Gaussian 09 GINC-KIMIK2024 CBGUSER 000235603 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 398.3509999999997 0 1 AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6370.inp" -scrdir="/scratch/" chk=000235603.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 000235603 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 2 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 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 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 R41 R42 R43 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 12 13 12 8 8 9 9 10 11 12 18 21 14 16 15 17 18 19 22 29 23 30 24 31 25 32 20 26 33 21 34 26 27 36 28 37 27 38 28 39 35 40 41 1.8018 1.764 1.646 1.2113 1.2511 1.2179 1.2184 1.4611 1.4611 1.3569 1.4568 1.4799 1.4029 1.4036 1.4029 1.4031 1.4156 1.3985 1.3971 1.0896 1.3972 1.0898 1.3976 1.091 1.3972 1.089 1.4037 1.3896 1.1004 1.3945 1.1017 1.4151 1.3991 1.0902 1.3991 1.09 1.399 1.0907 1.3987 1.0898 1.0995 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 11 3 3 4 5 5 6 7 7 14 7 7 15 1 1 2 1 1 18 10 10 22 11 11 23 10 10 24 11 11 25 8 8 13 13 13 26 18 18 21 9 9 20 14 14 27 15 15 28 16 16 27 17 17 28 19 19 21 22 22 24 23 23 25 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 11 12 12 4 18 18 6 21 21 14 16 16 15 17 17 2 7 7 18 19 19 22 29 29 23 30 30 24 31 31 25 32 32 13 20 20 26 33 33 21 34 34 20 26 26 27 36 36 28 37 37 27 38 38 28 39 39 21 35 35 24 40 40 25 41 41 106.386 115.9748 121.7619 122.2021 124.3554 121.2616 114.3826 125.4964 117.3064 117.197 118.8241 119.7041 121.4648 119.7787 118.7634 121.4421 126.6378 110.7787 122.3213 111.941 128.644 119.3677 118.8417 120.5305 120.6277 118.7508 120.8478 120.3926 118.7568 121.0681 120.1749 118.867 120.6856 120.4463 117.0373 121.3756 121.5863 119.7584 121.1529 119.0848 117.8185 120.7994 121.3818 119.5193 119.2756 121.2045 120.3418 119.6723 119.9857 120.4592 119.5755 119.9647 120.389 119.5951 120.0158 120.347 119.6366 120.0157 120.2261 120.72 119.0538 120.1951 119.9192 119.8856 120.1336 119.9209 119.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 13 13 12 12 11 11 12 12 10 10 12 12 10 10 11 11 3 3 4 4 5 5 6 6 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 1 1 19 19 1 1 18 18 10 10 29 29 11 11 30 30 10 10 31 31 11 11 32 32 8 8 13 13 13 13 33 33 18 18 34 34 9 9 20 20 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 2 7 18 19 14 16 14 16 15 17 15 17 1 2 1 2 13 20 13 20 20 26 20 26 22 29 22 29 24 31 24 31 23 30 23 30 25 32 25 32 8 20 8 20 26 33 26 33 27 36 27 36 28 37 28 37 27 38 27 38 28 39 28 39 21 34 21 34 21 35 21 35 9 26 9 26 19 35 19 35 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 41 34.9014 -150.914 -171.6314 10.9204 -69.2426 109.8114 113.5429 -67.4031 120.1127 -58.4603 -62.6863 118.7407 1.1203 175.5992 -175.9202 -1.4412 176.9647 -3.3437 -3.2271 176.4644 -179.218 0.5188 0.6239 -179.6393 179.9727 -0.1469 0.936 -179.1836 179.7085 -0.4437 -1.2632 178.5847 -178.7277 2.3422 -0.1939 -179.124 178.573 -1.8228 0.0247 179.6289 -0.3437 179.9655 177.3696 -2.3213 179.3923 -1.3385 2.1084 -178.6224 -0.0856 179.759 -179.9659 -0.1212 0.2627 -179.4433 179.1978 -0.5082 0.7441 -179.1469 -179.1051 1.0038 0.0776 179.7696 -179.5275 0.1644 -178.5692 1.2582 1.1083 -179.0643 -0.762 179.3206 179.9537 0.0363 -179.9849 0.2835 0.1888 -179.5428 179.808 -0.2732 -0.4597 179.459 -0.4142 179.5718 179.7417 -0.2723 -0.1652 -179.8667 179.5397 -0.1619 0.078 -179.908 179.9686 -0.0175 -0.0085 179.693 -179.6993 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 20503 NPrTT= 104821 LenC2= 16381 LenP2D= 49333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.89D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00577 0.00640 0.00852 0.01041 0.01429 0.01597 0.01645 0.01712 0.01764 0.01800 0.01884 0.01989 0.02038 0.02069 0.02076 0.02083 0.02085 0.02092 0.02096 0.02099 0.02102 0.02104 0.02105 0.02108 0.02109 0.02111 0.02115 0.02115 0.02117 0.02133 0.02140 0.02178 0.02195 0.03135 0.06417 0.09131 0.09638 0.15671 0.15899 0.15969 0.15989 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16016 0.16107 0.17458 0.21266 0.21966 0.21999 0.22011 0.22057 0.22890 0.23374 0.23522 0.23536 0.24164 0.24756 0.24847 0.25002 0.25030 0.25043 0.25124 0.25205 0.25678 0.25741 0.27725 0.28765 0.33369 0.33522 0.33739 0.34095 0.34706 0.34737 0.34791 0.34820 0.34829 0.34843 0.34849 0.34864 0.34924 0.34933 0.35763 0.36740 0.37130 0.37669 0.41259 0.41471 0.41654 0.41724 0.41774 0.42151 0.42849 0.44908 0.45147 0.45286 0.45450 0.45556 0.45726 0.45879 0.46068 0.46096 0.46251 0.47084 0.48241 0.50723 0.64307 0.73483 0.81539 0.96124 0.97930 1.30662 RFO step: Lambda=-3.29237739D-07. 1 2 3 0.00180756 0.00000128 0.00000000 0.00000065 0.00000020 0.00000020 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 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62886 3.44972 3.19299 2.43792 2.44387 2.44000 2.43760 2.76477 2.76194 2.61502 2.79869 2.80368 2.67202 2.67429 2.67270 2.67126 2.69418 2.68389 2.66699 2.06897 2.66586 2.06681 2.66852 2.06934 2.66903 2.06832 2.66383 2.65220 2.06231 2.65099 2.06504 2.67018 2.67462 2.06943 2.67419 2.06962 2.67195 2.06901 2.67084 2.06955 2.06476 2.06952 2.06964 1.78356 2.01550 2.14450 2.12153 2.17121 2.05975 2.05217 2.17199 2.05211 2.05909 2.08177 2.09252 2.10801 2.09897 2.07893 2.10444 2.16042 1.91200 2.20744 2.12606 2.10590 2.05067 2.08425 2.08914 2.10979 2.08545 2.09347 2.10422 2.08384 2.09286 2.10642 2.08650 2.09450 2.10219 2.12782 2.02543 2.12992 2.12130 2.07868 2.08308 2.06340 2.10260 2.11718 2.07503 2.08300 2.12508 2.09818 2.08875 2.09625 2.10058 2.08663 2.09597 2.09799 2.08717 2.09803 2.09920 2.08667 2.09732 2.07539 2.12062 2.08716 2.09393 2.09477 2.09449 2.09018 2.09610 2.09691 0.39241 -2.83175 -2.42682 0.75142 -1.19315 1.90372 2.00937 -1.17695 2.19260 -0.90508 -1.00905 2.17646 -0.12029 2.93596 3.08586 -0.14108 2.70382 -0.44257 -0.44831 2.68848 3.13632 -0.01800 -0.00516 3.12370 3.11173 -0.03219 0.01527 -3.12865 -3.11724 0.03620 -0.02106 3.13238 -3.10415 0.04752 -0.00712 -3.13864 3.10496 -0.03699 0.00743 -3.13453 -0.00443 -3.14094 3.10162 -0.03488 3.11705 -0.00805 0.01056 -3.11454 -0.00188 3.13488 -3.14112 -0.00436 0.00189 -3.14061 3.13334 -0.00916 0.01347 -3.12888 -3.14006 0.00077 -0.00251 3.13596 3.13945 -0.00527 -3.10428 0.03227 0.03250 -3.11413 0.01487 -3.12139 3.13993 0.00367 3.12301 -0.00553 -0.01350 3.14114 3.13703 -0.00979 -0.01768 3.11869 -0.00553 3.13651 3.14092 -0.00023 0.00296 -3.13944 -3.13772 0.00307 -0.00033 3.14082 -3.14116 -0.00001 -0.00265 3.13975 -3.14109 0.00130 -0.00001 0.00002 0.00017 0.00010 -0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00022 -0.00010 -0.00012 -0.00004 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00004 0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00007 -0.00015 0.00008 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00012 0.00005 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00014 0.00009 -0.00003 -0.00007 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00004 -0.00008 0.00003 -0.00007 0.00004 -0.00002 0.00002 0.00000 -0.00076 -0.00054 0.00014 0.00081 -0.00156 -0.00128 -0.00190 -0.00162 0.00024 0.00039 0.00055 0.00070 0.00093 0.00118 0.00058 0.00083 0.00074 0.00035 0.00076 0.00037 0.00031 0.00046 0.00001 0.00016 0.00010 0.00026 -0.00018 -0.00002 -0.00006 -0.00011 0.00022 0.00017 0.00014 0.00004 -0.00001 -0.00011 -0.00009 0.00002 0.00006 0.00017 -0.00006 0.00035 -0.00072 -0.00030 -0.00030 -0.00007 0.00034 0.00057 0.00008 0.00012 -0.00008 -0.00004 -0.00007 -0.00001 0.00003 0.00010 -0.00016 0.00003 -0.00011 0.00007 -0.00003 -0.00001 -0.00013 -0.00012 0.00048 0.00049 0.00009 0.00010 -0.00017 0.00001 -0.00039 -0.00022 0.00026 0.00010 0.00025 0.00009 -0.00022 -0.00039 -0.00006 -0.00023 -0.00002 -0.00015 -0.00005 -0.00019 0.00011 0.00009 0.00004 0.00002 0.00006 0.00019 -0.00013 0.00001 -0.00006 -0.00004 -0.00007 -0.00005 -0.00033 0.00023 0.00038 0.00019 -0.00013 0.00006 0.00005 0.00013 -0.00019 -0.00028 -0.00023 -0.00036 -0.00010 0.00005 0.00001 0.00004 -0.00004 0.00008 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 0.00000 -0.00003 -0.00001 0.00011 -0.00013 0.00006 -0.00007 0.00001 0.00012 -0.00008 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00013 0.00022 -0.00060 0.00038 -0.00011 -0.00001 0.00013 -0.00008 0.00003 0.00004 -0.00005 0.00001 0.00005 0.00011 -0.00003 -0.00009 0.00018 -0.00013 0.00000 0.00016 -0.00015 -0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00010 0.00010 0.00004 0.00008 -0.00013 0.00007 -0.00007 0.00001 -0.00004 0.00006 -0.00002 0.00002 -0.00020 0.00018 0.00010 0.00000 -0.00010 0.00000 0.00006 -0.00006 0.00003 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00011 0.00002 -0.00013 0.00007 -0.00010 0.00004 -0.00002 0.00002 0.00000 -0.00127 -0.00058 0.00003 0.00022 -0.00206 -0.00182 -0.00211 -0.00187 0.00040 0.00058 0.00042 0.00060 0.00118 0.00191 0.00113 0.00186 0.00084 0.00049 0.00109 0.00074 0.00025 0.00033 0.00036 0.00044 0.00021 0.00031 -0.00003 0.00007 -0.00019 -0.00017 0.00006 0.00008 0.00008 -0.00003 -0.00011 -0.00021 -0.00003 0.00010 0.00015 0.00028 -0.00072 -0.00035 -0.00091 -0.00054 0.00022 0.00047 0.00040 0.00065 0.00001 -0.00002 -0.00009 -0.00012 -0.00003 0.00003 0.00008 0.00013 -0.00007 0.00006 -0.00009 0.00004 -0.00006 -0.00004 -0.00019 -0.00017 0.00056 0.00049 0.00021 0.00015 0.00005 0.00024 -0.00020 -0.00001 0.00035 0.00027 0.00042 0.00034 -0.00049 -0.00067 -0.00040 -0.00058 -0.00002 -0.00011 0.00001 -0.00008 0.00011 0.00005 0.00006 0.00000 0.00005 0.00013 -0.00008 0.00001 -0.00007 -0.00001 -0.00009 -0.00003 3.62853 3.44995 3.19337 2.43811 2.44375 2.44006 2.43765 2.76490 2.76176 2.61474 2.79846 2.80332 2.67192 2.67434 2.67271 2.67130 2.69414 2.68396 2.66700 2.06897 2.66581 2.06677 2.66846 2.06935 2.66900 2.06831 2.66394 2.65207 2.06237 2.65092 2.06505 2.67030 2.67454 2.06943 2.67416 2.06960 2.67197 2.06898 2.67078 2.06954 2.06478 2.06952 2.06963 1.78369 2.01572 2.14390 2.12191 2.17110 2.05974 2.05230 2.17191 2.05215 2.05913 2.08172 2.09253 2.10806 2.09908 2.07890 2.10435 2.16060 1.91187 2.20744 2.12622 2.10574 2.05066 2.08421 2.08915 2.10983 2.08548 2.09347 2.10419 2.08384 2.09276 2.10652 2.08654 2.09458 2.10206 2.12788 2.02536 2.12993 2.12126 2.07874 2.08306 2.06342 2.10239 2.11736 2.07513 2.08300 2.12498 2.09818 2.08881 2.09619 2.10061 2.08659 2.09599 2.09791 2.08724 2.09803 2.09920 2.08664 2.09734 2.07550 2.12065 2.08702 2.09400 2.09466 2.09452 2.09016 2.09612 2.09691 0.39114 -2.83232 -2.42679 0.75164 -1.19521 1.90190 2.00726 -1.17882 2.19299 -0.90450 -1.00864 2.17705 -0.11911 2.93787 3.08699 -0.13922 2.70466 -0.44208 -0.44723 2.68922 3.13657 -0.01767 -0.00480 3.12414 3.11195 -0.03187 0.01524 -3.12858 -3.11743 0.03603 -0.02100 3.13246 -3.10407 0.04750 -0.00723 -3.13884 3.10494 -0.03689 0.00758 -3.13425 -0.00515 -3.14129 3.10072 -0.03542 3.11727 -0.00758 0.01096 -3.11389 -0.00187 3.13486 -3.14121 -0.00448 0.00187 -3.14058 3.13342 -0.00903 0.01340 -3.12883 -3.14015 0.00081 -0.00257 3.13592 3.13926 -0.00544 -3.10372 0.03276 0.03272 -3.11398 0.01492 -3.12115 3.13973 0.00366 3.12336 -0.00526 -0.01308 3.14148 3.13654 -0.01047 -0.01808 3.11810 -0.00554 3.13641 3.14093 -0.00030 0.00307 -3.13938 -3.13766 0.00307 -0.00028 3.14095 -3.14124 0.00000 -0.00272 3.13974 -3.14118 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000033 0.008567 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.455911e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 5 6 7 7 7 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 12 13 12 8 8 9 9 10 11 12 18 21 14 16 15 17 18 19 22 29 23 30 24 31 25 32 20 26 33 21 34 26 27 36 28 37 27 38 28 39 35 40 41 1.9203 1.8255 1.6897 1.2901 1.2932 1.2912 1.2899 1.4631 1.4616 1.3838 1.481 1.4836 1.414 1.4152 1.4143 1.4136 1.4257 1.4203 1.4113 1.0949 1.4107 1.0937 1.4121 1.095 1.4124 1.0945 1.4096 1.4035 1.0913 1.4028 1.0928 1.413 1.4153 1.0951 1.4151 1.0952 1.4139 1.0949 1.4133 1.0952 1.0926 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-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 = -0.0001|-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 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 12 10 10 11 3 3 4 5 5 6 7 7 14 7 7 15 1 1 2 1 1 18 10 10 22 11 11 23 10 10 24 11 11 25 8 8 13 13 13 26 18 18 21 9 9 20 14 14 27 15 15 28 16 16 27 17 17 28 19 19 21 22 22 24 23 23 25 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 11 12 12 4 18 18 6 21 21 14 16 16 15 17 17 2 7 7 18 19 19 22 29 29 23 30 30 24 31 31 25 32 32 13 20 20 26 33 33 21 34 34 20 26 26 27 36 36 28 37 37 27 38 38 28 39 39 21 35 35 24 40 40 25 41 41 102.1907 115.4798 122.8706 121.5549 124.4014 118.015 117.5806 124.4458 117.5774 117.9769 119.2766 119.8927 120.7802 120.262 119.1141 120.5754 123.783 109.5496 126.477 121.8145 120.659 117.4948 119.4189 119.6989 120.8821 119.4875 119.9472 120.5627 119.3952 119.9123 120.689 119.5475 120.0058 120.4467 121.915 116.0488 122.0355 121.5415 119.0999 119.352 118.2241 120.4701 121.3052 118.8904 119.3473 121.7582 120.2169 119.6765 120.106 120.3544 119.5551 120.0904 120.2058 119.5861 120.2081 120.275 119.5573 120.1674 118.9112 121.5028 119.5852 119.9735 120.0212 120.0052 119.7586 120.0976 120.1438 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 12 12 11 11 12 12 10 10 12 12 10 10 11 11 3 3 4 4 5 5 6 6 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 1 1 19 19 1 1 18 18 10 10 29 29 11 11 30 30 10 10 31 31 11 11 32 32 8 8 13 13 13 13 33 33 18 18 34 34 9 9 20 20 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 21 21 21 21 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 26 26 26 26 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 2 7 18 19 14 16 14 16 15 17 15 17 1 2 1 2 13 20 13 20 20 26 20 26 22 29 22 29 24 31 24 31 23 30 23 30 25 32 25 32 8 20 8 20 26 33 26 33 27 36 27 36 28 37 28 37 27 38 27 38 28 39 28 39 21 34 21 34 21 35 21 35 9 26 9 26 19 35 19 35 24 40 24 40 25 41 25 41 22 40 22 40 23 41 23 22.4833 -162.2471 -139.0466 43.053 -68.3626 109.0749 115.1285 -67.434 125.6264 -51.8573 -57.8144 124.7018 -6.892 168.218 176.8067 -8.0833 154.9176 -25.3573 -25.6864 154.0387 179.698 -1.0315 -0.2957 178.9747 178.2892 -1.8441 0.8751 -179.2582 -178.6047 2.0739 -1.2064 179.4722 -177.8546 2.7228 -0.408 -179.8306 177.9013 -2.1195 0.4257 -179.5952 -0.254 -179.9626 177.7099 -1.9987 178.5937 -0.4613 0.6051 -178.45 -0.1077 179.6153 -179.9728 -0.2497 0.1084 -179.9436 179.5274 -0.5246 0.7716 -179.2719 -179.9123 0.0441 -0.1437 179.677 179.8773 -0.3021 -177.8623 1.8489 1.8624 -178.4263 0.852 -178.8424 179.9047 0.2103 178.9351 -0.317 -0.7736 179.9743 179.7384 -0.5612 -1.0128 178.6876 -0.3167 179.7089 179.9614 -0.0129 0.1694 -179.8764 -179.7783 0.1759 -0.0189 179.9555 -179.9751 -0.0007 -0.1516 179.8942 -179.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.3509999999997 AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081434 0.000000 3.951645 6.659496 0.000000 2.061116 5.050435 2.177819 0.000000 6.702751 7.013367 6.341766 6.980365 0.000000 6.639905 7.777899 5.011304 6.258672 2.165933 0.000000 2.611925 2.634143 6.494156 4.415727 8.556640 8.930007 0.000000 2.757761 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3.446228 6.108283 4.344870 5.407817 0.000000 5.014231 4.589177 8.632723 7.089328 10.995334 11.356547 2.692537 7.692712 10.542638 2.813445 2.177971 3.783623 6.539786 3.659579 3.445808 2.976410 1.094505 7.591918 7.006768 8.829686 9.133627 4.458036 3.922298 3.924196 2.181623 8.327259 4.572997 3.444359 4.102770 4.345178 2.976071 0.000000 2.947158 2.831645 5.759227 4.965819 4.829304 5.768960 3.899222 4.704002 4.657207 4.771672 4.741440 2.835170 2.171568 5.243213 4.594766 5.627577 6.089460 3.424566 1.091328 3.921474 3.414726 6.406435 5.863483 6.720640 7.092799 2.159239 7.062526 7.001269 4.986096 3.750584 5.678786 6.507757 0.000000 5.025454 6.144188 2.439936 3.869263 3.992439 2.453573 7.485921 2.643124 2.712202 7.905246 8.699347 6.219838 3.467292 8.704297 9.076336 7.887433 9.711426 2.177955 3.922927 1.092773 2.180641 9.408552 10.381600 8.656477 10.940549 3.453468 9.385843 11.247526 8.958622 8.491263 7.503115 9.658970 5.014230 0.000000 5.010132 4.615772 6.068991 6.118376 2.435658 3.981261 6.347601 5.384118 2.701473 7.243394 7.102707 5.155443 3.460043 7.716968 6.785256 7.976298 8.428841 3.905711 2.183161 3.439796 2.171372 8.814296 7.892016 9.037898 9.338877 1.092622 9.420739 9.105339 7.427320 5.860686 7.896637 8.868194 2.509441 4.343967 0.000000 5.472020 7.250293 9.307469 7.074151 11.501290 11.850818 4.652960 8.099908 11.046176 3.431897 5.171386 5.653078 7.041689 2.172883 5.833954 3.926594 5.465679 8.067052 7.512964 9.324755 9.639735 1.095096 6.672610 3.442813 6.356051 8.827599 2.181135 6.911903 2.515488 5.988941 5.021596 5.331906 6.997817 10.149140 9.350818 0.000000 6.966293 4.978449 10.930882 9.704178 10.258084 11.575457 4.661941 9.878323 10.412614 5.682498 3.431652 5.199232 7.646621 5.771091 2.171117 6.863012 3.923001 9.011066 7.114743 9.779602 9.330185 7.022073 1.095195 7.943307 3.440173 8.047401 8.014892 2.180847 5.096516 2.507100 7.098986 5.017481 6.132064 10.828339 7.946968 7.379393 0.000000 4.716335 6.782687 7.141329 5.141055 11.470025 11.113421 4.660959 6.296785 10.641744 3.432591 5.556330 5.286955 6.434954 3.926910 6.879559 2.172451 5.382082 6.943996 7.540545 8.348051 9.183347 3.443518 7.866676 1.094873 6.604399 8.847315 2.180774 7.753209 5.021678 7.278462 2.511605 4.524768 7.501160 8.880191 9.720674 4.349720 8.882928 0.000000 7.256525 6.031429 10.941323 9.516995 12.570588 13.220474 4.649217 10.019479 12.303473 5.023304 3.432742 5.700355 8.604935 5.473976 3.924702 5.430999 2.172616 9.751970 8.792041 10.879079 10.980558 6.255456 3.440941 6.223905 1.095158 10.021740 6.600530 2.180041 5.546884 5.018365 5.476622 2.507271 8.116774 11.763061 10.364374 6.866427 4.348193 6.814275 0.000000 5.694347 7.914402 8.716384 6.477530 12.270164 12.167646 5.375991 7.691200 11.576081 3.913298 6.126291 6.254676 7.405145 3.441957 7.195814 3.441417 6.090826 8.112435 8.279000 9.476198 10.128412 2.180264 8.102325 2.178823 7.144771 9.606263 1.095145 8.085036 4.353709 7.504381 4.351364 5.502527 8.041279 10.112059 10.347756 2.512573 8.998066 2.512474 7.418247 0.000000 8.028504 6.188868 11.931007 10.614914 12.259687 13.320464 5.378191 10.942448 12.253178 6.123944 3.917246 6.239226 9.055849 6.324734 3.443004 6.979301 3.442815 10.344687 8.840929 11.283988 11.068398 7.344559 2.180933 7.917837 2.179829 9.912031 8.083128 1.095207 5.950650 4.350148 7.131369 4.349891 7.974560 12.267736 9.988475 7.762416 2.513436 8.704444 2.513676 8.971671 0.000000 0.2535814 0.0881636 0.0715599 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= 295 295 295 295 295 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 20503 NPrTT= 104821 LenC2= 16152 LenP2D= 48382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 296 297 298 298 299 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1990.54189330320 -1990.67770962424 -0.135816321032 -1980.77152652571 9.906183098526 -1990.64964122992 -9.878114704209 -1989.65031644637 0.999324783554 -1991.09970098729 -1.449384540927 -1991.03410159088 0.065599396408 -1990.66668509563 0.367416495254 -1990.66674473347 -0.000059637836 -1990.07722819020 0.589516543263 -1990.59464940913 -0.517421218925 -1986.67862570874 3.916023700385 -1990.99588283210 -4.317257123359 -1991.12956152978 -0.133678697683 -1991.14190656212 -0.012345032334 -1991.16506943877 -0.023162876649 -1991.16768766689 -0.002618228124 -1991.16936029880 -0.001672631907 -1991.16954591434 -0.000185615543 -1991.16958107245 -0.000035158109 -1991.16959023249 -0.000009160044 -1991.16959099640 -0.000000763905 -1991.16959112775 -0.000000131355 -1991.16959113423 -0.000000006481 -1991.16959113630 -0.000000002066 -1991.16959113660 -0.000000000296 -1991.16959113656 0.000000000036 -1991.16959114 27 1.985764701157e+03 -1.032411554001e+04 3.525354776657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77265161e+00 -2.78397547e-01 -5.00888171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 7 7 7 6 6 6 6 6 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 -0.045655796 -0.027417500 0.002626737 0.020102150 -0.038967878 0.022153127 0.064776230 0.080679593 0.003181335 -0.042145937 0.051770574 0.011243031 0.027453014 -0.091905643 -0.023316720 0.057352892 0.079922577 0.001170292 -0.025160824 0.008348298 -0.005505572 0.019975268 -0.054259429 -0.014563359 -0.069175114 0.011625890 0.018380432 0.000479412 -0.011070611 0.003211387 0.008507383 0.010416854 -0.001707360 -0.004330643 -0.016440623 -0.008986952 0.000867379 0.010188404 0.001267685 0.000403776 -0.005233572 -0.001075150 0.003648608 -0.000087892 -0.003597281 -0.002715081 -0.000227404 0.005341888 0.002608172 0.005251673 0.000669406 0.011108961 -0.010231459 -0.003728055 -0.004793898 -0.017707364 -0.002889194 0.006299116 0.014719500 0.000511205 -0.012669979 -0.002906009 0.004151877 -0.004512941 0.000863309 -0.010581147 0.001510549 -0.008767812 -0.006625859 0.000219129 0.008638188 0.007712492 -0.008852015 0.000881486 0.006968259 0.011904024 -0.007639406 -0.005173839 -0.003850481 0.010057596 -0.003658970 -0.007687076 -0.007235816 0.002282324 0.000693740 -0.003347146 -0.001130256 0.002001111 0.001060774 -0.001187603 0.001593416 -0.001559869 0.001835590 0.000614727 0.003533009 0.001136782 0.002288255 0.006596352 0.001668024 -0.003203129 -0.003921350 -0.000319087 -0.001121253 0.003982680 0.000252153 -0.001283636 0.000370228 -0.003288796 0.000029923 -0.003073469 -0.002074016 0.000010456 0.002342985 0.001823552 -0.002912127 0.000501446 0.002442653 -0.001361849 0.003336106 -0.001206486 -0.003015913 -0.003087269 0.000585470 0.091905643 0.020695674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1991.24440900151 -1991.24447886565 -0.000069864143 -1991.24447663132 0.000002234328 -1991.24447916048 -0.000002529159 -1991.24447920121 -0.000000040731 -1991.24447946890 -0.000000267688 -1991.24447948630 -0.000000017395 -1991.24447948668 -0.000000000380 -1991.24447948715 -0.000000000477 -1991.24447948714 0.000000000013 -1991.24447948714 0.000000000003 -1991.24447949 11 1.983555992215e+03 -1.017625916503e+04 3.452834005655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74115 1.22716 0.98019 1.00515 1.10562 0.84141 1.78937 1.79576 1.80702 0.21195 0.21098 0.20938 0.58691 0.66825 0.80990 0.34400 0.51128 0.82554 0.74106 1.22733 0.97797 1.00829 1.07521 0.86141 1.80409 1.79582 1.79570 0.21032 0.21197 0.21257 0.76812 0.65730 0.64624 0.71505 0.51020 0.64239 1.13278 0.85880 0.99323 0.93219 1.04900 1.24969 0.98282 0.29177 0.39614 0.30100 1.13280 0.85878 0.99449 0.93439 0.93373 1.20093 1.14201 0.22160 0.37481 0.38707 1.13277 0.85881 0.99249 0.92973 1.36234 0.91255 1.00865 0.44404 0.22156 0.33584 1.13277 0.85881 0.99299 0.93041 1.12674 1.10513 1.05107 0.31623 0.32325 0.35634 1.15918 0.83100 0.81576 0.75457 0.95434 0.98092 1.14387 0.04627 0.13347 0.37989 1.15965 0.83049 0.89185 0.65458 0.95005 0.99347 0.96919 0.11040 0.20565 0.23217 1.15966 0.83047 0.89482 0.64342 0.99742 0.95142 0.96127 0.16675 0.10756 0.26642 1.17438 0.81397 0.75806 0.38483 0.83469 0.82467 0.91088 0.14676 -0.10970 -0.08734 1.17440 0.81400 0.76198 0.35486 0.84843 0.84552 0.86902 0.00798 -0.09391 0.02698 1.17468 0.81403 0.77038 0.67585 0.83695 0.85821 0.77662 0.22672 0.22012 0.25981 1.17443 0.81391 0.74279 0.69134 0.85855 0.90688 0.79958 -0.03928 0.16572 0.23422 1.17439 0.81402 0.75551 0.54310 0.80469 0.92469 0.88226 0.16540 0.15021 0.12295 1.17439 0.81404 0.75646 0.52510 0.88465 0.89440 0.83306 0.19177 0.03386 0.22240 1.17439 0.81403 0.75514 0.53373 0.81365 0.89386 0.90687 0.18480 0.03174 0.21401 1.17438 0.81402 0.75554 0.53930 0.86079 0.93527 0.82090 0.10838 0.15615 0.17839 1.17436 0.81387 0.76214 0.40421 0.93926 0.79897 0.83811 -0.35365 -0.01631 0.15705 1.17440 0.81402 0.75933 0.51832 0.94269 0.88713 0.77734 0.02619 0.03343 0.16584 1.17435 0.81396 0.75578 0.59730 0.94126 0.90545 0.77784 0.17608 0.15880 0.18720 1.17438 0.81398 0.76856 0.36174 0.79472 0.92004 0.86395 -0.09655 -0.16669 0.13070 1.17442 0.81414 0.75717 0.52823 0.80454 0.89009 0.90853 0.19883 -0.02446 0.15088 1.17442 0.81416 0.75674 0.52623 0.85593 0.92069 0.82801 0.04868 0.13556 0.14545 1.17442 0.81415 0.75729 0.53115 0.79713 0.91207 0.89448 0.14419 0.12278 0.05491 1.17442 0.81414 0.75650 0.52681 0.87321 0.89693 0.83421 0.17013 -0.03187 0.19468 1.17439 0.81402 0.75824 0.57011 0.91286 0.91752 0.78273 0.11125 0.16561 0.19388 1.17443 0.81416 0.75768 0.54110 0.80222 0.91465 0.88130 0.19596 0.11563 0.03305 1.17443 0.81417 0.75703 0.53743 0.86601 0.91519 0.81889 0.12784 0.09333 0.13125 0.51264 0.23521 0.51342 0.22390 0.51238 0.21344 0.51380 0.23327 0.51079 0.19684 0.49652 0.17111 0.50494 0.19982 0.51455 0.24968 0.51493 0.25099 0.51413 0.24632 0.51487 0.25110 0.51450 0.24729 0.51489 0.24953 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 41 S S O O O O N N N C C C C C 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 0.328971 0.138945 -0.187432 -0.180603 -0.198783 -0.193744 -0.199275 0.002502 0.020789 0.348802 0.390748 -0.613369 -0.348131 -0.337233 -0.330138 -0.322214 -0.343099 0.481986 -0.098690 -0.488033 0.435176 -0.202358 -0.205872 -0.202568 -0.209162 -0.400597 -0.230175 -0.235565 0.252149 0.262682 0.274175 0.252924 0.292365 0.332368 0.295244 0.235776 0.234086 0.239551 0.234022 0.238202 0.235577 0.00000 -3.84559082e+00 -6.57122868e-01 -8.61321292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7745 -1.6702 -2.1893 10.1550 -195.0126 -173.9698 -170.7991 -1.2364 -0.5964 -0.6694 -15.0855 5.9574 9.1281 -1.2364 -0.5964 -0.6694 -431.7458 -41.2234 28.4222 -123.4939 30.3239 59.0026 -42.6778 14.0276 -10.7952 -11.5140 -15620.9105 -4341.3532 -1125.9526 -277.2467 751.8336 -657.4784 163.2489 558.4725 193.7679 -2774.3647 -2308.6514 -961.1861 -241.6004 133.1861 -248.1407 0 -1991.2444795 4.767E-9 5.45E-5 -11.2156695,4.4291769,6.7864926,-0.919266,-0.4434121,-0.4976827 C01 [X(C19H13N3O4S2)] -3.8455908 -0.6571229 -0.8613213 @ -0.000073494 -0.000025601 -0.000004017 0.000081761 -0.000151829 0.000034731 0.000053442 0.000042860 0.000073441 0.000040041 0.000000132 0.000046079 0.000012337 -0.000024790 -0.000010172 0.000003236 -0.000009122 0.000003320 0.000134205 -0.000127133 0.000012267 -0.000040091 -0.000122408 -0.000172448 -0.000127850 0.000056172 0.000023481 0.000028161 0.000035467 -0.000044642 0.000043817 0.000014673 -0.000001004 -0.000257956 0.000196316 -0.000027186 0.000000967 0.000044428 -0.000003507 0.000034720 -0.000005613 0.000020787 -0.000018059 -0.000022029 0.000001662 -0.000011968 0.000057123 -0.000007284 0.000003219 -0.000000313 -0.000002669 -0.000051433 0.000096142 0.000071680 0.000091064 -0.000039268 0.000003735 0.000037210 -0.000070763 -0.000032081 0.000173170 0.000028903 0.000001711 -0.000000109 0.000027029 0.000024612 -0.000000994 0.000017616 -0.000005608 0.000015254 -0.000012705 0.000030193 0.000006280 -0.000018130 -0.000013575 -0.000132697 0.000018081 0.000021651 0.000002121 -0.000035629 -0.000008179 0.000008682 0.000018653 -0.000002696 -0.000004508 0.000004289 0.000005244 -0.000014079 0.000005191 -0.000000190 -0.000003446 -0.000012580 0.000002337 -0.000015084 -0.000006272 -0.000001596 -0.000027723 -0.000012590 -0.000023950 -0.000012902 0.000022890 0.000014183 0.000013890 0.000000361 -0.000019157 -0.000000295 0.000010187 0.000006749 0.000000393 0.000007254 -0.000003131 0.000001031 -0.000006173 -0.000002609 0.000003737 -0.000000332 -0.000003937 0.000002959 -0.000002588 -0.000003427 0.000000991 0.000002103 -0.000004799 398.3509999999997 AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235603 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H13N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.3509999999997 0 1 AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7490.inp" -scrdir="/scratch/" chk=000235603-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 000235603 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 32 32 16 16 16 16 14 14 14 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 0 2 2 2 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 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 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| 0.000241 0.000076 0.084466 0.026908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2748.6246987898 322 748 322 106 106 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 41 41 41 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 0 398.3509999999997 AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.186052 0.000000 4.404814 6.143596 0.000000 2.765408 5.438013 2.285183 0.000000 6.829827 6.611639 6.308718 7.106144 0.000000 6.842496 7.254426 4.861837 6.222730 2.283684 0.000000 2.716787 2.747713 6.893992 5.305921 8.547350 9.030264 0.000000 3.184622 5.268027 1.290092 1.293241 6.074769 5.038352 5.778241 0.000000 6.138711 6.316464 5.070322 6.034445 1.291193 1.289921 8.135772 4.936578 0.000000 2.885202 4.092930 7.014123 5.091203 9.382289 9.667366 1.463052 5.862978 8.861003 0.000000 4.137321 3.160518 8.206497 6.732294 9.376337 10.072765 1.461557 7.139107 9.104877 2.473148 0.000000 1.920312 1.689656 5.834663 4.538649 7.259532 7.698237 1.383806 4.754119 6.814643 2.500620 2.483525 0.000000 1.825514 3.325283 3.650724 2.882162 5.041608 5.049809 4.121048 2.541356 4.313378 4.619109 5.364723 2.915580 0.000000 3.755058 5.106544 7.961341 5.897201 9.937179 10.361226 2.482569 6.742554 9.500332 1.413971 3.131860 3.540034 5.379762 0.000000 4.866474 3.324260 8.943131 7.593211 9.134821 10.139825 2.493984 7.858103 9.059618 3.602377 1.414330 3.122405 5.759470 3.924034 0.000000 3.128109 4.731278 6.581561 4.635475 9.922347 9.894548 2.491385 5.554815 9.241561 1.415175 3.482512 3.206957 4.937371 2.459686 4.785438 0.000000 5.099591 4.195671 8.950435 7.457641 10.642952 11.218972 2.478866 7.958242 10.312413 2.996008 1.413572 3.582007 6.478029 3.672732 2.456103 3.597521 0.000000 2.847663 4.427111 2.377514 2.374741 4.788546 4.176553 5.362430 1.481005 3.770904 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AuxInfo=1/0/N:27,28,22,24,23,25,14,16,15,17,26,19,20,10,11,21,18,13,12,7,9,8,5,6,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1,26.1,27.1/rA:41SS1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s7;s1s2s7;s1;s10;s11;s10;s11;s8s13;s13;s18;s9s20;s14;s15;s16;s17;s19s21;s22s24;s23s25;s14;s15;s16;s17;s19;s20;s26;s22;s23;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2535814 0.0881636 0.0715599 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= 20503 NPrTT= 104821 LenC2= 16152 LenP2D= 48382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 296 297 298 298 298 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1990.57717763127 -1990.68850139073 -0.111323759460 -1980.06756629268 10.620935098052 -1990.63578834210 -10.568222049416 -1990.94429213466 -0.308503792558 -1991.04612973560 -0.101837600943 -1990.84030980975 0.205819925850 -1991.22789195471 -0.387582144958 -1991.22859094785 -0.000698993143 -1991.23654991852 -0.007958970671 -1991.24352468286 -0.006974764339 -1991.24414823876 -0.000623555905 -1991.24429794951 -0.000149710747 -1991.24435479453 -0.000056845015 -1991.24438783017 -0.000033035641 -1991.24440023981 -0.000012409638 -1991.24445998462 -0.000059744811 -1991.24446846114 -0.000008476529 -1991.24444878450 0.000019676647 -1991.24446881778 -0.000020033287 -1991.24447050392 -0.000001686135 -1991.24447053067 -0.000000026753 -1991.24447053184 -0.000000001166 -1991.24447053301 -0.000000001168 -1991.24447053303 -0.000000000019 -1991.24447053316 -0.000000000130 -1991.24447053 26 1.983556077377e+03 -1.017625926791e+04 3.452834021206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 939524096 MDV= 939310671 LenX= 939310671 LenY= 939206546 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 1.44D+03 2.24D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.30D+03 8.27D+00. 123 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.90D+00 2.64D-01. 123 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.69D-03 5.70D-03. 112 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.07D-06 8.86D-05. 33 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.07D-10 1.13D-06. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.98D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 640 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.468 10.851 321.118 9.107 -20.608 185.163 831.296 53.466 760.487 76.677 -80.070 419.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7117.400S 2017-12-17T08:07:54.000+01:00 -88.13695 -88.06655 -18.81688 -18.81341 -18.81182 -18.81179 -14.22433 -14.22302 -14.08838 -10.02580 -10.00489 -9.99691 -9.99661 -9.97928 -9.97508 -9.96483 -9.95954 -9.95848 -9.93822 -9.93783 -9.93555 -9.93474 -9.93441 -9.93185 -9.93161 -9.92935 -9.92900 -9.92811 -7.73701 -7.66869 -5.76021 -5.75460 -5.74713 -5.69205 -5.68516 -5.67962 -1.12375 -1.12153 -0.96899 -0.96657 -0.92976 -0.85330 -0.80696 -0.79939 -0.78703 -0.76524 -0.73951 -0.71743 -0.70642 -0.70155 -0.69855 -0.67510 -0.67358 -0.64141 -0.59706 -0.59231 -0.58658 -0.57830 -0.56737 -0.54319 -0.53031 -0.51589 -0.50845 -0.49290 -0.48138 -0.48105 -0.47520 -0.47300 -0.46527 -0.45442 -0.44986 -0.44589 -0.43864 -0.43248 -0.42671 -0.41950 -0.41573 -0.40953 -0.40454 -0.39847 -0.38096 -0.37819 -0.36981 -0.36393 -0.35453 -0.34763 -0.34415 -0.33965 -0.33085 -0.32739 -0.32412 -0.29662 -0.28816 -0.27932 -0.27746 -0.27312 -0.26745 -0.26432 -0.26172 -0.25485 -0.25071 -0.24970 -0.24855 -0.23111 -0.21619 -0.20204 -0.15320 -0.14869 -0.09950 -0.08099 -0.07521 -0.06831 -0.06526 -0.05976 -0.04619 -0.02324 -0.01301 0.04039 0.05262 0.05933 0.06145 0.06825 0.07281 0.07554 0.08939 0.09801 0.10896 0.11035 0.11423 0.11556 0.12009 0.12410 0.12528 0.12800 0.13225 0.13856 0.14134 0.14281 0.14746 0.17810 0.17925 0.18434 0.18596 0.19058 0.19694 0.20498 0.20935 0.21637 0.22535 0.23093 0.23650 0.23823 0.24538 0.25105 0.25730 0.26602 0.26830 0.27069 0.28121 0.29031 0.29187 0.29471 0.29891 0.30114 0.30704 0.31416 0.32105 0.32310 0.32478 0.32895 0.33087 0.33255 0.33866 0.34551 0.34828 0.34977 0.35279 0.35966 0.36200 0.36519 0.37078 0.37326 0.37608 0.37761 0.38662 0.39365 0.39933 0.40728 0.41146 0.41312 0.42053 0.42636 0.43759 0.44139 0.44249 0.45115 0.45901 0.46441 0.46944 0.47218 0.48223 0.48659 0.50142 0.51092 0.51919 0.52107 0.52721 0.54077 0.54471 0.55559 0.56126 0.57396 0.57785 0.58132 0.58737 0.59110 0.59407 0.60337 0.60634 0.61295 0.62538 0.63004 0.63397 0.63818 0.64454 0.65366 0.66147 0.66806 0.67727 0.67766 0.68467 0.69193 0.69694 0.71096 0.71869 0.72757 0.74562 0.78834 0.79753 0.80817 0.80993 0.81823 0.84229 0.86129 0.86837 0.87915 0.88845 0.89528 0.89671 0.91085 0.91914 0.92437 0.93647 0.94724 0.95561 0.96892 0.97836 0.98120 1.00889 1.01847 1.03286 1.04100 1.06582 1.08562 1.09712 1.10449 1.11330 1.13310 1.14716 1.17513 1.20315 1.22694 1.24625 1.27121 1.29463 1.32235 1.37319 1.38698 1.41995 1.46131 1.47714 1.50313 1.53695 1.54133 1.70836 1.74285 5.12050 5.14144 5.17937 5.19064 5.21626 5.32308 7.39201 7.49867 22.22028 22.26974 22.32947 22.40945 22.50338 22.51242 22.52812 22.53332 22.53833 22.54389 22.60561 22.61322 22.62177 22.64325 22.64998 22.65460 22.73177 22.74263 22.75093 31.31487 31.34083 31.51595 41.43453 41.43845 41.52787 41.54788 191.63427 191.76183 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 41 S S O O O O N N N C C C C C 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 0.328491 0.138951 -0.187446 -0.180616 -0.198787 -0.193750 -0.199433 0.002444 0.020760 0.348642 0.390755 -0.613079 -0.347704 -0.337278 -0.330096 -0.322105 -0.343208 0.481923 -0.098604 -0.488026 0.435160 -0.202275 -0.205842 -0.202521 -0.209122 -0.400617 -0.230149 -0.235558 0.252134 0.262656 0.274173 0.252982 0.292360 0.332347 0.295259 0.235744 0.234074 0.239551 0.234017 0.238209 0.235581 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 21 22 23 24 25 26 27 28 S S O O O O N N N C C C C C C C C C C C C C C C C C C C 0.328491 0.138951 -0.187446 -0.180616 -0.198787 -0.193750 -0.199433 0.002444 0.020760 0.348642 0.390755 -0.613079 -0.347704 -0.085144 -0.067440 -0.047932 -0.090226 0.481923 0.193756 -0.155678 0.435160 0.033469 0.028232 0.037031 0.024895 -0.105358 0.008060 0.000023 0.00000 3.81067780e+00 -4.81178212e-02 1.20020003e+00 4.45468239e+02 1.08509662e+01 3.21117930e+02 9.10681578e+00 -2.06084344e+01 1.85162532e+02 -5.0288 -3.1676 -0.0021 -0.0020 -0.0014 5.0630 14.4648 17.1008 26.1752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7733 16.8669 26.0115 33.9787 43.7391 52.8656 55.6664 65.2149 71.5764 91.6743 106.7341 127.2593 137.0120 161.4426 169.0133 193.3034 236.2554 253.0562 267.9250 287.2299 291.9165 309.7803 329.9624 352.2518 387.8955 406.2892 409.3313 426.7978 438.4842 470.1257 480.2606 493.2261 507.9867 520.5093 564.4203 584.5741 591.4161 609.8688 622.0788 635.7753 648.5374 660.2554 692.3304 694.3165 699.6908 711.5020 730.1228 737.6734 755.5822 762.1873 777.6480 836.6262 839.9469 850.0292 867.2020 875.4301 921.3605 926.0648 948.8985 973.9789 975.4655 981.9763 984.3802 989.3231 989.8590 996.8193 1002.6451 1022.6164 1024.8379 1030.6679 1080.4778 1083.6426 1086.3330 1118.5646 1143.4894 1158.0812 1174.2524 1175.0904 1181.6149 1186.4902 1201.5448 1214.1928 1239.8010 1250.4320 1306.6557 1312.9305 1343.0681 1355.4212 1367.3219 1378.3828 1384.7574 1391.5095 1411.1803 1438.4514 1440.9070 1443.6654 1474.3855 1477.2154 1573.4317 1592.1545 1592.3992 1596.8844 1600.6466 1605.8398 3134.7985 3136.7321 3143.3996 3144.1356 3153.5928 3156.5817 3162.6854 3166.0067 3175.0267 3175.7174 3179.2428 3189.4947 3196.2844 9.8583 8.1663 7.5488 4.4664 5.5076 8.4763 10.4590 5.3364 6.4080 15.1752 6.1637 11.1956 10.5254 5.8996 9.4468 10.0776 5.5877 4.6676 10.2846 8.2551 5.4958 7.7540 13.1859 13.3693 9.2236 2.8363 2.8629 6.3147 5.2275 5.7002 4.1709 4.8826 7.1559 6.8535 7.0019 6.3887 5.9016 6.3631 6.4334 6.2741 7.8686 7.8825 9.5795 2.0890 1.8618 4.9894 4.4884 5.8108 12.0245 1.6466 2.1592 1.3948 1.2559 1.2499 8.5111 5.5171 1.4672 1.4913 1.4918 1.3965 3.3266 1.4085 1.6419 5.9593 5.4740 1.3452 1.3440 2.2959 2.6661 3.1015 1.5433 1.5446 1.7173 7.4458 1.4426 2.8257 1.0533 1.0576 1.1168 1.2044 11.2416 8.0086 4.6872 1.4547 1.5149 1.3534 4.4928 5.0404 10.5273 9.0254 9.9032 9.1837 7.2512 2.2165 2.2861 2.5693 2.2808 2.2690 8.7013 6.9644 6.6048 6.4946 6.1303 6.1441 1.0852 1.0854 1.0886 1.0888 1.0929 1.0931 1.0972 1.0967 1.1018 1.1011 1.0890 1.0923 1.0970 0.0011 0.0014 0.0030 0.0030 0.0062 0.0140 0.0191 0.0134 0.0193 0.0751 0.0414 0.1068 0.1164 0.0906 0.1590 0.2219 0.1838 0.1761 0.4350 0.4013 0.2759 0.4384 0.8458 0.9774 0.8177 0.2759 0.2826 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