159515 1.103551 2.179009 3.459651 2.906235 4.187613 4.111186 5.108585 4.872939 6.384599 6.198931 6.855297 4.013021 2.422272 1.786518 0.000000 2.471611 3.276096 3.303728 5.156731 4.028582 5.410602 3.600509 2.966330 2.207336 1.103403 2.897172 4.662631 5.617085 3.464837 6.939425 5.556364 7.997287 6.834400 7.956125 4.278887 3.925552 2.506090 3.106169 0.000000 2.450936 3.472399 4.246072 4.071542 2.325827 4.065311 2.648195 2.751078 2.178638 1.101913 3.352420 3.404442 4.086657 2.712007 5.394453 3.951402 6.353997 5.187191 6.271480 2.923837 3.756852 3.101079 2.576035 1.806636 0.000000 5.067586 2.155531 3.829414 3.237498 3.863766 6.000335 1.020998 2.144406 3.196692 3.336116 2.583754 2.109535 2.650524 5.327130 4.000056 2.651487 4.984973 3.988299 4.982967 5.048579 2.916473 4.109935 3.581592 3.678007 2.743011 0.000000 2.484696 5.682997 6.435171 6.290585 2.550180 3.280096 5.155290 5.306979 4.389851 2.956574 5.734989 5.679350 5.971537 1.100229 7.147985 5.473183 7.805433 6.308601 7.439325 2.172318 6.279370 5.043109 4.582919 3.218643 2.585622 5.092786 0.000000 2.431443 7.135158 7.507362 6.848947 3.324650 2.652675 6.255061 6.268508 5.039375 3.860666 6.918366 6.528596 6.885374 1.099559 7.870488 6.609981 8.539668 7.394178 8.329139 2.145973 7.078078 5.531068 4.944801 4.311061 3.784922 6.425103 1.807783 0.000000 7.294803 6.436600 7.315796 2.521130 5.339390 6.405133 3.989546 5.011996 5.644987 6.365794 6.277687 2.654329 2.161752 7.382275 1.094838 3.431859 2.191104 3.920716 3.450507 6.276424 4.815441 6.497898 5.026341 7.250027 5.821528 4.488554 7.701151 8.278303 0.000000 5.482746 4.002925 5.857316 4.049054 2.908086 5.134707 2.676319 4.013079 4.562233 4.223128 4.623567 2.825402 2.194537 4.987343 3.451052 1.096515 3.924127 2.168616 3.436946 4.314363 4.773448 5.632005 4.634982 4.730426 3.206704 2.135228 4.693152 6.027813 4.342969 0.000000 6.089997 0.994830 2.410469 5.762418 6.197506 8.261843 3.612705 3.301057 4.268504 4.248417 1.979306 4.960527 5.728088 6.747913 7.009445 5.587843 7.973459 6.761951 7.867878 7.113402 3.983029 4.550669 5.222943 3.723171 4.238646 3.107590 6.237295 7.740878 7.380254 4.823653 0.000000 8.978003 8.074078 9.400620 4.925032 6.261035 7.235213 5.849695 7.129514 7.756724 8.147139 8.253681 4.674166 3.445156 8.575807 2.174040 3.923447 1.095275 3.441536 2.180355 7.266935 7.132251 8.723672 7.185005 9.002593 7.364752 6.004308 8.785235 9.407056 2.527999 5.019316 8.967614 0.000000 7.551313 6.273587 8.280896 5.832675 4.355623 6.126046 5.015451 6.433627 6.975921 6.577631 7.042939 4.748022 3.447537 6.604313 3.921693 2.175777 3.442153 1.095457 2.180190 5.641038 7.072503 8.066181 6.887356 7.098275 5.503808 4.491981 6.292727 7.482419 5.015999 2.489414 6.981789 4.348101 0.000000 9.080513 8.003268 9.787299 6.171723 5.865821 7.113861 6.228407 7.675131 8.277232 8.226772 8.551560 5.438958 3.933501 8.249743 3.441309 3.442853 2.182110 2.180018 1.095500 7.000311 8.014869 9.352052 7.917150 8.936811 7.237404 6.000674 8.201250 9.065216 4.359861 4.338371 8.799588 2.513524 2.511596 0.000000 4.207454 5.813466 6.983558 4.186199 0.996551 2.426394 3.914452 4.833960 4.492153 3.972399 5.896959 3.564090 3.200415 3.277907 4.006027 2.875505 4.473961 3.496994 4.260077 1.988516 5.515356 5.535655 4.085563 4.856418 3.081330 4.032085 3.518866 4.097894 4.646268 2.797946 6.702541 5.369969 3.867787 5.051470 0.000000 C13H15NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2077999999998 AuxInfo=1/0/N:19,17,18,15,16,9,10,14,13,8,20,12,11,7,5,6,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,12.3,13.3,16.1,17.1,19.1/rA:35SOO1O1OO1NCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s3s8;s4s7;s12;s1;s13;s13;s15;s16;s17s18;s5s6s14;s8;s9;s9;s10;s10;s7;s14;s14;s15;s16;s2;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3198405 0.2331775 0.1583555 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= 11935 NPrTT= 60495 LenC2= 10462 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1331.65395094504 -1331.35450567526 0.299445269782 -1331.89696775471 -0.542462079448 -1331.81049853011 0.086469224595 -1332.07932696134 -0.268828431227 -1332.11969637292 -0.040369411578 -1332.12047420449 -0.000777831572 -1332.12107700007 -0.000602795580 -1332.12113317347 -0.000056173395 -1332.12113902710 -0.000005853632 -1332.12125567754 -0.000116650440 -1332.12125573499 -0.000000057446 -1332.12125587249 -0.000000137506 -1332.12125606320 -0.000000190708 -1332.12125609939 -0.000000036189 -1332.12125609999 -0.000000000599 -1332.12125610011 -0.000000000126 -1332.12125610014 -0.000000000025 -1332.12125610012 0.000000000023 -1332.12125610 19 1.326695077865e+03 -6.486690040934e+03 2.149483322271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295740. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.45D+02 9.89D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.23D+02 2.65D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-01 7.79D-02. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.30D-04 1.28D-03. 86 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 5.70D-08 2.45D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.61D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.18D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.216 -25.616 162.857 4.452 -5.700 156.240 367.888 -64.134 269.144 15.705 -10.826 345.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3031S 2017-12-17T20:14:45.000+01:00 -88.09307 -18.83969 -18.82018 -18.79156 -18.77623 -18.74212 -14.03973 -10.06345 -10.04894 -10.01290 -9.97815 -9.95114 -9.93715 -9.93274 -9.93197 -9.92859 -9.92814 -9.92499 -9.92252 -9.91868 -7.69325 -5.71708 -5.71213 -5.70166 -1.04303 -1.02345 -0.96403 -0.95670 -0.94577 -0.86291 -0.79767 -0.75686 -0.73368 -0.70475 -0.69531 -0.68078 -0.62884 -0.59644 -0.58679 -0.56719 -0.55659 -0.54330 -0.53062 -0.51387 -0.48181 -0.45632 -0.45156 -0.44417 -0.43517 -0.43256 -0.42195 -0.41649 -0.41233 -0.40694 -0.40110 -0.39376 -0.39232 -0.38270 -0.37333 -0.36464 -0.36000 -0.35154 -0.34268 -0.33763 -0.32876 -0.32342 -0.31931 -0.31770 -0.30290 -0.28731 -0.28091 -0.26052 -0.24988 -0.24526 -0.24453 -0.22974 -0.21459 -0.20189 -0.08572 -0.07694 -0.07475 -0.05861 -0.00579 -0.00293 0.01247 0.01605 0.02972 0.06007 0.08658 0.08869 0.09441 0.09951 0.10728 0.11457 0.11761 0.12051 0.12529 0.13162 0.14007 0.14351 0.14771 0.15061 0.16051 0.17318 0.17902 0.18227 0.18920 0.19614 0.20202 0.20723 0.22082 0.23186 0.24199 0.24797 0.25561 0.25927 0.26599 0.26865 0.27426 0.28221 0.28913 0.29558 0.31090 0.31528 0.32132 0.32704 0.33959 0.34287 0.35060 0.35668 0.36006 0.36799 0.37496 0.37596 0.37869 0.38771 0.39578 0.39693 0.40604 0.41585 0.42014 0.42823 0.43700 0.44732 0.45113 0.45560 0.46392 0.47358 0.48869 0.49307 0.50885 0.51719 0.52362 0.56669 0.57640 0.57961 0.59086 0.59635 0.60550 0.61615 0.61806 0.63973 0.64768 0.65747 0.67796 0.69033 0.70570 0.71948 0.72509 0.73771 0.75503 0.77124 0.77919 0.79559 0.80079 0.80904 0.82533 0.83337 0.83703 0.86158 0.88651 0.89490 0.90673 0.92407 0.93801 0.95170 0.96415 0.96904 0.98458 1.00746 1.02053 1.03239 1.04849 1.07964 1.09133 1.10412 1.11867 1.13527 1.15155 1.16770 1.19089 1.19844 1.24745 1.27734 1.31092 1.34626 1.35717 1.48324 1.50176 1.56327 1.60717 1.62942 1.67852 1.70849 5.13762 5.14804 5.23645 7.40217 22.27373 22.34671 22.38373 22.48609 22.53524 22.53755 22.57136 22.57949 22.59347 22.64425 22.64963 22.66675 22.75825 31.50660 41.43027 41.43552 41.50430 41.51260 41.56157 191.63866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.200639 -0.448518 -0.209104 -0.276499 -0.437024 -0.214686 -0.435740 -0.131331 -0.363167 -0.702182 0.134681 0.160773 0.255340 -0.749416 -0.350716 -0.380021 -0.222208 -0.249674 -0.224280 0.289471 0.308627 0.248091 0.276215 0.273409 0.301908 0.356498 0.279050 0.289219 0.278177 0.237565 0.393918 0.236320 0.236199 0.236366 0.402101 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 17 18 19 20 S O O O O O N C C C C C C C C C C C C C 0.200639 -0.054600 -0.209104 -0.276499 -0.034924 -0.214686 -0.079242 0.177296 0.161139 -0.126865 0.134681 0.160773 0.255340 -0.181147 -0.072538 -0.142456 0.014112 -0.013474 0.012085 0.289471 0.00000 -9.13584739e-01 -5.55376515e-01 -2.31705241e+00 2.18215892e+02 -2.56161571e+01 1.62856957e+02 4.45211114e+00 -5.69954830e+00 1.56240268e+02 -7.5748 -1.7901 -0.0015 -0.0011 0.0003 9.4649 18.2590 22.0349 38.5295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1146 21.5336 38.5274 42.7909 46.4443 58.4438 60.2181 72.4744 87.7538 113.4271 157.1991 177.9046 180.3064 210.5438 227.2006 237.5672 269.6451 315.4692 321.7604 401.8651 403.8177 407.1255 432.0072 490.7303 508.3716 535.7006 558.4662 578.2552 594.6337 615.0929 618.3867 657.8460 661.6508 682.7757 688.8973 707.7459 732.5380 747.1597 766.2575 796.6023 807.1883 829.6293 860.3749 874.5233 882.9542 914.6785 939.9714 987.5520 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