Gaussian 09 GINC-KIMIK2110 CBGUSER 000158087 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2773999999998 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10118.inp" -scrdir="/scratch/" chk=000158087.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158087 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 32 32 16 16 16 16 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 19 20 18 19 18 20 7 16 8 17 16 17 9 11 21 10 12 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 17 18 20 39 40 1.7433 1.7307 1.7434 1.7307 1.4315 1.36 1.4314 1.3601 1.2227 1.2226 1.5301 1.5228 1.0975 1.5301 1.5228 1.0976 1.5229 1.0971 1.096 1.5231 1.0969 1.0961 1.0961 1.0939 1.0949 1.0948 1.0916 1.0963 1.0945 1.0947 1.0945 1.0946 1.0946 1.0946 1.4854 1.4855 1.3408 1.3362 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 18 7 8 3 3 3 9 9 11 4 4 4 10 10 12 7 7 7 13 13 23 8 8 8 14 14 25 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 16 16 17 3 3 5 4 4 6 1 1 2 1 1 20 2 2 19 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 16 17 9 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 18 18 5 15 15 6 15 15 2 15 15 20 39 39 19 40 40 92.8408 92.8324 115.6141 115.6133 109.1209 108.8497 108.9808 111.2314 108.7104 109.9131 109.116 108.8462 108.9723 111.2241 108.698 109.9495 112.2687 109.7274 109.9488 107.9521 109.2913 107.519 112.2607 109.7217 109.998 107.9849 109.2083 107.534 110.9313 112.4534 110.8555 106.8274 108.4029 107.1624 111.3671 114.0236 110.2104 107.6868 107.7368 105.4693 111.471 110.9309 110.1008 108.3685 107.7983 108.0493 111.481 110.9307 110.1081 108.3302 107.8065 108.0621 125.8634 117.0771 117.0595 126.2802 109.3157 124.3816 126.2874 109.3024 124.3879 117.5561 121.2364 121.2075 118.3787 119.7241 121.8972 118.392 119.7198 121.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 18 18 20 20 18 18 16 16 16 7 7 17 17 17 8 8 3 3 3 11 11 11 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 17 17 18 18 16 16 18 18 16 16 17 17 1 1 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 18 18 19 19 18 18 20 20 7 7 7 16 16 8 8 8 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 15 20 39 1 15 19 40 9 11 21 5 15 10 12 22 6 15 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 14 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 5 3 5 4 6 4 6 1 2 1 2 2 40 2 40 0.033 -179.9362 -0.0011 179.9754 -0.0454 179.9238 0.0451 -179.983 179.4807 -58.9613 60.9074 -30.0011 148.3285 179.4876 -58.9686 60.937 -0.0083 178.3282 -58.2705 61.7737 179.8312 -178.3728 -58.3286 59.729 60.4716 -179.4842 -61.4266 -52.7157 66.851 -173.2077 67.547 -172.8864 -52.9451 -172.0043 -52.4377 67.5036 -58.2802 61.7964 179.8982 -178.3701 -58.2936 59.8083 60.4418 -179.4817 -61.3798 -46.335 75.7758 -165.8478 73.9147 -163.9745 -45.5981 -165.6328 -43.522 74.8544 62.5143 -58.3489 -177.9011 -58.5559 -179.4192 61.0287 -175.2136 63.9232 -55.6289 62.4011 -58.4201 -177.9927 -58.6792 -179.5004 60.927 -175.328 63.8508 -55.7218 -88.3538 90.0146 91.6326 -89.999 91.6129 -90.012 -88.3736 90.0016 -179.9962 0.0357 -0.0086 -179.9767 -0.0315 179.9972 179.9925 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 12463 LenP2D= 37903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.44D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00293 0.00357 0.00403 0.00423 0.00438 0.00461 0.00580 0.00818 0.00951 0.01599 0.01805 0.02156 0.02289 0.02567 0.02592 0.02688 0.03008 0.03235 0.03601 0.03740 0.03885 0.04015 0.04855 0.04872 0.05090 0.05196 0.05566 0.05576 0.05588 0.05618 0.05631 0.05661 0.05728 0.05758 0.06204 0.06612 0.07996 0.08129 0.08492 0.08549 0.12332 0.12507 0.14497 0.15384 0.15742 0.15799 0.15927 0.15940 0.15995 0.16005 0.16009 0.16030 0.16078 0.16114 0.16267 0.16325 0.16816 0.17545 0.19062 0.19604 0.21291 0.21884 0.22160 0.23209 0.24287 0.24945 0.25341 0.25701 0.26484 0.26982 0.27105 0.29162 0.29542 0.29734 0.30195 0.30549 0.30616 0.30750 0.31199 0.31706 0.32650 0.33491 0.33699 0.33972 0.34016 0.34036 0.34070 0.34132 0.34174 0.34192 0.34235 0.34249 0.34271 0.34283 0.34296 0.34329 0.34379 0.34458 0.34649 0.34872 0.35159 0.35653 0.35775 0.37470 0.40697 0.47478 0.51559 0.52159 0.61135 0.66273 0.68838 0.88925 0.93431 RFO step: Lambda=-3.79771062D-08. 1 2 0.00123011 0.00000062 0.00000040 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.43888 3.42303 3.45842 3.43417 2.85169 2.61328 2.85165 2.65223 2.39709 2.36802 2.90206 2.90014 2.09247 2.90282 2.90095 2.09169 2.91510 2.09151 2.09412 2.91491 2.09249 2.09440 2.08620 2.08398 2.08942 2.08715 2.08417 2.08937 2.08577 2.09095 2.08817 2.08562 2.09046 2.08802 2.80014 2.81856 2.63498 2.55934 2.06147 2.06227 1.66703 1.65389 2.04562 2.04335 1.83422 1.89351 1.87016 1.99158 1.94087 1.92671 1.84265 1.90004 1.86065 1.99415 1.93820 1.92142 1.97952 1.89281 1.87603 1.92254 1.92133 1.86767 1.97839 1.89740 1.87534 1.92276 1.92134 1.86457 1.92733 1.93423 1.91796 1.90023 1.89606 1.88713 1.93340 1.93361 1.91755 1.90119 1.89190 1.88503 1.92836 1.94096 1.93766 1.88525 1.88724 1.88238 1.92914 1.93937 1.93816 1.88415 1.88850 1.88255 2.06951 2.06679 2.14479 2.14786 1.97345 2.15965 2.14202 1.94117 2.19961 1.98510 2.16341 2.13461 2.05183 2.02721 2.20384 2.06597 2.02509 2.19206 0.03510 -3.09424 -0.04157 3.12485 -0.02173 3.10784 -0.00658 -3.13657 2.73005 -1.41631 0.66397 -0.10271 3.10816 2.68514 -1.44974 0.62249 -0.05471 3.05906 -1.12212 1.01948 3.03305 3.08899 -1.05260 0.96098 0.89567 3.03727 -1.23234 -1.01604 1.09110 -3.10743 1.02202 3.12916 -1.06936 -3.06041 -0.95327 1.13139 -1.11860 1.02586 3.03776 3.07737 -1.06135 0.95055 0.89139 3.03585 -1.23543 -1.05152 1.06046 -3.14133 1.00313 3.11511 -1.08667 -3.08525 -0.97326 1.10813 1.04808 -1.04534 -3.14134 -1.07701 3.11276 1.01676 -3.13254 1.05723 -1.03877 1.04090 -1.05061 3.13709 -1.08949 3.10218 1.00669 -3.14136 1.05031 -1.04518 -0.32879 2.88263 2.88044 -0.19133 2.60727 -0.56325 -0.60516 2.50750 -3.05455 0.10031 0.15778 -2.97055 0.03358 -3.12084 -3.13565 -0.00688 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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 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-0.00035 0.00007 0.00005 -0.00024 -0.00016 -0.00012 -0.00017 -0.00009 -0.00005 -0.00015 -0.00007 -0.00003 0.00052 0.00047 0.00047 0.00059 0.00053 0.00054 0.00058 0.00052 0.00053 0.00018 0.00008 0.00008 0.00021 0.00011 0.00012 0.00025 0.00014 0.00015 0.00001 -0.00005 -0.00004 0.00000 -0.00006 -0.00005 -0.00003 -0.00008 -0.00008 0.00018 0.00020 0.00019 0.00007 0.00009 0.00008 0.00012 0.00014 0.00013 0.00025 0.00027 0.00028 0.00036 0.00039 0.00039 0.00033 0.00035 0.00035 -0.00085 -0.00078 -0.00089 -0.00082 0.00033 0.00031 0.00036 0.00035 0.00036 0.00011 0.00033 0.00008 0.00020 -0.00002 0.00015 -0.00008 0.00002 -0.00008 0.00000 -0.00001 0.00011 -0.00018 -0.00019 -0.00009 -0.00002 0.00004 0.00001 -0.00008 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00011 -0.00004 -0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00009 0.00009 0.00011 -0.00021 -0.00002 0.00005 -0.00002 0.00008 -0.00003 0.00000 0.00007 -0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00007 0.00008 -0.00008 0.00000 -0.00003 -0.00007 0.00008 -0.00002 0.00001 0.00003 -0.00009 0.00000 0.00010 -0.00003 0.00006 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00012 -0.00003 0.00000 -0.00006 -0.00004 0.00000 -0.00017 -0.00002 0.00020 0.00007 -0.00013 0.00004 -0.00001 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00006 -0.00008 -0.00001 -0.00001 0.00001 -0.00022 -0.00021 0.00001 0.00011 0.00030 0.00029 -0.00031 -0.00015 0.00031 0.00031 0.00029 -0.00055 -0.00039 -0.00051 -0.00056 -0.00052 0.00021 0.00012 0.00015 0.00030 0.00029 0.00031 0.00046 0.00045 0.00018 0.00033 0.00032 0.00075 0.00065 0.00068 0.00077 0.00067 0.00070 0.00085 0.00075 0.00078 0.00001 -0.00009 -0.00005 0.00004 -0.00005 -0.00001 0.00006 -0.00003 0.00001 0.00010 0.00007 0.00007 0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00063 0.00066 0.00067 0.00049 0.00053 0.00053 0.00049 0.00053 0.00053 0.00107 0.00108 0.00111 0.00119 0.00120 0.00123 0.00116 0.00117 0.00120 -0.00111 -0.00096 -0.00126 -0.00111 0.00046 0.00037 0.00060 0.00051 0.00003 0.00004 -0.00011 -0.00010 0.00021 0.00003 0.00010 -0.00008 3.43890 3.42295 3.45842 3.43416 2.85179 2.61310 2.85146 2.65215 2.39707 2.36805 2.90207 2.90005 2.09247 2.90280 2.90096 2.09169 2.91508 2.09150 2.09414 2.91488 2.09249 2.09439 2.08620 2.08400 2.08942 2.08716 2.08418 2.08938 2.08575 2.09097 2.08817 2.08563 2.09047 2.08803 2.80025 2.81853 2.63490 2.55936 2.06147 2.06227 1.66704 1.65389 2.04572 2.04344 1.83433 1.89329 1.87014 1.99163 1.94085 1.92679 1.84262 1.90004 1.86072 1.99413 1.93819 1.92142 1.97954 1.89286 1.87597 1.92262 1.92124 1.86767 1.97837 1.89733 1.87542 1.92273 1.92135 1.86460 1.92723 1.93422 1.91805 1.90020 1.89612 1.88711 1.93340 1.93358 1.91759 1.90118 1.89191 1.88502 1.92836 1.94095 1.93767 1.88523 1.88727 1.88238 1.92927 1.93934 1.93816 1.88409 1.88846 1.88254 2.06934 2.06676 2.14499 2.14794 1.97332 2.15969 2.14201 1.94124 2.19956 1.98509 2.16339 2.13464 2.05185 2.02727 2.20376 2.06597 2.02508 2.19207 0.03489 -3.09445 -0.04156 3.12496 -0.02143 3.10813 -0.00689 -3.13672 2.73036 -1.41600 0.66425 -0.10326 3.10777 2.68463 -1.45030 0.62197 -0.05450 3.05919 -1.12197 1.01978 3.03335 3.08930 -1.05213 0.96143 0.89585 3.03760 -1.23202 -1.01529 1.09174 -3.10675 1.02280 3.12983 -1.06866 -3.05956 -0.95253 1.13216 -1.11860 1.02577 3.03772 3.07742 -1.06140 0.95054 0.89146 3.03582 -1.23541 -1.05142 1.06053 -3.14126 1.00318 3.11513 -1.08666 -3.08522 -0.97327 1.10812 1.04871 -1.04468 -3.14067 -1.07652 3.11329 1.01729 -3.13205 1.05776 -1.03824 1.04197 -1.04953 3.13819 -1.08830 3.10339 1.00792 -3.14020 1.05148 -1.04398 -0.32990 2.88167 2.87918 -0.19244 2.60773 -0.56289 -0.60455 2.50801 -3.05451 0.10035 0.15767 -2.97065 0.03379 -3.12080 -3.13555 -0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.005570 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.151850e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 19 19 20 18 19 18 20 7 16 8 17 16 17 9 11 21 10 12 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 17 18 20 39 40 1.8198 1.8114 1.8301 1.8173 1.509 1.3829 1.509 1.4035 1.2685 1.2531 1.5357 1.5347 1.1073 1.5361 1.5351 1.1069 1.5426 1.1068 1.1082 1.5425 1.1073 1.1083 1.104 1.1028 1.1057 1.1045 1.1029 1.1056 1.1037 1.1065 1.105 1.1037 1.1062 1.1049 1.4818 1.4915 1.3944 1.3543 1.0909 1.0913 -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|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 18 7 8 3 3 3 9 9 11 4 4 4 10 10 12 7 7 7 13 13 23 8 8 8 14 14 25 7 7 7 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 16 16 17 3 3 5 4 4 6 1 1 2 1 1 20 2 2 19 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 20 16 17 9 11 21 11 21 21 10 12 22 12 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 18 18 5 15 15 6 15 15 2 15 15 20 39 39 19 40 40 95.5138 94.7611 117.2057 117.0755 105.093 108.4899 107.1524 114.1094 111.2038 110.3924 105.5761 108.8642 106.6076 114.2565 111.0506 110.0891 113.4182 108.4502 107.4889 110.1536 110.0839 107.0095 113.3536 108.7128 107.4488 110.1658 110.0848 106.832 110.4278 110.8231 109.8908 108.8753 108.6361 108.1247 110.7758 110.7874 109.8674 108.9299 108.3981 108.0041 110.4871 111.2087 111.0199 108.0169 108.131 107.8522 110.5318 111.118 111.0482 107.9536 108.203 107.8621 118.5741 118.4181 122.8872 123.0635 113.0702 123.7388 122.7288 111.2211 126.0286 113.7377 123.9541 122.3043 117.5613 116.1507 126.2706 118.3716 116.029 125.5956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 19 19 18 18 20 20 18 18 16 16 16 7 7 17 17 17 8 8 3 3 3 11 11 11 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 17 17 18 18 16 16 18 18 16 16 17 17 1 1 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 18 18 19 19 18 18 20 20 7 7 7 16 16 8 8 8 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 15 20 39 1 15 19 40 9 11 21 5 15 10 12 22 6 15 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 14 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 5 3 5 4 6 4 6 1 2 1 2 2 40 2 2.0112 -177.287 -2.3815 179.0406 -1.2451 178.0662 -0.377 -179.7121 156.4202 -81.1486 38.0425 -5.885 178.0847 153.8472 -83.0641 35.6661 -3.1349 175.2715 -64.2927 58.412 173.7812 176.986 -60.3093 55.0599 51.3182 174.0229 -70.6079 -58.2149 62.5153 -178.0425 58.5576 179.2877 -61.27 -175.3486 -54.6185 64.8238 -64.0913 58.7773 174.0509 176.3205 -60.8109 54.4627 51.073 173.9416 -70.7847 -60.2478 60.7597 -179.9849 57.4752 178.4827 -62.2619 -176.7715 -55.764 63.4914 60.0505 -59.8935 -179.9855 -61.7079 178.348 58.2561 -179.4812 60.5747 -59.5172 59.6394 -60.1954 179.7418 -62.4231 177.742 57.6793 -179.9869 60.1783 -59.8845 -18.838 165.1626 165.0369 -10.9624 149.3858 -32.2719 -34.673 143.6693 -175.0126 5.7473 9.0401 -170.1999 1.9239 -178.8109 -179.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2773999999998 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74103 1.22735 0.97764 1.00652 1.09748 0.81611 1.79463 1.79747 1.80566 0.21065 0.20983 0.20897 0.66273 0.70324 0.80273 0.37921 0.45473 0.71979 0.74104 1.22735 0.97772 1.00648 1.10034 0.80727 1.79875 1.79322 1.80564 0.20968 0.21085 0.20893 0.71953 0.64473 0.80300 0.49138 0.31759 0.71516 1.13231 0.85930 0.94767 0.88493 1.08603 1.20171 1.17132 0.21315 0.38985 0.33374 1.13234 0.85926 0.95057 0.88554 1.21274 1.06289 1.17648 0.40138 0.20236 0.32807 1.13251 0.85914 0.97802 0.84886 1.29162 1.01506 1.08281 0.38627 0.32932 0.24383 1.13250 0.85914 0.97711 0.84999 1.07681 1.23332 1.08328 0.32016 0.40482 0.24794 1.17438 0.81408 0.74934 0.50306 0.76084 0.89443 0.91752 0.01767 0.05990 0.03439 1.17438 0.81409 0.74965 0.49885 0.84429 0.77987 0.95055 0.01974 0.02045 0.08391 1.17425 0.81420 0.72685 0.60657 0.91764 0.89697 0.86824 0.17280 0.13307 0.08380 1.17425 0.81420 0.72685 0.60706 0.88987 0.90924 0.88400 0.09217 0.16344 0.14069 1.17417 0.81426 0.72536 0.69790 0.93183 0.89154 0.91985 0.22988 0.16096 0.20426 1.17417 0.81428 0.72384 0.69876 0.86274 0.92814 0.95467 0.13431 0.21352 0.25504 1.17420 0.81436 0.72557 0.67583 0.93269 0.89440 0.90102 0.23497 0.16436 0.17974 1.17420 0.81435 0.72536 0.67681 0.87743 0.92835 0.92214 0.14032 0.22731 0.21481 1.17402 0.81393 0.73458 0.35253 0.88764 0.89815 0.91113 -0.16496 -0.16539 0.08307 1.17448 0.81372 0.79786 0.30909 0.90924 0.76663 0.82073 0.13202 0.17333 0.11632 1.17447 0.81370 0.79705 0.29496 0.82474 0.85530 0.82285 0.10110 0.11936 0.11587 1.17429 0.81379 0.74294 0.82348 0.85485 0.91492 0.88892 0.18819 0.09485 0.27561 1.17430 0.81422 0.76078 0.51960 0.95747 0.85071 0.85816 0.14044 0.08829 0.24255 1.17430 0.81422 0.76101 0.52281 0.86904 0.94207 0.85499 0.04857 0.18102 0.24032 0.51883 0.25633 0.51958 0.26442 0.51594 0.27495 0.51670 0.28095 0.51593 0.26991 0.51657 0.27878 0.51144 0.25974 0.51357 0.22325 0.51237 0.26233 0.51141 0.26278 0.51063 0.20673 0.51365 0.26688 0.51259 0.24368 0.51526 0.27631 0.51549 0.26767 0.51245 0.24348 0.51559 0.28027 0.51536 0.26517 0.50791 0.22492 0.50783 0.22430 -0.2530 -1.0990 3.9689 4.1260 -121.1698 -115.8470 -144.9294 -6.5126 -5.5121 8.8143 6.1456 11.4684 -17.6140 -6.5126 -5.5121 8.8143 51.1220 -26.9403 -9.8454 -29.0469 -25.9080 7.7891 12.9667 -29.5605 23.0982 -4.3935 -4004.6711 -3631.6626 -1167.5170 -7.4546 -54.8869 33.8201 115.5208 -1.5675 -26.9363 -1273.0269 -911.5475 -831.4439 37.7564 -59.2036 -14.7363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2773999999998 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056502 0.000000 5.212229 4.456209 0.000000 2.752718 4.678381 3.977098 0.000000 4.682512 2.651581 2.331412 4.790696 0.000000 4.387575 5.200657 2.778539 2.332775 4.217979 0.000000 6.601152 5.336742 1.509047 5.480585 2.781598 4.091681 0.000000 3.916382 6.148186 5.012826 1.509027 6.161908 2.783722 6.458838 0.000000 7.520961 6.603657 2.417119 5.965598 4.184400 4.599093 1.535702 6.719538 0.000000 4.366959 6.848498 6.024489 2.425211 7.118498 4.181086 7.453088 1.536107 7.564076 0.000000 7.214767 5.853704 2.470103 6.181637 3.292384 4.388200 1.534687 7.063704 2.576641 8.258269 0.000000 4.101858 6.528323 5.882234 2.476233 6.783153 3.310840 7.317666 1.535115 7.752701 2.579481 7.659797 0.000000 7.425605 6.666386 2.966092 5.885814 4.579302 5.081950 2.573143 6.665174 1.542606 7.215999 3.953576 7.909664 0.000000 4.989017 7.039134 5.787272 2.972562 7.049854 4.560698 7.093139 2.572442 6.975008 1.542503 8.120010 3.954572 6.356946 0.000000 2.844348 2.832153 2.390388 2.389539 2.427464 2.448176 3.789164 3.792143 4.766269 4.775262 4.427312 4.429604 4.937678 4.952005 0.000000 4.195883 3.090498 1.382890 3.697323 1.268485 3.019608 2.469364 4.995766 3.675776 5.997012 3.160140 5.704965 4.044591 5.939989 1.481769 0.000000 3.238140 4.231633 2.769728 1.403502 3.729314 1.253100 4.260655 2.484952 4.905560 3.691362 4.820534 3.197697 5.108490 4.039773 1.491518 2.556249 0.000000 1.819776 1.830115 3.654955 2.856956 2.863290 3.636530 4.928092 4.318811 5.995806 5.086494 5.536823 4.762374 6.037010 5.390065 1.394369 2.471125 2.535236 0.000000 1.811390 2.734202 6.332111 4.541658 5.149304 5.980227 7.546363 5.721997 8.630199 6.065943 8.107732 5.792818 8.519367 6.604194 4.054883 5.097404 4.848941 2.688154 0.000000 2.717646 1.817284 6.064936 5.186859 4.457588 6.261331 7.083662 6.529774 8.283110 7.001143 7.605211 6.707965 8.224485 7.373134 4.045592 4.728849 5.173195 2.684015 1.354344 0.000000 6.676810 4.983793 2.118698 5.943360 2.435373 4.873343 1.107288 7.079341 2.194205 7.975979 2.183028 7.969270 2.782390 7.549023 4.016763 2.583152 4.802459 4.926362 7.392945 6.768125 0.000000 4.785432 6.649472 4.691921 2.111191 6.213586 2.417610 6.030796 1.106874 6.109325 2.192315 6.598829 2.179224 6.132533 2.777040 4.018343 4.972815 2.570084 4.844291 6.594219 7.270993 6.774948 0.000000 7.583617 7.047316 2.610750 5.710656 4.725840 4.117696 2.158513 6.244144 1.106781 7.152084 2.814625 7.227883 2.186566 6.643199 4.855251 3.986737 4.664746 6.191541 8.862932 8.658228 3.090593 5.501363 0.000000 8.539437 7.389832 3.378880 7.058894 4.851618 5.589812 2.146918 7.799108 1.108161 8.658498 2.758911 8.794739 2.186708 8.047399 5.755984 4.549601 5.959092 6.948826 9.567513 9.126377 2.570525 7.154624 1.780606 0.000000 3.804154 6.537997 6.468793 2.628033 7.221550 4.738501 7.940699 2.162667 8.201911 1.107296 8.757418 2.826234 7.817609 2.187019 4.869448 6.211277 4.023320 4.868003 5.364861 6.418858 8.353191 3.092068 7.895344 9.308662 0.000000 5.307994 7.889951 6.908085 3.384904 8.122158 4.844805 8.306444 2.146849 8.329105 1.108308 9.039061 2.757175 8.021145 2.186740 5.762890 6.968156 4.562428 6.109066 6.987629 7.988836 8.905058 2.569223 7.810047 9.402092 1.779094 0.000000 7.323378 6.379282 2.704048 5.987418 3.981290 3.926091 2.180981 6.664236 2.830368 7.937289 1.103967 7.172789 4.282592 7.894182 4.566416 3.554101 4.623723 5.788013 8.392473 8.044131 3.099156 6.091011 2.618037 3.097910 8.525200 8.616652 0.000000 6.802309 5.206570 2.744893 6.156304 2.786833 4.478515 2.185107 7.148813 3.527016 8.396136 1.102794 7.596106 4.754441 8.400480 4.172563 2.930172 4.777397 5.097384 7.524457 6.938617 2.499732 6.828658 3.812670 3.774164 8.778730 9.215234 1.795163 0.000000 8.262795 6.700784 3.436984 7.256077 4.089038 5.455207 2.175412 8.121831 2.843782 9.288284 1.105673 8.741183 4.256764 9.070735 5.480874 4.143778 5.908721 6.546529 9.078141 8.487444 2.552438 7.610221 3.201848 2.572042 9.811573 10.059099 1.794819 1.788100 0.000000 3.557504 6.267954 6.395225 2.733709 6.956080 4.027231 7.871650 2.186152 8.432349 2.831200 8.243868 1.104472 8.525046 4.288462 4.594894 5.992937 3.629247 4.594920 5.109115 6.157975 8.410844 3.100506 8.012396 9.490765 2.628911 3.084379 7.858215 8.065002 9.344014 0.000000 4.249953 6.297727 5.487954 2.737401 6.351454 2.810488 6.855158 2.185108 7.400329 3.528873 6.998855 1.102894 7.765812 4.753997 4.159029 5.310880 2.957437 4.608036 5.872844 6.641496 7.554568 2.501740 6.852817 8.391055 3.819277 3.776446 6.456327 6.875359 8.072708 1.796267 0.000000 5.147655 7.633726 6.746241 3.441542 7.814008 4.085192 8.137336 2.175470 8.442355 2.854549 8.444107 1.105648 8.598389 4.259752 5.478001 6.698606 4.164733 5.863061 6.811095 7.777398 8.858064 2.538877 7.814644 9.464790 3.226451 2.580108 7.860285 8.450472 9.499924 1.792526 1.786795 0.000000 6.523423 6.101117 2.629342 4.910815 4.322045 4.408651 2.836884 5.696437 2.188541 6.164388 4.284148 7.003416 1.103741 5.287085 4.206992 3.590678 4.285491 5.279012 7.702640 7.534856 3.103847 5.236546 2.543114 3.104492 6.740870 6.999190 4.521553 4.952198 4.824735 7.579955 6.957110 7.703348 0.000000 7.632908 6.515654 3.414371 6.445361 4.482692 5.824894 2.847919 7.381748 2.199750 7.873474 4.265682 8.626830 1.106481 6.977770 5.241995 4.229778 5.685640 6.170945 8.523945 8.089228 2.607829 6.965417 3.112603 2.547689 8.364198 8.750161 4.831650 4.942881 4.446529 9.145179 8.493434 9.387267 1.788299 0.000000 8.303268 7.728834 3.944535 6.556496 5.679587 5.757718 3.529299 7.156406 2.196257 7.596715 4.766600 8.457713 1.105014 6.611689 5.890205 5.093207 5.882778 7.015409 9.472318 9.241977 3.810530 6.522842 2.529733 2.537340 8.285772 8.308496 4.963213 5.668431 4.949258 9.141559 8.370584 9.044288 1.788404 1.787458 0.000000 4.416133 6.159726 5.074348 2.633518 6.174580 4.300084 6.367741 2.833311 6.336188 2.188959 7.492098 4.285884 5.637355 1.103661 4.221021 5.137752 3.579915 4.617626 5.943624 6.581131 6.707848 3.092898 6.159209 7.415241 2.548752 3.104896 7.400553 7.737276 8.430161 4.536891 4.948105 4.827450 4.538893 6.144839 6.000842 0.000000 5.783528 7.606734 5.660740 3.419506 7.241027 4.455411 6.854426 2.847708 6.533837 2.198319 7.857103 4.262063 5.945561 1.106223 5.260205 6.066217 4.212815 5.940031 7.459910 8.141486 7.417887 2.603269 6.084314 7.565064 3.111940 2.543652 7.544015 8.266996 8.753924 4.832275 4.941770 4.437610 4.943833 6.687904 6.057945 1.787308 0.000000 5.625471 7.766295 6.780435 3.951214 7.951637 5.661646 8.051072 3.529081 7.872671 2.196464 9.144403 4.769152 7.113622 1.104934 5.903142 6.897198 5.090801 6.200139 7.110458 7.940074 8.443098 3.806829 7.582475 8.925385 2.526856 2.540060 8.953866 9.432246 10.073938 4.966903 5.669408 4.958256 6.046675 7.669354 7.290199 1.789088 1.787298 0.000000 2.492578 3.786977 7.372195 5.208049 6.239922 6.821418 8.617506 6.219524 9.669935 6.399934 9.176477 6.159275 9.513917 7.032989 5.056230 6.165212 5.700474 3.724653 1.090882 2.184575 8.475579 7.182419 9.871726 10.624837 5.559561 7.234665 9.427056 8.588405 10.156618 5.326899 6.342664 7.095408 8.657846 9.527035 10.437915 6.467555 7.968462 7.419563 0.000000 3.769786 2.496808 6.927566 6.276420 5.104780 7.300355 7.822445 7.615932 9.067281 8.050383 8.302582 7.761148 9.002759 8.394790 5.046630 5.570036 6.235192 3.722609 2.178482 1.091309 7.397033 8.362159 9.518665 9.847977 7.424954 9.032772 8.821571 7.572442 9.114128 7.168810 7.679834 8.821444 8.373486 8.766558 10.036237 7.580204 9.181554 8.913319 2.634937 0.000000 0.2940353 0.2198368 0.1466008 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 69856 LenC2= 12161 LenP2D= 36696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 248 248 248 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1640.59077467791 -1640.54417155988 0.046603118027 -1640.88476632208 -0.340594762195 -1639.82550995578 1.059256366299 -1641.10366379273 -1.278153836953 -1641.18300133618 -0.079337543446 -1641.18726520795 -0.004263871770 -1641.18755804244 -0.000292834492 -1641.18761207470 -0.000054032267 -1641.18761673965 -0.000004664946 -1641.18752815139 0.000088588258 -1641.18752678137 0.000001370026 -1641.18752881957 -0.000002038203 -1641.18752883065 -0.000000011081 -1641.18752892567 -0.000000095024 -1641.18752892790 -0.000000002223 -1641.18752892822 -0.000000000325 -1641.18752892833 -0.000000000104 -1641.18752892834 -0.000000000018 -1641.18752893 19 1.636942299378e+03 -7.811245600063e+03 2.560350278529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 2818572288 MDV= 2277263611 LenX= 2277263611 LenY= 2277197634 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95222087e-02 -4.32391693e-01 1.56148551e+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 36 37 38 39 40 16 16 8 8 8 8 6 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 1 1 1 1 1 -0.038289000 -0.021630715 -0.000046222 0.039078143 0.020765426 -0.000988543 -0.011602346 -0.004288667 0.023291620 0.019913333 0.004951870 0.016120792 0.021380489 0.014587601 -0.034853117 -0.018503811 -0.008626752 -0.038557208 0.038273672 -0.017941912 -0.006076958 -0.031724167 -0.028011904 0.002732721 -0.007567988 0.005784570 0.005323636 0.008851772 0.006692831 0.002593773 -0.001092139 -0.005325514 -0.008176925 -0.017384306 -0.006784583 -0.003721402 0.002416111 0.002196787 0.004508798 0.004311124 -0.002877438 0.002874579 0.000956964 0.004370917 0.000659787 -0.032790583 -0.014163491 0.009748094 0.036749361 0.017571191 0.010832070 0.010595447 -0.021616278 -0.014732241 -0.023375450 0.023798531 0.017175714 -0.007093562 0.031969153 0.016372867 0.004308958 0.005266951 -0.004089292 0.003003664 -0.002634348 -0.007337442 -0.004424256 -0.006997703 -0.000263770 0.003953591 -0.002904669 -0.005543805 -0.005760861 0.004322555 0.003607907 -0.005682617 -0.002714491 -0.003821543 -0.002587638 -0.004537621 0.005498810 -0.000744005 0.003506396 -0.005652507 0.005069129 -0.002742793 -0.000127226 -0.000396129 0.003614380 0.006303882 0.002660411 0.002570255 -0.004637134 -0.002876084 -0.005683879 0.004253880 -0.005126400 0.002825211 0.000769237 0.004095328 0.006308798 -0.001757515 0.003852377 -0.000997272 0.006188291 0.003304714 0.005108508 -0.000131969 0.004055595 -0.004378051 -0.005389440 0.001969249 -0.004598970 0.005256986 -0.005320572 -0.000853154 0.000976049 0.003542485 0.004098273 0.000814770 0.039078143 0.013287560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1641.25914903946 -1641.25918220070 -0.000033161240 -1641.25937686631 -0.000194665612 -1641.25937233814 0.000004528170 -1641.25937787814 -0.000005540006 -1641.25937776048 0.000000117663 -1641.25937796797 -0.000000207495 -1641.25937797714 -0.000000009165 -1641.25937797727 -0.000000000134 -1641.25937797733 -0.000000000055 -1641.25937797743 -0.000000000099 -1641.25937798 11 1.635048155926e+03 -7.685253960240e+03 2.499024696125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795846. IVT= 218822 IEndB= 218822 NGot= 2818572288 MDV= 2277263611 LenX= 2277263611 LenY= 2277197634 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.141673 -88.139393 -18.797955 -18.792054 -18.751632 -18.751322 -10.027468 -10.024829 -9.996383 -9.957893 -9.954228 -9.952467 -9.951250 -9.937961 -9.898988 -9.892434 -9.888915 -9.880959 -9.880948 -9.876710 -7.742249 -7.739163 -5.764996 -5.761833 -5.759600 -5.756551 -5.752784 -5.749877 -1.001256 -0.994467 -0.922279 -0.918131 -0.827419 -0.751384 -0.726580 -0.720350 -0.717778 -0.669796 -0.659427 -0.652273 -0.594780 -0.583311 -0.558938 -0.555701 -0.535233 -0.514543 -0.498424 -0.484483 -0.469515 -0.464273 -0.421933 -0.415300 -0.407654 -0.397681 -0.395162 -0.388201 -0.383237 -0.380066 -0.375973 -0.371494 -0.367941 -0.364064 -0.356681 -0.354945 -0.349539 -0.344532 -0.329633 -0.321947 -0.315345 -0.306451 -0.303900 -0.300705 -0.300306 -0.298452 -0.292992 -0.280432 -0.278895 -0.271533 -0.265289 -0.247786 -0.244935 -0.222486 -0.219506 -0.195120 -0.089669 -0.048565 -0.047155 -0.042075 0.002910 0.014388 0.037296 0.049998 0.069500 0.070841 0.092355 0.093221 0.098016 0.100234 0.114429 0.127627 0.129496 0.133669 0.136200 0.141916 0.149094 0.161392 0.164241 0.166681 0.167899 0.173140 0.175230 0.182262 0.185213 0.190213 0.194878 0.198201 0.201386 0.206175 0.210146 0.213869 0.215798 0.219711 0.228900 0.237058 0.239132 0.252542 0.254044 0.261592 0.265662 0.267929 0.271028 0.284090 0.290623 0.294190 0.298249 0.302561 0.310482 0.316232 0.329042 0.332583 0.334730 0.345109 0.346971 0.350004 0.350918 0.366149 0.372497 0.377943 0.384059 0.387488 0.391965 0.412374 0.414643 0.431590 0.439025 0.446896 0.454496 0.458378 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74113 1.22721 0.97947 1.00566 1.11055 0.84773 1.79266 1.79452 1.80614 0.21128 0.21057 0.20944 0.63098 0.66093 0.80006 0.40342 0.41436 0.79598 0.74116 1.22715 0.98018 1.00510 1.11883 0.84981 1.79675 1.78905 1.80627 0.21041 0.21185 0.20938 0.68695 0.58394 0.80190 0.48762 0.30308 0.79402 1.13240 0.85924 0.94902 0.91869 1.02244 1.15205 1.24095 0.21961 0.32274 0.45496 1.13241 0.85927 0.94487 0.92701 1.11818 1.11057 1.18378 0.31884 0.33449 0.38520 1.13253 0.85916 0.97137 0.87503 1.24876 1.07492 1.05182 0.41789 0.25294 0.40127 1.13254 0.85913 0.97670 0.86274 1.15777 1.15022 1.06526 0.39299 0.31379 0.31473 1.17452 0.81402 0.75158 0.54041 0.66294 0.95431 0.90248 0.02592 0.08198 0.03132 1.17452 0.81403 0.75097 0.53750 0.87628 0.72689 0.91712 0.04357 0.06738 0.02058 1.17429 0.81423 0.72601 0.62113 0.90974 0.88380 0.87049 0.16270 0.14673 0.07004 1.17429 0.81423 0.72606 0.62022 0.88813 0.92384 0.85092 0.13431 0.18055 0.06464 1.17422 0.81430 0.72602 0.69524 0.92553 0.93987 0.85513 0.21370 0.24437 0.12103 1.17423 0.81431 0.72592 0.69531 0.88966 0.92494 0.90483 0.16807 0.21682 0.19480 1.17425 0.81438 0.72464 0.68648 0.92993 0.91689 0.85859 0.23987 0.21716 0.13061 1.17424 0.81438 0.72457 0.68679 0.88742 0.92672 0.89208 0.17317 0.23252 0.17730 1.17419 0.81395 0.73468 0.47788 0.87845 0.87805 0.88857 -0.09521 -0.20896 0.18784 1.17455 0.81381 0.79773 0.24640 0.88984 0.81462 0.75984 0.05435 0.05891 0.16428 1.17458 0.81378 0.79578 0.26418 0.77722 0.89175 0.78512 0.09795 0.07479 0.10373 1.17455 0.81377 0.72964 0.96128 0.83795 0.88203 0.80344 0.13775 0.05111 0.28608 1.17442 0.81425 0.75800 0.55595 0.94482 0.82788 0.83239 0.14914 0.04831 0.27085 1.17443 0.81423 0.75761 0.56284 0.84463 0.94553 0.81199 0.05652 0.16500 0.25396 0.51252 0.26238 0.51215 0.25690 0.51088 0.27052 0.51190 0.29746 0.51166 0.28006 0.51163 0.29521 0.50742 0.26048 0.50886 0.24200 0.50821 0.28286 0.50851 0.27317 0.50855 0.23966 0.50803 0.27854 0.50902 0.25169 0.51059 0.28333 0.51112 0.27495 0.50884 0.25114 0.51039 0.28109 0.51105 0.27502 0.50378 0.23135 0.50372 0.23152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O C 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 H H H H H 0.357927 0.396537 -0.272099 -0.314610 -0.285690 -0.225876 0.060523 0.071154 -0.379170 -0.377191 -0.709436 -0.708897 -0.692787 -0.689180 0.270562 0.225657 0.221118 -0.677616 -0.376004 -0.386753 0.225098 0.230946 0.218603 0.190644 0.208279 0.193154 0.232099 0.249144 0.208928 0.218317 0.251784 0.213432 0.239290 0.206087 0.213929 0.240019 0.208512 0.213934 0.264870 0.264759 0.00000 -9.91763709e-01 2.28970956e-01 7.22866797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5208 0.5820 1.8373 3.1732 -114.0397 -121.5980 -136.6679 -7.7754 -5.2997 0.7769 10.0622 2.5038 -12.5660 -7.7754 -5.2997 0.7769 26.1451 1.1917 -91.2010 -57.6707 -21.5419 -26.2725 7.7358 -19.0940 0.7340 -4.4722 -4846.8282 -3454.7473 -1358.3204 55.3169 442.8078 21.3173 205.4717 548.6575 127.4990 -1394.8760 -1068.5859 -897.9973 99.9177 141.7891 58.2037 0 -1641.259378 5.472E-9 1.657E-5 7.4809654,1.861538,-9.3425034,-5.7808403,-3.9402072,0.5776129 C01 [X(C14H20O4S2)] -0.9917637 0.228971 0.7228668 @ -0.000002340 0.000012794 -0.000002298 -0.000000447 0.000010268 -0.000000651 -0.000052439 0.000046089 -0.000004933 -0.000030162 -0.000055088 -0.000025954 -0.000005487 -0.000001340 -0.000006018 0.000008334 -0.000007017 -0.000007120 0.000016335 -0.000013028 -0.000002392 0.000051063 0.000062119 0.000017987 -0.000000670 0.000001815 0.000002602 -0.000002892 -0.000025299 -0.000001578 0.000009346 -0.000002435 0.000013421 -0.000011050 -0.000010698 0.000008747 -0.000002219 -0.000003831 -0.000003635 -0.000012951 0.000006204 -0.000014835 -0.000067407 0.000010356 0.000020001 0.000055272 -0.000037956 -0.000017111 0.000007084 0.000011216 0.000015562 0.000030367 -0.000017805 -0.000005283 -0.000014685 -0.000029785 -0.000001621 0.000012318 0.000007680 -0.000000343 -0.000000706 0.000002205 -0.000000483 -0.000001982 -0.000007172 -0.000002171 0.000000684 0.000000514 -0.000002126 0.000005464 -0.000002033 0.000004864 0.000004602 0.000009799 -0.000001753 -0.000000728 0.000005745 0.000009688 -0.000011796 -0.000002174 0.000003859 -0.000002748 0.000007666 -0.000000452 -0.000005458 -0.000001638 -0.000004050 -0.000001358 0.000003870 0.000001731 0.000003624 -0.000000227 -0.000000342 0.000000633 -0.000001114 -0.000001063 0.000005609 0.000000129 -0.000003126 -0.000001289 0.000009436 0.000001643 0.000004968 0.000002399 -0.000000259 0.000005346 0.000003819 0.000009505 0.000007096 0.000003964 -0.000001282 0.000002017 -0.000002354 0.000005054 0.000000281 0.000004297 -0.000000488 -0.000001630 -0.000001393 -0.000003296 296.2773999999998 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000158087 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2773999999998 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18383.inp" -scrdir="/scratch/" chk=000158087-Freq.chk nprocshared=8 mem=21GB #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 000158087 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 32 32 16 16 16 16 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000049 0.088718 0.027345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.9217115906 256 584 256 84 84 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2773999999998 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.056503 0.000000 5.212228 4.456208 0.000000 2.752718 4.678381 3.977097 0.000000 4.682512 2.651581 2.331411 4.790696 0.000000 4.387575 5.200657 2.778539 2.332774 4.217979 0.000000 6.601152 5.336743 1.509047 5.480585 2.781598 4.091681 0.000000 3.916382 6.148186 5.012826 1.509028 6.161908 2.783721 6.458838 0.000000 7.520961 6.603657 2.417120 5.965598 4.184400 4.599093 1.535702 6.719538 0.000000 4.366959 6.848498 6.024489 2.425211 7.118498 4.181086 7.453088 1.536107 7.564076 0.000000 7.214768 5.853705 2.470104 6.181637 3.292385 4.388200 1.534687 7.063704 2.576640 8.258270 0.000000 4.101858 6.528323 5.882234 2.476233 6.783153 3.310840 7.317666 1.535115 7.752701 2.579480 7.659797 0.000000 7.425605 6.666387 2.966093 5.885814 4.579303 5.081950 2.573143 6.665174 1.542606 7.216000 3.953576 7.909664 0.000000 4.989017 7.039135 5.787272 2.972562 7.049854 4.560698 7.093139 2.572442 6.975009 1.542503 8.120011 3.954571 6.356947 0.000000 2.844348 2.832153 2.390388 2.389539 2.427464 2.448176 3.789164 3.792144 4.766269 4.775262 4.427313 4.429605 4.937678 4.952005 0.000000 4.195883 3.090498 1.382890 3.697322 1.268485 3.019608 2.469365 4.995766 3.675776 5.997012 3.160141 5.704965 4.044592 5.939989 1.481768 0.000000 3.238140 4.231634 2.769728 1.403502 3.729314 1.253100 4.260655 2.484952 4.905560 3.691362 4.820534 3.197696 5.108490 4.039773 1.491519 2.556249 0.000000 1.819776 1.830116 3.654954 2.856955 2.863290 3.636529 4.928093 4.318811 5.995806 5.086493 5.536823 4.762374 6.037010 5.390065 1.394369 2.471125 2.535236 0.000000 1.811390 2.734203 6.332110 4.541658 5.149304 5.980227 7.546363 5.721997 8.630199 6.065943 8.107733 5.792818 8.519366 6.604193 4.054883 5.097403 4.848941 2.688154 0.000000 2.717647 1.817284 6.064936 5.186859 4.457587 6.261331 7.083663 6.529774 8.283110 7.001143 7.605211 6.707965 8.224484 7.373134 4.045592 4.728849 5.173196 2.684016 1.354345 0.000000 6.676810 4.983793 2.118698 5.943360 2.435373 4.873343 1.107288 7.079341 2.194205 7.975979 2.183027 7.969270 2.782390 7.549024 4.016763 2.583152 4.802459 4.926362 7.392945 6.768124 0.000000 4.785432 6.649473 4.691922 2.111191 6.213587 2.417610 6.030797 1.106873 6.109326 2.192315 6.598829 2.179224 6.132534 2.777040 4.018344 4.972815 2.570084 4.844290 6.594218 7.270993 6.774949 0.000000 7.583618 7.047317 2.610750 5.710656 4.725840 4.117696 2.158512 6.244144 1.106780 7.152084 2.814624 7.227883 2.186567 6.643200 4.855251 3.986737 4.664746 6.191541 8.862932 8.658228 3.090593 5.501364 0.000000 8.539437 7.389832 3.378880 7.058894 4.851618 5.589813 2.146918 7.799107 1.108161 8.658498 2.758911 8.794738 2.186708 8.047399 5.755984 4.549601 5.959092 6.948826 9.567512 9.126377 2.570526 7.154624 1.780605 0.000000 3.804153 6.537997 6.468792 2.628033 7.221549 4.738501 7.940699 2.162667 8.201911 1.107295 8.757418 2.826233 7.817609 2.187018 4.869447 6.211276 4.023320 4.868002 5.364861 6.418858 8.353190 3.092067 7.895344 9.308661 0.000000 5.307994 7.889952 6.908085 3.384904 8.122158 4.844805 8.306444 2.146849 8.329106 1.108308 9.039062 2.757175 8.021145 2.186739 5.762890 6.968156 4.562428 6.109066 6.987629 7.988837 8.905058 2.569223 7.810047 9.402091 1.779094 0.000000 7.323378 6.379282 2.704049 5.987418 3.981290 3.926092 2.180981 6.664236 2.830368 7.937289 1.103967 7.172790 4.282592 7.894182 4.566416 3.554101 4.623723 5.788013 8.392473 8.044131 3.099156 6.091012 2.618037 3.097910 8.525200 8.616652 0.000000 6.802309 5.206570 2.744893 6.156303 2.786833 4.478515 2.185107 7.148813 3.527015 8.396136 1.102795 7.596106 4.754441 8.400480 4.172562 2.930172 4.777397 5.097384 7.524457 6.938617 2.499731 6.828658 3.812670 3.774164 8.778730 9.215234 1.795163 0.000000 8.262795 6.700784 3.436984 7.256076 4.089038 5.455207 2.175412 8.121830 2.843782 9.288284 1.105673 8.741183 4.256764 9.070735 5.480873 4.143779 5.908721 6.546529 9.078141 8.487444 2.552437 7.610221 3.201847 2.572042 9.811572 10.059099 1.794819 1.788100 0.000000 3.557504 6.267954 6.395225 2.733710 6.956081 4.027231 7.871650 2.186152 8.432350 2.831200 8.243869 1.104472 8.525047 4.288462 4.594894 5.992937 3.629247 4.594920 5.109115 6.157976 8.410844 3.100506 8.012397 9.490766 2.628911 3.084379 7.858215 8.065002 9.344014 0.000000 4.249952 6.297727 5.487954 2.737401 6.351453 2.810488 6.855158 2.185108 7.400329 3.528873 6.998855 1.102895 7.765812 4.753996 4.159029 5.310879 2.957437 4.608036 5.872844 6.641496 7.554568 2.501740 6.852817 8.391055 3.819277 3.776447 6.456326 6.875358 8.072707 1.796267 0.000000 5.147655 7.633727 6.746241 3.441543 7.814008 4.085191 8.137337 2.175470 8.442355 2.854549 8.444107 1.105647 8.598390 4.259752 5.478002 6.698606 4.164732 5.863060 6.811095 7.777398 8.858064 2.538877 7.814645 9.464790 3.226451 2.580108 7.860285 8.450471 9.499923 1.792526 1.786795 0.000000 6.523424 6.101118 2.629342 4.910815 4.322045 4.408652 2.836884 5.696437 2.188541 6.164388 4.284148 7.003416 1.103741 5.287086 4.206992 3.590679 4.285492 5.279012 7.702640 7.534856 3.103847 5.236547 2.543115 3.104491 6.740870 6.999190 4.521553 4.952198 4.824735 7.579956 6.957110 7.703349 0.000000 7.632908 6.515654 3.414371 6.445360 4.482692 5.824894 2.847918 7.381748 2.199750 7.873474 4.265682 8.626830 1.106480 6.977770 5.241995 4.229778 5.685640 6.170944 8.523945 8.089227 2.607829 6.965418 3.112603 2.547688 8.364198 8.750160 4.831650 4.942881 4.446529 9.145179 8.493434 9.387267 1.788299 0.000000 8.303268 7.728834 3.944536 6.556496 5.679587 5.757718 3.529298 7.156406 2.196257 7.596715 4.766599 8.457713 1.105014 6.611690 5.890205 5.093207 5.882778 7.015409 9.472318 9.241977 3.810530 6.522843 2.529733 2.537339 8.285772 8.308496 4.963213 5.668431 4.949257 9.141560 8.370584 9.044288 1.788404 1.787458 0.000000 4.416133 6.159727 5.074348 2.633518 6.174581 4.300084 6.367741 2.833311 6.336188 2.188960 7.492099 4.285884 5.637356 1.103661 4.221021 5.137752 3.579915 4.617626 5.943624 6.581131 6.707849 3.092898 6.159209 7.415241 2.548751 3.104895 7.400554 7.737276 8.430161 4.536892 4.948105 4.827450 4.538894 6.144840 6.000843 0.000000 5.783528 7.606734 5.660739 3.419506 7.241027 4.455410 6.854426 2.847708 6.533837 2.198319 7.857103 4.262062 5.945562 1.106223 5.260205 6.066216 4.212814 5.940030 7.459909 8.141486 7.417887 2.603269 6.084315 7.565063 3.111939 2.543651 7.544015 8.266995 8.753923 4.832275 4.941770 4.437610 4.943833 6.687905 6.057946 1.787307 0.000000 5.625470 7.766294 6.780434 3.951213 7.951636 5.661645 8.051071 3.529081 7.872671 2.196464 9.144402 4.769151 7.113621 1.104934 5.903142 6.897197 5.090801 6.200138 7.110457 7.940073 8.443098 3.806829 7.582475 8.925384 2.526856 2.540060 8.953866 9.432245 10.073937 4.966903 5.669408 4.958256 6.046675 7.669354 7.290199 1.789087 1.787298 0.000000 2.492578 3.786977 7.372195 5.208049 6.239922 6.821418 8.617506 6.219525 9.669936 6.399935 9.176478 6.159276 9.513917 7.032989 5.056230 6.165212 5.700474 3.724654 1.090882 2.184575 8.475579 7.182419 9.871726 10.624837 5.559562 7.234665 9.427056 8.588405 10.156618 5.326900 6.342664 7.095408 8.657847 9.527035 10.437916 6.467556 7.968462 7.419563 0.000000 3.769786 2.496807 6.927565 6.276420 5.104779 7.300355 7.822445 7.615932 9.067281 8.050383 8.302582 7.761148 9.002758 8.394789 5.046629 5.570035 6.235192 3.722609 2.178482 1.091308 7.397033 8.362159 9.518664 9.847976 7.424953 9.032772 8.821570 7.572441 9.114128 7.168810 7.679834 8.821444 8.373486 8.766557 10.036236 7.580204 9.181554 8.913319 2.634937 0.000000 C14H20O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2773999999998 AuxInfo=1/0/N:13,14,11,12,9,10,19,20,7,8,15,16,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:40SSOOO1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s7;s8;s7;s8;s9;s10;;s3s5s15;s4s6s15;s1s2s15;s1;s2s19;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940353 0.2198368 0.1466008 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= 14196 NPrTT= 69856 LenC2= 12161 LenP2D= 36696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1640.68418230171 -1640.68278338384 0.001398917871 -1640.46872489766 0.214058486175 -1640.49480584865 -0.026080950988 -1641.20923269783 -0.714426849180 -1641.21134184616 -0.002109148326 -1641.25733563108 -0.045993784918 -1641.25898105184 -0.001645420764 -1641.25910777834 -0.000126726497 -1641.25917687087 -0.000069092535 -1641.25918473857 -0.000007867699 -1641.25945638091 -0.000271642337 -1641.25945559295 0.000000787956 -1641.25945680266 -0.000001209707 -1641.25945695744 -0.000000154783 -1641.25945710048 -0.000000143041 -1641.25945710551 -0.000000005031 -1641.25945710579 -0.000000000275 -1641.25945710586 -0.000000000071 -1641.25945710583 0.000000000030 -1641.25945711 20 1.635047656727e+03 -7.685252814415e+03 2.499023988991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 2818572288 MDV= 2277263187 LenX= 2277263187 LenY= 2277197210 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588884. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.45D+02 1.51D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.75D+02 3.73D+00. 120 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.91D+00 1.61D-01. 120 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.11D-03 4.29D-03. 72 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.55D-07 3.84D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.56D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.96D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.68D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.866 -23.236 239.632 -11.584 14.767 136.850 484.352 -48.182 472.363 -44.697 61.206 217.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2532.100S Sat Sep 2 06:38:38 2017 -88.14171 -88.13941 -18.79796 -18.79205 -18.75163 -18.75134 -10.02748 -10.02483 -9.99641 -9.95788 -9.95424 -9.95246 -9.95126 -9.93797 -9.89898 -9.89243 -9.88890 -9.88096 -9.88095 -9.87671 -7.74228 -7.73918 -5.76503 -5.76184 -5.75963 -5.75656 -5.75281 -5.74989 -1.00126 -0.99447 -0.92228 -0.91813 -0.82743 -0.75139 -0.72658 -0.72036 -0.71778 -0.66980 -0.65942 -0.65228 -0.59478 -0.58331 -0.55893 -0.55570 -0.53524 -0.51454 -0.49842 -0.48449 -0.46952 -0.46428 -0.42194 -0.41530 -0.40765 -0.39768 -0.39516 -0.38820 -0.38323 -0.38007 -0.37597 -0.37150 -0.36795 -0.36407 -0.35668 -0.35495 -0.34955 -0.34454 -0.32963 -0.32195 -0.31536 -0.30645 -0.30390 -0.30071 -0.30031 -0.29845 -0.29299 -0.28043 -0.27890 -0.27154 -0.26530 -0.24778 -0.24494 -0.22249 -0.21951 -0.19513 -0.08967 -0.04858 -0.04716 -0.04209 0.00290 0.01436 0.03728 0.04999 0.06949 0.07084 0.09236 0.09323 0.09802 0.10023 0.11441 0.12763 0.12951 0.13369 0.13619 0.14192 0.14909 0.16138 0.16425 0.16668 0.16792 0.17314 0.17523 0.18226 0.18520 0.19021 0.19487 0.19820 0.20138 0.20617 0.21015 0.21386 0.21581 0.21970 0.22887 0.23703 0.23912 0.25253 0.25404 0.26161 0.26565 0.26793 0.27102 0.28407 0.29062 0.29418 0.29824 0.30251 0.31045 0.31622 0.32905 0.33259 0.33474 0.34512 0.34697 0.34999 0.35091 0.36612 0.37248 0.37788 0.38404 0.38746 0.39192 0.41234 0.41465 0.43160 0.43900 0.44690 0.45448 0.45837 0.46676 0.47931 0.48751 0.49528 0.50064 0.51105 0.51770 0.52826 0.53998 0.54953 0.56803 0.57664 0.58147 0.59302 0.60076 0.61638 0.67430 0.69893 0.70604 0.70862 0.73023 0.74012 0.75197 0.78114 0.82554 0.83423 0.84469 0.85512 0.86787 0.87601 0.88291 0.89255 0.89960 0.92913 0.95885 0.96851 0.98556 0.99597 1.00573 1.01378 1.02825 1.03418 1.04964 1.05581 1.06433 1.07464 1.08068 1.08975 1.09200 1.10820 1.11689 1.12052 1.13311 1.13421 1.14543 1.15901 1.17912 1.21151 1.21864 1.22573 1.26232 1.26979 1.28867 1.30527 1.36442 1.37304 1.68795 1.69863 1.77474 1.80146 5.07894 5.08328 5.11060 5.13624 5.23007 5.30500 7.36704 7.47574 22.30369 22.35398 22.47600 22.48582 22.57871 22.58113 22.60111 22.60747 22.62599 22.63477 22.64076 22.65976 22.66592 22.71755 41.52412 41.53566 41.56922 41.57877 191.61202 191.74795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O C 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 H H H H H 0.357907 0.396626 -0.272094 -0.314577 -0.285738 -0.225782 0.060556 0.071359 -0.379138 -0.377262 -0.709537 -0.708876 -0.692845 -0.689166 0.270552 0.225733 0.220969 -0.677822 -0.375978 -0.386658 0.225045 0.230919 0.218597 0.190641 0.208287 0.193136 0.232131 0.249171 0.208964 0.218325 0.251764 0.213401 0.239313 0.206090 0.213940 0.240002 0.208509 0.213934 0.264881 0.264722 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 S O O O O C C C C C C C C C C C C C C 0.357907 0.396626 -0.272094 -0.314577 -0.285738 -0.225782 0.285601 0.302278 0.030101 0.024161 -0.019271 -0.025386 -0.033503 -0.026721 0.270552 0.225733 0.220969 -0.677822 -0.111097 -0.121936 0.00000 -1.15831098e+00 5.74326828e-02 4.61711814e-01 2.56866077e+02 -2.32356853e+01 2.39631942e+02 -1.15835722e+01 1.47674963e+01 1.36849750e+02 -16.8616 -10.0752 0.0017 0.0020 0.0021 6.2964 8.1682 11.4095 37.6472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7547 -4.2177 37.5848 41.3513 57.2599 64.7307 80.3112 85.3211 86.8207 108.4903 114.6265 141.1505 167.4488 188.6926 210.5869 213.2269 215.8801 218.7477 225.5314 244.7334 256.0410 277.7374 297.6817 342.1270 372.5867 384.9407 390.6778 417.7471 431.9967 433.5187 456.4583 475.6697 480.6567 520.0965 586.3120 641.2980 662.7154 670.5098 686.2455 716.2531 738.6965 757.3871 760.1175 765.0712 815.1827 816.7191 838.7369 846.0950 851.3977 866.7641 896.5985 965.6307 967.5762 991.7524 993.8374 1015.5386 1035.7599 1035.9858 1094.6416 1107.5520 1109.7464 1127.1091 1128.4686 1165.9144 1178.7497 1183.3985 1236.2156 1256.5429 1261.0747 1270.7815 1293.5997 1297.1022 1327.4453 1337.3027 1354.1526 1357.6608 1383.4685 1387.4763 1388.5627 1390.3143 1451.8214 1452.4600 1464.4010 1465.7654 1474.5601 1475.7327 1478.7095 1479.8799 1480.7903 1487.1104 1488.4908 1550.3642 1563.2292 1617.3608 2981.2987 2982.2114 2984.8659 2987.4951 2989.9283 2992.1853 3013.1576 3016.6769 3040.7622 3044.9892 3075.2604 3076.8239 3085.3979 3087.3256 3092.4682 3093.6626 3101.0941 3103.9493 3191.7336 3219.7184 3.2984 3.5520 3.8606 5.1013 5.1736 4.0164 4.7926 3.8256 6.4862 2.2984 2.0946 6.0942 3.0404 2.5333 2.0904 1.3648 1.2979 1.1436 2.0208 2.7579 4.8159 4.4585 5.7047 5.0821 4.1879 3.4018 4.4335 4.1786 3.6743 3.3413 11.3679 3.0184 3.1055 9.7548 9.1912 8.7677 8.7129 1.2265 7.3740 4.5480 2.7778 4.0539 2.2375 3.6936 1.8520 1.9343 3.6990 2.8476 1.2348 2.7305 5.0832 1.2677 1.2767 1.3975 1.4194 11.6686 3.1709 3.1957 1.0421 1.7879 1.8032 2.2683 2.2335 5.0144 2.0215 2.1402 1.4644 1.5444 1.2677 1.7198 1.3057 1.3848 1.2568 1.5171 1.6927 1.7115 1.2212 1.2222 1.2139 1.2130 1.0768 1.0753 1.0986 1.0638 1.0448 1.0464 1.7193 1.0486 1.8369 1.0873 1.0641 10.5246 7.9876 11.9600 1.0368 1.0468 1.0456 1.0515 1.0400 1.0444 1.0863 1.0870 1.0990 1.0994 1.0995 1.0996 1.0986 1.0985 1.0999 1.1000 1.1005 1.1009 1.0856 1.1053 0.0002 0.0000 0.0032 0.0051 0.0100 0.0099 0.0182 0.0164 0.0288 0.0159 0.0162 0.0715 0.0502 0.0531 0.0546 0.0366 0.0356 0.0322 0.0606 0.0973 0.1860 0.2026 0.2978 0.3505 0.3425 0.2970 0.3987 0.4296 0.4040 0.3700 1.3955 0.4024 0.4227 1.5547 1.8616 2.1245 2.2546 0.3249 2.0460 1.3747 0.8931 1.3701 0.7617 1.2738 0.7251 0.7602 1.5331 1.2011 0.5274 1.2086 2.4076 0.6964 0.7042 0.8098 0.8260 7.0902 2.0043 2.0208 0.7357 1.2922 1.3084 1.6978 1.6757 4.0161 1.6549 1.7659 1.3185 1.4367 1.1878 1.6364 1.2873 1.3727 1.3048 1.5986 1.8288 1.8587 1.3771 1.3863 1.3790 1.3815 1.3373 1.3366 1.3881 1.3466 1.3385 1.3427 2.2150 1.3531 2.3732 1.4168 1.3891 14.9048 11.5003 18.4330 5.4295 5.4854 5.4887 5.5294 5.4777 5.5093 5.8108 5.8282 5.9869 6.0060 6.1265 6.1334 6.1620 6.1690 6.1975 6.2026 6.2357 6.2493 6.5159 6.7507 0.2064 0.1150 2.8685 0.5829 0.5434 0.1785 1.3654 2.6227 0.2891 0.1086 0.3025 0.1293 0.4230 3.4179 0.2302 0.5042 1.1896 0.1008 1.6890 4.0271 10.7624 2.6954 2.2173 1.6348 4.5172 9.1095 12.1247 0.1466 6.3112 0.3718 16.7829 0.9201 1.5816 11.7996 1.6612 5.1492 3.8146 108.8649 3.7806 8.7110 2.5817 6.3504 9.8414 16.1653 23.7258 18.5395 0.9392 1.5574 0.0963 30.4254 94.3302 8.4769 6.6858 42.2586 64.1620 412.5505 21.6975 7.2336 2.0001 47.5184 25.4018 26.0282 22.4618 358.7995 30.5457 28.2576 111.0926 98.3458 10.1747 205.0631 1.4939 19.4129 1.4596 31.0659 2.6563 4.5899 22.0674 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