Gaussian 09 GINC-KIMIK2030 CBGUSER 000223605 EM64L-G09RevD.01 3-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 306.2737999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4128.inp" -scrdir="/scratch/" chk=000223605.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 000223605 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 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 R41 R42 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 7 5 6 8 24 25 9 10 11 12 13 14 15 26 16 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 23 36 23 37 38 39 40 1.4468 1.4534 1.7298 1.7286 1.4905 1.4401 1.5117 1.1143 1.1196 1.4094 1.4058 1.3985 1.3985 1.4017 1.4023 1.3951 1.0879 1.3961 1.0977 1.398 1.0959 1.398 1.0957 1.3978 1.0888 1.3971 1.0947 1.399 1.0894 1.3982 1.0901 1.3993 1.0889 1.3993 1.089 1.3986 1.0882 1.399 1.0888 1.0873 1.0908 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 8 8 24 4 4 9 1 1 11 5 5 13 6 6 15 6 6 16 7 7 17 7 7 18 8 8 19 8 8 20 9 9 21 10 10 21 11 11 22 12 12 22 13 13 23 14 14 23 15 15 16 17 17 18 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 5 6 6 8 24 25 24 25 25 9 10 10 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 23 36 36 23 37 37 16 38 38 18 39 39 20 40 40 119.4335 110.0768 108.979 105.127 109.7486 102.0405 116.9005 121.0518 116.1433 112.8126 109.0115 107.8165 110.4704 110.4879 105.9763 117.97 121.9422 120.057 119.7128 120.0505 120.2351 120.2392 119.8685 119.8921 119.6108 120.0785 120.3064 119.5164 120.8063 119.6671 119.9199 120.1469 119.9309 119.9001 120.269 119.8297 119.9498 120.0902 119.9574 119.9485 119.8786 120.1667 120.4703 119.649 119.8805 120.6232 119.414 119.9603 119.8476 120.0103 120.142 119.8657 119.9829 120.1514 120.1284 119.8717 119.9995 120.1418 119.7984 120.0588 119.7172 120.1155 120.1667 120.2308 119.887 119.8821 119.936 120.0432 120.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 6 6 6 1 1 5 5 4 4 24 24 25 25 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 5 5 14 14 5 5 13 13 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 6 5 6 5 6 11 12 11 12 11 12 8 24 25 8 24 25 9 10 9 10 13 14 13 14 13 14 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 16 38 16 38 15 38 15 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 40 108.7486 -43.1589 -21.102 -173.0095 -135.6563 72.4363 -150.2838 29.2499 -17.7825 161.7512 93.3226 -87.1437 -76.5995 160.2929 45.678 76.6957 -46.412 -161.0268 -142.2191 35.7614 65.6726 -116.3468 -87.6261 92.5326 34.6661 -145.1752 151.6094 -28.2319 177.4864 -1.7653 -0.5337 -179.7854 -177.0902 4.071 0.8491 -177.9897 179.8114 0.3666 0.2785 -179.1662 -179.8461 -0.2547 -0.3149 179.2765 -179.2435 1.3478 0.5977 -178.811 179.221 -1.6798 -0.6208 178.4784 -0.0655 -179.8751 179.1844 -0.6251 -0.5716 -179.9929 178.2806 -1.1407 -0.0355 -179.9184 179.4105 -0.4724 0.108 -179.9629 -179.4852 0.4439 -0.1381 -179.9245 179.2714 -0.515 0.1843 179.8215 -178.9123 0.7249 0.3449 -179.9054 -179.846 -0.0963 -0.0233 -179.7729 179.3949 -0.3547 -0.1708 179.9466 179.7119 -0.1708 0.1345 -179.9828 -179.7945 0.0882 -0.2992 -179.9848 179.487 -0.1986 0.276 179.9617 -179.3603 0.3254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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= 15576 NPrTT= 79139 LenC2= 13820 LenP2D= 43396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.88D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00291 0.00601 0.00778 0.00922 0.01495 0.01812 0.01852 0.01991 0.02047 0.02070 0.02088 0.02098 0.02100 0.02101 0.02103 0.02105 0.02106 0.02108 0.02109 0.02110 0.02110 0.02113 0.02113 0.02115 0.02121 0.02125 0.02128 0.02133 0.02186 0.02196 0.02281 0.02318 0.05427 0.06640 0.07680 0.10239 0.10958 0.11590 0.12702 0.14077 0.15714 0.15924 0.15945 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16022 0.16044 0.16077 0.16159 0.17099 0.18098 0.21896 0.21953 0.22000 0.22003 0.22010 0.22075 0.22438 0.23080 0.23262 0.23585 0.24610 0.24790 0.25365 0.26389 0.27045 0.30299 0.31987 0.32268 0.32786 0.34079 0.34146 0.34161 0.34293 0.34736 0.34816 0.34892 0.34933 0.34946 0.34955 0.34990 0.35029 0.35052 0.35110 0.35324 0.36781 0.38591 0.41541 0.41609 0.41748 0.41870 0.41912 0.42682 0.45003 0.45285 0.45541 0.45639 0.45764 0.45775 0.45877 0.45893 0.46031 0.46106 0.46467 0.48332 0.51358 0.95007 RFO step: Lambda=-4.46218802D-08. 1 2 3 0.00170383 0.00000169 0.00000000 0.00000102 0.00000002 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 R41 R42 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 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 D97 D98 D99 D100 3.08995 3.09001 3.70355 3.56195 2.84581 2.73115 2.87916 2.09205 2.08914 2.68435 2.68887 2.65352 2.65158 2.67930 2.68263 2.66714 2.06892 2.66770 2.06492 2.67178 2.06820 2.67386 2.06867 2.67084 2.07351 2.66911 2.07277 2.67435 2.07036 2.67354 2.07026 2.67595 2.06920 2.67315 2.06902 2.67255 2.07097 2.67454 2.07057 2.07091 2.07014 2.07110 2.09936 1.99063 1.87156 1.82424 1.89921 1.74549 1.90931 1.94271 2.09324 2.07246 1.80662 1.83627 1.92673 1.92928 1.88042 2.02638 2.16592 2.09067 2.06153 2.05355 2.16763 2.10623 2.10021 2.07666 2.09850 2.06525 2.11939 2.08654 2.09619 2.10027 2.04981 2.10532 2.12785 2.04979 2.10065 2.13258 2.10669 2.08530 2.09119 2.10151 2.08523 2.09644 2.09304 2.09211 2.09800 2.10414 2.08463 2.09441 2.09726 2.08807 2.09785 2.09737 2.08720 2.09861 2.09357 2.09336 2.09625 2.09833 2.08990 2.09494 2.09299 2.09488 2.09529 2.10445 2.08893 2.08977 2.08955 2.09684 2.09679 1.74726 -0.60620 -0.57965 -2.93311 -2.54462 1.38510 -2.79990 0.31009 -0.50361 2.60638 1.40257 -1.77063 -1.41054 2.73077 0.75925 0.86428 -1.27760 3.03407 -1.98766 1.13163 2.03552 -1.12838 -1.68267 1.47297 0.39816 -2.72938 2.47696 -0.65058 -3.12730 0.00473 0.03558 -3.11557 -3.14043 -0.01923 -0.02192 3.09928 3.11625 -0.00414 0.00850 -3.11189 -3.11898 0.00332 -0.01109 3.11121 -3.13678 0.00932 -0.00905 3.13704 3.13943 0.00073 0.01165 -3.12705 -0.02461 3.12665 3.12684 -0.00508 -0.00253 3.13542 -3.12367 0.01428 0.00102 -3.13631 3.12112 -0.01622 0.00416 -3.14110 -3.11776 0.02016 0.00117 3.14126 3.13824 -0.00485 -0.00641 3.13988 3.13228 -0.00462 0.00006 -3.13274 3.13195 -0.00085 0.01355 -3.13684 -3.12438 0.00841 -0.00741 -3.14030 3.12990 -0.00299 0.00473 3.13762 -3.13316 -0.00028 0.00422 3.14091 -3.13587 0.00083 -0.00161 -3.13831 3.13527 -0.00143 0.00001 -0.00004 -0.00006 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00008 -0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00006 0.00001 0.00014 0.00006 0.00003 -0.00006 -0.00002 0.00006 -0.00012 -0.00004 0.00000 -0.00007 -0.00056 0.00023 -0.00004 -0.00011 -0.00003 0.00000 0.00005 -0.00002 0.00005 -0.00006 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00034 0.00002 0.00022 -0.00007 0.00014 0.00002 -0.00012 0.00027 -0.00004 0.00010 -0.00002 0.00002 0.00004 -0.00011 0.00001 0.00004 -0.00005 -0.00008 -0.00005 0.00013 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00007 0.00000 0.00007 -0.00008 0.00008 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00022 0.00006 -0.00022 0.00002 -0.00026 0.00232 0.00229 0.00235 0.00232 0.00263 0.00260 -0.00023 -0.00032 -0.00022 -0.00014 -0.00022 -0.00013 0.00096 0.00085 0.00080 0.00069 -0.00038 -0.00043 -0.00026 -0.00031 -0.00035 -0.00041 -0.00011 -0.00021 -0.00001 -0.00011 0.00006 0.00000 -0.00005 -0.00011 -0.00003 0.00004 0.00001 0.00008 -0.00001 -0.00009 -0.00005 -0.00013 -0.00009 -0.00014 -0.00004 -0.00009 0.00018 0.00013 0.00012 0.00008 0.00004 -0.00001 0.00015 0.00009 0.00007 0.00001 0.00013 0.00007 0.00005 0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00011 0.00008 -0.00008 0.00002 -0.00003 0.00007 -0.00009 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00005 0.00003 0.00001 -0.00007 -0.00001 -0.00007 -0.00001 0.00003 -0.00003 0.00007 0.00000 0.00012 0.00005 0.00002 -0.00004 -0.00004 0.00003 -0.00008 -0.00001 3.08995 3.08994 3.70300 3.56218 2.84577 2.73104 2.87913 2.09204 2.08919 2.68433 2.68892 2.65346 2.65154 2.67928 2.68261 2.66714 2.06891 2.66765 2.06492 2.67180 2.06820 2.67388 2.06865 2.67083 2.07349 2.66910 2.07277 2.67430 2.07035 2.67355 2.07025 2.67593 2.06919 2.67314 2.06902 2.67255 2.07096 2.67452 2.07055 2.07090 2.07014 2.07109 2.09941 1.99029 1.87158 1.82446 1.89914 1.74563 1.90933 1.94259 2.09351 2.07243 1.80672 1.83624 1.92675 1.92932 1.88031 2.02639 2.16595 2.09063 2.06145 2.05350 2.16776 2.10625 2.10018 2.07667 2.09853 2.06522 2.11939 2.08656 2.09617 2.10027 2.04974 2.10532 2.12792 2.04971 2.10073 2.13258 2.10668 2.08528 2.09122 2.10151 2.08526 2.09641 2.09303 2.09211 2.09801 2.10413 2.08467 2.09438 2.09724 2.08810 2.09784 2.09736 2.08722 2.09860 2.09357 2.09339 2.09622 2.09832 2.08990 2.09495 2.09300 2.09489 2.09527 2.10449 2.08891 2.08975 2.08956 2.09682 2.09680 1.74731 -0.60643 -0.57959 -2.93333 -2.54460 1.38485 -2.79758 0.31238 -0.50126 2.60870 1.40520 -1.76803 -1.41077 2.73045 0.75902 0.86414 -1.27782 3.03393 -1.98669 1.13248 2.03632 -1.12769 -1.68304 1.47255 0.39791 -2.72969 2.47660 -0.65099 -3.12741 0.00452 0.03557 -3.11568 -3.14037 -0.01923 -0.02197 3.09916 3.11622 -0.00410 0.00850 -3.11181 -3.11899 0.00323 -0.01113 3.11108 -3.13688 0.00917 -0.00910 3.13695 3.13961 0.00086 0.01178 -3.12697 -0.02457 3.12664 3.12699 -0.00498 -0.00245 3.13544 -3.12354 0.01435 0.00107 -3.13626 3.12110 -0.01624 0.00419 -3.14111 -3.11765 0.02024 0.00109 3.14128 3.13821 -0.00478 -0.00650 3.13984 3.13224 -0.00462 0.00003 -3.13275 3.13198 -0.00080 0.01352 -3.13689 -3.12435 0.00843 -0.00749 -3.14031 3.12983 -0.00300 0.00476 3.13758 -3.13310 -0.00028 0.00434 3.14097 -3.13585 0.00078 -0.00165 -3.13828 3.13519 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.008961 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.100884e-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 R41 R42 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 4 7 5 6 8 24 25 9 10 11 12 13 14 15 26 16 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 23 36 23 37 38 39 40 1.6351 1.6352 1.9598 1.8849 1.5059 1.4453 1.5236 1.1071 1.1055 1.4205 1.4229 1.4042 1.4032 1.4178 1.4196 1.4114 1.0948 1.4117 1.0927 1.4138 1.0944 1.4149 1.0947 1.4133 1.0973 1.4124 1.0969 1.4152 1.0956 1.4148 1.0955 1.4161 1.095 1.4146 1.0949 1.4143 1.0959 1.4153 1.0957 1.0959 1.0955 1.096 -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|-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 2 2 2 3 3 4 1 1 5 4 4 4 8 8 24 4 4 9 1 1 11 5 5 13 6 6 15 6 6 16 7 7 17 7 7 18 8 8 19 8 8 20 9 9 21 10 10 21 11 11 22 12 12 22 13 13 23 14 14 23 15 15 16 17 17 18 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 7 4 7 7 5 6 6 8 24 25 24 25 25 9 10 10 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 23 36 36 23 37 37 16 38 38 18 39 39 20 40 40 120.2845 114.055 107.2328 104.5213 108.8167 100.0091 109.3954 111.309 119.9338 118.7434 103.512 105.2102 110.3934 110.5394 107.7402 116.1032 124.0978 119.7868 118.1172 117.6596 124.1961 120.6781 120.333 118.984 120.2354 118.3299 121.4324 119.5497 120.1031 120.3368 117.4454 120.6262 121.9168 117.4443 120.3585 122.1876 120.7045 119.4787 119.8163 120.4075 119.4751 120.1172 119.9221 119.8689 120.2067 120.5582 119.4406 120.0009 120.1644 119.6374 120.1978 120.1704 119.5878 120.2415 119.9529 119.9409 120.1061 120.2256 119.7425 120.0314 119.9193 120.0277 120.051 120.5761 119.6868 119.7353 119.7224 120.1398 120.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 2 2 3 3 7 7 2 2 3 3 4 4 1 1 1 6 6 6 1 1 5 5 4 4 24 24 25 25 4 4 10 10 4 4 9 9 1 1 12 12 1 1 11 11 5 5 14 14 5 5 13 13 6 6 26 26 6 6 27 27 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 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 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 6 5 6 5 6 11 12 11 12 11 12 8 24 25 8 24 25 9 10 9 10 13 14 13 14 13 14 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 23 36 23 36 23 37 23 37 16 38 16 38 15 38 15 38 18 39 18 39 17 39 17 39 20 40 20 40 19 40 19 100.1106 -34.7329 -33.2114 -168.0548 -145.796 79.3605 -160.4224 17.7671 -28.8548 149.3346 80.3612 -101.4494 -80.8178 156.4614 43.5016 49.5198 -73.201 173.8392 -113.8844 64.8374 116.6266 -64.6515 -96.4098 84.3952 22.8129 -156.382 141.9193 -37.2757 -179.181 0.2712 2.0386 -178.5093 -179.9332 -1.1021 -1.2557 177.5754 178.5481 -0.237 0.4869 -178.2982 -178.7045 0.1902 -0.6352 178.2595 -179.7244 0.5338 -0.5188 179.7394 179.8762 0.0417 0.6677 -179.1668 -1.4102 179.1438 179.155 -0.291 -0.1448 179.6466 -178.9731 0.8183 0.0584 -179.6976 178.8267 -0.9293 0.2386 -179.9718 -178.6345 1.1552 0.0671 179.9811 179.808 -0.278 -0.3673 179.9019 179.4662 -0.2647 0.0032 -179.4927 179.4473 -0.0486 0.7766 -179.7277 -179.0137 0.4821 -0.4248 -179.9261 179.3299 -0.1714 0.2712 179.7722 -179.5171 -0.0161 0.2419 179.9611 -179.6719 0.0473 -0.0925 -179.8117 179.6375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2737999999998 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446793 0.000000 1.453402 2.504446 0.000000 1.729835 2.608409 2.533158 0.000000 2.747158 3.631704 2.829004 1.490473 0.000000 2.763319 3.120806 3.880731 1.440057 2.487313 0.000000 1.728640 2.590010 2.607379 2.688510 3.934860 3.338953 0.000000 3.391194 3.770378 3.399685 2.500753 1.511664 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0.81401 0.75434 0.55617 0.91824 0.85137 0.85707 0.11840 0.21944 0.11882 1.17439 0.81412 0.75583 0.51494 0.76194 0.91835 0.94211 0.23802 -0.03733 0.13299 1.17439 0.81410 0.75564 0.52394 0.75772 0.93388 0.92956 0.24204 0.08219 0.02135 1.17439 0.81413 0.75743 0.51007 0.91475 0.92574 0.78130 0.04318 0.05693 0.22506 1.17438 0.81412 0.75737 0.51379 0.90720 0.93693 0.77804 -0.00615 0.13665 0.20276 1.17438 0.81412 0.75580 0.50914 0.90957 0.85424 0.85923 0.10921 0.16986 0.07945 1.17439 0.81411 0.75618 0.51123 0.89908 0.85049 0.87219 0.00643 0.15712 0.19287 1.17438 0.81415 0.75475 0.52297 0.76753 0.93955 0.91710 0.23680 0.13153 -0.00796 1.17442 0.81413 0.76013 0.52452 0.93702 0.91045 0.76352 0.14976 -0.01531 0.20308 1.17439 0.81414 0.75621 0.51909 0.91463 0.84330 0.86191 0.14651 0.09478 0.11628 0.50887 0.25551 0.50390 0.22651 0.51805 0.23342 0.50486 0.18120 0.50888 0.21531 0.50974 0.21433 0.51945 0.23627 0.51230 0.21120 0.51894 0.25056 0.51854 0.24724 0.51704 0.23976 0.51688 0.23938 0.52009 0.25204 0.51945 0.25096 0.51953 0.24681 0.51710 0.24214 0.51986 0.24934 2.6454 -2.0448 -3.3307 4.7194 -120.1018 -135.0057 -142.1096 1.7319 -3.7747 -1.8807 12.3039 -2.6000 -9.7039 1.7319 -3.7747 -1.8807 89.8924 -99.2880 -7.8740 18.1865 -20.0976 21.8555 -13.2849 -26.7359 2.9144 -24.2562 -5498.0170 -2411.2119 -1258.4734 312.6288 -191.8743 303.7946 -414.6400 -11.9933 -384.3932 -1446.6846 -1302.8884 -590.4388 -131.2773 -40.5390 58.9551 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 0 306.2737999999998 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635130 0.000000 1.635163 2.836208 0.000000 1.959836 3.021104 2.849874 0.000000 2.840607 3.842715 2.999582 1.505940 0.000000 2.826372 3.266523 4.107341 1.445263 2.555146 0.000000 1.884901 2.837719 2.866154 2.945829 4.194640 3.499508 0.000000 3.572485 4.004853 3.740913 2.606893 1.523585 3.152979 5.235226 0.000000 3.819567 4.385336 5.102763 2.431706 3.575570 1.420499 3.845161 4.387815 0.000000 3.409616 3.160133 4.746490 2.533598 3.277394 1.422888 4.361731 3.208902 2.459795 0.000000 2.831831 4.099373 3.165681 3.576970 4.613952 4.377125 1.404180 5.881955 4.507303 5.465976 0.000000 2.824402 3.067802 4.078662 3.807665 5.208007 3.862601 1.403158 6.082287 4.010392 4.463996 2.480984 0.000000 4.804146 5.076629 5.138863 3.523872 2.556530 3.605994 6.349092 1.417825 4.647575 3.411983 7.026948 7.064816 0.000000 3.625139 3.714936 3.536341 3.423170 2.553652 4.051790 5.483450 1.419587 5.418369 3.855632 6.217498 6.304308 2.444596 0.000000 4.988247 5.220771 6.391288 3.740730 4.801923 2.455394 4.924476 5.357711 1.411388 2.838440 5.682864 4.744777 5.343406 6.370357 0.000000 4.673416 4.235350 6.105289 3.802750 4.585471 2.449231 5.323945 4.450342 2.824900 1.411686 6.456883 5.116944 4.323156 5.113508 2.449837 0.000000 4.144451 5.220143 4.546047 4.800665 5.923953 5.383905 2.408469 7.225840 5.211081 6.481757 1.413843 2.846013 8.306303 7.608904 6.207094 7.291784 0.000000 4.140334 4.464908 5.218641 4.972988 6.393214 4.977547 2.408528 7.388477 4.789922 5.669843 2.846068 1.414947 8.337817 7.680095 5.367586 6.147360 2.458475 0.000000 5.801294 5.760836 6.103189 4.778168 3.858301 4.732192 7.459543 2.460527 5.816301 4.178758 8.242923 8.081826 1.413350 2.827526 6.326985 4.878645 9.544903 9.407351 0.000000 4.865362 4.600394 4.827690 4.700942 3.853534 5.076671 6.734105 2.457623 6.446146 4.544158 7.561336 7.421977 2.821637 1.412432 7.212677 5.587509 8.941355 8.825722 2.447035 0.000000 5.340733 5.159106 6.818350 4.275532 5.214901 2.832783 5.572087 5.384333 2.446941 2.454642 6.558137 5.251180 5.205883 6.243821 1.415204 1.414775 7.180818 6.020699 5.917377 6.845437 0.000000 4.657285 5.364851 5.404932 5.379776 6.692562 5.632823 2.772661 7.880787 5.329725 6.563980 2.452789 2.452535 8.885309 8.244054 6.060418 7.152838 1.416053 1.414570 10.062721 9.497731 6.937580 0.000000 5.828129 5.557293 5.976574 5.262779 4.367006 5.366406 7.628057 2.843434 6.620727 4.687539 8.478197 8.241346 2.448196 2.451670 7.196527 5.483547 9.829722 9.628494 1.414254 1.415304 6.701188 10.340328 0.000000 3.749535 4.830286 3.911208 2.067005 1.107063 2.850828 4.805926 2.173110 3.505868 3.731939 5.042638 5.807646 2.676259 3.435870 4.689186 4.862840 6.240635 6.867479 4.074002 4.607043 5.261536 7.050164 4.864620 0.000000 2.771539 3.996416 2.326292 2.088932 1.105528 3.420489 4.109588 2.173804 4.385076 4.200729 4.303439 5.310651 3.389466 2.731799 5.701198 5.560693 5.662339 6.454505 4.574836 4.108611 6.194483 6.598323 4.863708 1.787070 0.000000 3.977126 4.874032 5.064115 2.597532 3.703246 2.166214 3.687444 4.811284 1.094824 3.440795 4.010918 4.032870 5.187210 5.884676 2.191415 3.919364 4.598739 4.615589 6.471651 7.040640 3.448952 4.867322 7.297396 3.474020 4.331395 0.000000 3.277240 2.743846 4.439519 2.792592 3.217126 2.185926 4.601804 2.754267 3.450581 1.092710 5.754253 4.801490 3.091671 3.051958 3.930971 2.178328 6.890421 6.124703 3.636488 3.597663 3.445143 7.043732 3.862257 3.900090 4.032707 4.340514 0.000000 2.939749 4.431133 2.741283 3.522954 4.234125 4.605393 2.176081 5.565846 4.859628 5.755439 1.094445 3.461694 6.760408 5.900241 6.160939 6.879335 2.198390 3.940012 8.001177 7.285895 7.059938 3.456559 8.231066 4.615964 3.713107 4.296425 5.955059 0.000000 2.922757 2.579927 4.366519 3.920228 5.301861 3.709517 2.172521 5.926912 4.023569 3.958373 3.460154 1.094692 6.825355 6.054924 4.562254 4.487424 3.940057 2.202417 7.703919 7.025844 4.774286 3.458029 7.793974 5.984114 5.541574 4.331226 4.220261 4.345017 0.000000 5.210823 5.644769 5.649878 3.599373 2.758120 3.512295 6.531139 2.178376 4.259012 3.526197 7.117144 7.224952 1.097252 3.438938 4.870273 4.255412 8.309213 8.400211 2.178004 3.918888 4.869179 8.881173 3.441421 2.449285 3.701186 4.732329 3.540865 6.866043 7.057136 0.000000 3.085395 3.261841 2.686323 3.425061 2.752402 4.294602 4.949321 2.179599 5.654727 4.268314 5.623843 5.848135 3.438231 1.096863 6.720623 5.607001 7.025326 7.205618 3.924358 2.180092 6.701598 7.708346 3.445752 3.773113 2.554707 6.012994 3.486144 5.272041 5.678854 4.344421 0.000000 5.856075 6.181925 7.225784 4.606565 5.667640 3.446982 5.527563 6.334423 2.175432 3.934026 6.124688 5.272078 6.277097 7.403957 1.095589 3.444133 6.438986 5.639270 7.284886 8.273359 2.182493 6.208860 8.223333 5.423401 6.522566 2.528007 5.026529 6.641379 5.204468 5.692189 7.737792 0.000000 5.375103 4.653550 6.773453 4.697794 5.343613 3.440473 6.148503 4.936407 3.920347 2.171032 7.360962 5.854309 4.684626 5.406554 3.442724 1.095536 8.211746 6.905950 4.930782 5.617552 2.179855 8.008339 5.395471 5.692864 6.306879 5.014726 2.502133 7.793907 5.083401 4.743127 5.960716 4.350069 0.000000 5.006204 6.200521 5.153906 5.542609 6.524096 6.228130 3.406407 7.904411 5.984376 7.409502 2.174636 3.940951 8.987426 8.323006 7.006674 8.243137 1.094974 3.449707 10.269932 9.690909 8.074463 2.182653 10.587383 6.736175 6.159612 5.236906 7.826822 2.534086 5.034937 8.942855 7.717496 7.150335 9.197068 0.000000 4.999285 5.048436 6.179621 5.803578 7.264555 5.595308 3.405885 8.164572 5.322107 6.115722 3.940934 2.175015 9.036874 8.436688 5.643790 6.378214 3.450163 1.094880 10.040652 9.500037 6.167713 2.181708 10.253041 7.739208 7.410665 5.260445 6.601985 5.034845 2.538887 9.089815 8.005506 5.829771 7.042408 4.353588 0.000000 6.775196 6.709647 7.150253 5.605629 4.733539 5.385599 8.357694 3.450898 6.312660 4.772690 9.141939 8.918136 2.178238 3.923424 6.641774 5.216344 10.404388 10.209819 1.095912 3.441781 6.147202 10.883460 2.180826 4.766730 5.515508 6.997783 4.365248 8.922260 8.512471 2.505909 5.020242 7.528743 5.170802 11.124934 10.798801 0.000000 5.307839 4.864243 5.134051 5.489430 4.727482 5.917921 7.181237 3.447702 7.320630 5.334043 8.028195 7.834031 3.917322 2.175097 8.089605 6.356489 9.404673 9.242184 3.440906 1.095696 7.671484 9.941645 2.180791 5.563665 4.820194 7.915236 4.308394 7.758424 7.397933 5.014574 2.506389 9.166934 6.294347 10.161262 9.892712 4.348962 0.000000 6.386001 6.090746 7.890464 5.371183 6.283778 3.928654 6.530623 6.375485 3.440054 3.445713 7.521128 6.066585 6.069046 7.211190 2.180811 2.180674 8.039945 6.710476 6.645862 7.700277 1.095876 7.669613 7.443502 6.288335 7.279278 4.358512 4.348349 8.077544 5.533300 5.690989 7.709868 2.514816 2.511354 8.930773 6.707706 6.741602 8.505657 0.000000 5.752708 6.419391 6.460881 6.418081 7.731640 6.608591 3.868133 8.947611 6.167512 7.539259 3.442429 3.442696 9.922812 9.336828 6.775949 8.026878 2.177569 2.176757 11.114327 10.591034 7.689891 1.095473 11.420223 8.028916 7.635866 5.650562 8.068164 4.362638 4.365455 9.870990 8.800699 6.779853 8.876302 2.509359 2.509355 11.912282 11.033919 8.334970 0.000000 6.815667 6.396691 6.957313 6.330114 5.462982 6.355008 8.623467 3.939411 7.591460 5.549144 9.516450 9.173507 3.442289 3.444618 8.062987 6.192504 10.865262 10.569469 2.181243 2.182161 7.440704 11.336191 1.095978 5.940136 5.938658 8.317253 4.696870 9.286353 8.656434 4.347614 4.350982 9.085576 5.938098 11.641650 11.147391 2.514271 2.513932 8.088264 12.415554 0.000000 0.4025756 0.1776217 0.1426440 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= 262 262 262 262 262 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 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= 15576 NPrTT= 79139 LenC2= 13681 LenP2D= 42801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1335.27674374465 -1335.19343226333 0.083311481319 -1335.64465085617 -0.451218592834 -1335.71274362589 -0.068092769722 -1335.89953617538 -0.186792549496 -1335.91235278349 -0.012816608104 -1335.91484066956 -0.002487886073 -1335.91568369364 -0.000843024078 -1335.91572423895 -0.000040545309 -1335.91572796466 -0.000003725708 -1335.91559684630 0.000131118359 -1335.91559737253 -0.000000526232 -1335.91559726382 0.000000108714 -1335.91559761057 -0.000000346757 -1335.91559762152 -0.000000010949 -1335.91559762228 -0.000000000759 -1335.91559762235 -0.000000000065 -1335.91559762232 0.000000000026 -1335.91559762237 -0.000000000051 -1335.91559762 19 1.332116530163e+03 -7.271241978575e+03 2.531921068673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04077117e+00 -8.04498227e-01 -1.31039568e+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 8 8 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 1 1 1 1 0.032815702 -0.040524861 -0.102072250 -0.053853209 -0.107252148 0.142257007 -0.016774965 0.173591946 0.012515524 -0.024967734 -0.011906680 -0.043837291 0.006399704 0.018660938 -0.006015293 0.009670973 0.010797481 0.005800998 0.056816791 -0.012102070 -0.012283318 0.007927799 0.002990123 -0.007202410 0.000691515 0.004319953 -0.001590689 -0.004120527 0.001162773 0.014145253 -0.005602312 0.016498246 -0.004011025 -0.010878944 -0.013232954 0.006384256 -0.000626125 -0.004423961 -0.004254834 0.005829549 0.008077331 0.004699293 -0.000951883 -0.001321236 -0.011074629 -0.001153969 -0.009189419 0.004340958 0.003634194 0.005149505 -0.002023477 0.002726605 -0.006158849 0.000696297 -0.006697009 -0.007350620 -0.002766189 -0.001399280 0.005752618 0.008046507 -0.000742544 -0.010769593 -0.001400967 0.011095386 -0.003240993 -0.002562532 -0.008682501 -0.000244518 0.005159565 0.004224280 -0.003244955 0.006741353 -0.003260302 -0.008485381 0.000922069 0.002115499 0.003909915 -0.002479922 0.000521526 0.000699704 -0.004437644 -0.001370880 -0.000480282 0.000882552 -0.000185902 0.001205403 0.000786263 0.000975682 -0.002485193 -0.004746521 0.000510484 0.000218165 -0.000891642 0.000576547 -0.000889445 -0.004364946 -0.000987242 -0.002729232 0.002684072 0.001943546 0.003155600 -0.001237214 0.000707760 -0.003580320 0.000768201 -0.003978997 -0.003316008 -0.001419567 -0.001013643 0.002953025 0.003648119 -0.000303947 -0.005379003 -0.001800329 0.003217231 -0.000633903 -0.000597949 -0.004848856 -0.000201106 0.002592352 0.173591946 0.027037852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.99098004893 -1335.99101578242 -0.000035733496 -1335.99101133011 0.000004452314 -1335.99101603031 -0.000004700199 -1335.99101612439 -0.000000094086 -1335.99101616276 -0.000000038361 -1335.99101616495 -0.000000002192 -1335.99101616500 -0.000000000050 -1335.99101616499 0.000000000010 -1335.99101616 9 1.330094783003e+03 -7.153427405017e+03 2.474794859446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.286613 -18.764883 -18.763606 -14.038525 -9.962167 -9.948886 -9.937386 -9.937217 -9.936005 -9.932959 -9.932495 -9.932199 -9.917053 -9.915935 -9.915607 -9.913278 -9.912205 -9.912047 -9.905769 -9.905463 -9.904837 -9.903547 -9.899817 -7.878148 -5.898225 -5.896317 -5.894950 -0.966250 -0.875193 -0.848546 -0.807297 -0.778627 -0.769709 -0.718117 -0.703525 -0.699046 -0.683262 -0.672098 -0.669253 -0.637963 -0.602478 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0.358423 0.363168 0.368060 0.370627 0.372399 0.374256 0.380215 0.385083 0.386329 0.391214 0.393073 0.397980 0.403037 0.407075 0.423699 0.427001 0.432250 0.433685 0.443276 0.447494 0.449833 0.451080 0.466132 0.468087 0.479656 0.485203 0.502539 0.518782 0.527778 0.532297 0.561996 0.573196 0.577566 0.588953 0.598410 0.602664 0.604644 0.608849 0.617178 0.620531 0.626521 0.636864 0.639440 0.648768 0.660629 0.676978 0.690514 0.695892 0.701079 0.710501 0.718626 0.729870 0.753029 0.762339 0.787064 0.796350 0.819814 0.833428 0.844260 0.859285 0.879607 0.884102 0.901680 0.909815 0.914558 0.919859 0.925707 0.936024 0.969873 0.976205 0.988134 0.999929 1.004285 1.017204 1.032087 1.048946 1.059868 1.070396 1.107455 1.110815 1.117036 1.133323 1.138607 1.162071 1.180968 1.191926 1.235952 1.262578 1.271408 1.313339 1.330257 1.349660 1.395230 1.421090 1.454948 1.479425 1.505024 1.538167 1.624915 5.111177 5.165738 5.192634 7.424898 22.259849 22.284099 22.333285 22.506715 22.524907 22.535918 22.542924 22.556247 22.560567 22.612084 22.616948 22.637549 22.651720 22.669522 22.679498 22.681201 22.748264 22.770920 22.780274 31.532557 41.440063 41.456191 191.669893 121.097957 29.118850 29.118733 22.047827 15.953478 15.956005 15.954761 15.956961 15.954750 15.956155 15.956005 15.956229 15.956222 15.954877 15.955750 15.955626 15.955220 15.954259 15.955987 15.956069 15.954984 15.955853 15.954617 18.406559 17.468371 17.474282 17.476865 2.566427 2.849464 1.849120 1.537542 1.499786 1.552398 1.810873 1.628259 1.591524 1.616522 1.619022 1.738686 2.239072 1.728386 1.491631 1.568576 1.545809 1.472474 1.589236 1.465255 1.249893 1.234792 1.288415 1.241074 1.852704 1.497785 1.399709 1.376295 1.433899 1.350544 1.332746 1.216711 1.822390 1.886450 1.253828 1.199930 1.268220 1.063759 1.364454 1.424832 1.160862 1.372963 1.173643 1.232595 1.364195 1.362084 1.373286 1.810049 1.332981 1.204138 2.016414 1.834497 2.235946 1.321090 1.531253 1.222981 1.509278 1.907389 2.829968 1.858131 1.410647 1.622331 1.453242 1.578765 1.485246 2.600662 2.728916 2.839481 1.766070 1.714485 1.626074 1.281504 1.300353 1.278799 1.167884 1.290792 1.248161 1.218122 1.314034 1.150871 1.301691 1.290271 1.243127 1.315855 1.306362 1.367348 1.391982 1.402415 1.341696 1.468782 1.048993 1.376413 1.311075 1.013249 1.093960 1.162017 1.190661 1.298502 1.242024 1.256241 1.218437 1.462912 1.385439 1.294352 1.507338 1.496717 1.442142 1.459393 1.422100 1.715116 1.482338 1.550105 1.737718 1.531543 1.587316 1.748600 1.769786 1.993465 1.935902 1.705845 1.776313 1.693188 1.733703 1.677978 1.693787 1.613429 1.624870 1.780680 1.862597 1.866922 1.673314 1.885590 1.867228 2.066455 1.778725 2.021032 1.967912 2.015417 2.109671 2.060317 2.158698 1.958201 1.864372 1.821532 2.091632 1.955214 2.136710 2.101445 2.172244 2.199660 2.294854 2.154012 2.247278 3.028707 2.379637 2.374409 2.960056 2.655669 2.061473 2.515042 2.030318 2.112308 2.218955 1.922229 2.300745 2.324212 2.648795 2.247161 2.645289 2.705734 2.518576 2.474923 2.686647 2.490929 2.734781 2.570083 2.732501 2.593126 2.641660 2.818228 2.852388 2.895187 2.916150 2.936460 2.925811 2.942946 2.887360 2.922879 2.914649 3.018944 3.009751 3.046373 2.973148 3.042397 3.047784 3.035468 3.033231 2.963671 2.753927 2.839134 2.688315 2.664377 2.635652 2.618393 2.584485 2.680518 2.724279 2.752902 2.755307 2.904234 3.057065 2.873624 3.964334 3.511121 3.819166 3.190333 3.170907 4.683554 13.864696 13.845816 13.850662 29.762174 57.408080 57.408433 57.406572 57.407021 57.406455 57.408518 57.406653 57.406611 57.407249 57.394886 57.395081 57.396788 57.395813 57.393298 57.395801 57.393469 57.382591 57.382111 57.381568 80.067025 105.853824 105.851568 495.429058 1.330094783003D+03 PT9358.700S Sun Dec 3 09:43:58 2017 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 O O 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 H H H H 1.104463 -0.533059 -0.571015 -0.570294 -0.615298 0.511466 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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 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 0.74109 1.22728 0.97893 1.00400 1.14549 0.61246 1.79781 1.79587 1.79604 0.20985 0.20833 0.20987 0.70084 0.69452 0.67921 0.55240 0.29115 0.46352 1.13286 0.85890 0.98023 1.01719 1.21208 1.06414 0.98130 0.48315 0.41253 0.37000 1.13286 0.85890 0.97850 1.02019 1.23277 0.81100 1.21737 0.50759 0.28614 0.49625 1.15980 0.83033 0.85034 0.90657 1.05028 0.93749 0.89363 0.33051 0.08364 0.34443 1.17432 0.81407 0.72870 0.72736 0.82948 0.87560 0.93409 0.10500 0.19086 0.25243 1.17438 0.81402 0.75870 0.37075 0.86311 0.81967 0.88862 0.09417 -0.13608 0.01403 1.17447 0.81389 0.75330 0.55972 0.78149 0.92527 0.85908 -0.02468 -0.00822 0.14936 1.17440 0.81399 0.75671 0.38090 0.88269 0.80235 0.89976 -0.10259 0.12490 -0.19246 1.17444 0.81401 0.75773 0.55056 0.82345 0.91681 0.85869 0.21162 0.07431 0.17843 1.17442 0.81397 0.76169 0.52487 0.80795 0.91649 0.87782 0.18135 -0.00228 0.19486 1.17439 0.81406 0.75682 0.54280 0.89905 0.92413 0.78775 0.01841 0.18355 0.15483 1.17440 0.81406 0.75695 0.54876 0.91263 0.89334 0.80518 0.04537 0.09887 0.21270 1.17440 0.81403 0.75378 0.54440 0.89982 0.78838 0.91968 0.05660 0.20997 0.22111 1.17440 0.81403 0.75315 0.57280 0.91820 0.78968 0.90154 0.12684 0.23242 0.08178 1.17441 0.81417 0.75582 0.52025 0.82808 0.90713 0.87119 0.16502 0.00777 0.16666 1.17441 0.81413 0.75573 0.53543 0.82757 0.91514 0.86429 0.19667 0.04430 0.10718 1.17443 0.81416 0.75813 0.52072 0.89826 0.90136 0.80139 0.04549 0.07215 0.21982 1.17442 0.81415 0.75803 0.52239 0.89192 0.91309 0.79613 0.00743 0.15148 0.17522 1.17442 0.81416 0.75524 0.52257 0.90920 0.79204 0.90277 0.11460 0.22735 0.01921 1.17442 0.81413 0.75585 0.52847 0.89465 0.78516 0.92297 -0.00331 0.20044 0.15932 1.17444 0.81416 0.75740 0.53826 0.81337 0.93251 0.85103 0.13110 0.14539 0.07801 1.17444 0.81417 0.75940 0.52831 0.92556 0.88423 0.78615 0.15259 0.01848 0.17613 1.17443 0.81417 0.75577 0.53591 0.91372 0.78507 0.90105 0.13195 0.19399 0.03156 0.50910 0.24047 0.50517 0.20420 0.51241 0.22766 0.51050 0.20489 0.50769 0.21208 0.50588 0.20263 0.51605 0.24925 0.51120 0.22115 0.51542 0.25425 0.51515 0.25172 0.51404 0.24543 0.51400 0.24485 0.51615 0.25837 0.51562 0.25487 0.51551 0.25343 0.51454 0.24875 0.51589 0.25626 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 O O 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 H H H H 0.891358 -0.512384 -0.541585 -0.387006 -0.631905 0.338614 0.016324 0.459354 -0.360040 -0.251145 -0.255812 -0.262263 -0.382168 -0.364836 -0.210507 -0.234844 -0.205910 -0.204277 -0.231558 -0.232112 -0.235677 -0.219443 -0.237604 0.250438 0.290635 0.259922 0.284607 0.280235 0.291486 0.234707 0.267654 0.230327 0.233139 0.240530 0.241144 0.225486 0.229506 0.231052 0.236707 0.227849 0.00000 7.33067975e-01 -1.17584723e+00 -1.43793083e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8633 -2.9887 -3.6549 5.0756 -113.9410 -139.2034 -142.7243 0.7991 -7.3312 -2.8895 18.0152 -7.2472 -10.7680 0.7991 -7.3312 -2.8895 75.9391 -125.1168 13.3394 15.8670 -38.1086 7.6970 -14.9568 -24.5169 -10.9980 -19.5279 -6045.7474 -2295.3753 -1284.2731 224.6699 -112.2573 242.5836 -369.6563 37.3876 -342.8295 -1562.6880 -1341.6955 -572.7914 -163.7869 -13.2697 8.8404 0 -1335.9910162 8.843E-9 1.936E-5 13.3938881,-5.3881152,-8.0057729,0.5941082,-5.4505896,-2.1482736 C01 [X(C19H17N1O2S1)] 0.733068 -1.1758472 -1.4379308 @ -0.000076674 0.000061583 -0.000055588 -0.000010125 -0.000007731 0.000003487 0.000006504 -0.000036310 0.000001910 -0.000020484 -0.000003983 0.000026868 0.000047809 -0.000051856 0.000026173 0.000007715 0.000036857 0.000022503 0.000114414 -0.000025934 -0.000026704 -0.000024495 -0.000006689 -0.000005541 0.000005156 -0.000010014 0.000008190 -0.000006484 -0.000025617 -0.000009878 -0.000035264 0.000001538 0.000016461 -0.000037553 0.000003249 0.000005285 0.000010812 0.000006213 0.000000930 0.000005029 0.000000364 -0.000007669 -0.000004898 -0.000006439 0.000006604 -0.000004502 0.000017879 0.000004950 0.000016762 -0.000008447 0.000000139 0.000008587 -0.000003063 -0.000001702 -0.000002860 0.000012157 0.000001727 0.000004168 0.000001477 -0.000000325 0.000005661 0.000003999 -0.000008330 -0.000013487 0.000001184 0.000002079 0.000003756 0.000000212 -0.000005436 0.000000451 0.000013128 -0.000002895 0.000002114 0.000021883 -0.000010694 -0.000004588 -0.000000584 0.000001220 -0.000000385 -0.000001351 0.000000459 0.000005634 -0.000002391 -0.000000607 0.000000878 -0.000000827 -0.000000570 0.000001034 0.000004518 0.000002730 -0.000003096 0.000003587 0.000001134 -0.000003007 -0.000000099 0.000002945 -0.000001061 0.000000298 -0.000002416 0.000002204 -0.000007769 0.000002991 0.000000141 -0.000000122 0.000001019 0.000001247 0.000004450 0.000001532 0.000001067 0.000003423 -0.000005158 -0.000003276 0.000002033 0.000003976 -0.000000793 -0.000005218 0.000002768 0.000001889 0.000004411 -0.000004566 306.2737999999998 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223605 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2737999999998 0 1 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19412.inp" -scrdir="/scratch/" chk=000223605-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 000223605 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 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000152 0.000051 0.097705 0.027270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.5467573054 272 632 272 85 85 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 0 306.2737999999998 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635130 0.000000 1.635164 2.836209 0.000000 1.959835 3.021104 2.849873 0.000000 2.840607 3.842715 2.999583 1.505941 0.000000 2.826371 3.266523 4.107341 1.445264 2.555146 0.000000 1.884901 2.837719 2.866153 2.945829 4.194641 3.499508 0.000000 3.572485 4.004853 3.740913 2.606894 1.523585 3.152980 5.235226 0.000000 3.819566 4.385336 5.102763 2.431706 3.575570 1.420498 3.845161 4.387816 0.000000 3.409615 3.160132 4.746490 2.533598 3.277394 1.422888 4.361732 3.208902 2.459795 0.000000 2.831831 4.099373 3.165680 3.576970 4.613952 4.377124 1.404180 5.881955 4.507304 5.465976 0.000000 2.824401 3.067802 4.078662 3.807665 5.208008 3.862600 1.403158 6.082287 4.010392 4.463996 2.480984 0.000000 4.804146 5.076629 5.138863 3.523872 2.556529 3.605994 6.349092 1.417825 4.647575 3.411983 7.026947 7.064816 0.000000 3.625139 3.714936 3.536341 3.423170 2.553652 4.051790 5.483450 1.419587 5.418369 3.855631 6.217497 6.304307 2.444597 0.000000 4.988247 5.220771 6.391288 3.740731 4.801923 2.455394 4.924477 5.357712 1.411388 2.838440 5.682864 4.744777 5.343406 6.370356 0.000000 4.673415 4.235349 6.105289 3.802750 4.585471 2.449231 5.323945 4.450342 2.824900 1.411686 6.456883 5.116945 4.323156 5.113508 2.449837 0.000000 4.144451 5.220143 4.546047 4.800664 5.923953 5.383904 2.408469 7.225840 5.211081 6.481757 1.413843 2.846012 8.306303 7.608904 6.207094 7.291784 0.000000 4.140334 4.464908 5.218641 4.972988 6.393215 4.977546 2.408528 7.388477 4.789922 5.669844 2.846069 1.414947 8.337817 7.680095 5.367586 6.147361 2.458475 0.000000 5.801293 5.760836 6.103189 4.778168 3.858300 4.732192 7.459543 2.460526 5.816301 4.178758 8.242923 8.081825 1.413350 2.827526 6.326984 4.878644 9.544902 9.407351 0.000000 4.865362 4.600393 4.827690 4.700942 3.853534 5.076671 6.734104 2.457622 6.446146 4.544158 7.561335 7.421977 2.821637 1.412431 7.212677 5.587509 8.941354 8.825722 2.447035 0.000000 5.340733 5.159105 6.818350 4.275532 5.214901 2.832783 5.572087 5.384334 2.446941 2.454643 6.558137 5.251180 5.205883 6.243821 1.415204 1.414775 7.180818 6.020699 5.917376 6.845437 0.000000 4.657284 5.364851 5.404932 5.379776 6.692563 5.632823 2.772662 7.880787 5.329726 6.563981 2.452790 2.452535 8.885309 8.244054 6.060418 7.152839 1.416053 1.414570 10.062721 9.497731 6.937581 0.000000 5.828129 5.557293 5.976574 5.262779 4.367006 5.366406 7.628057 2.843434 6.620727 4.687539 8.478197 8.241346 2.448197 2.451670 7.196527 5.483547 9.829723 9.628495 1.414255 1.415305 6.701188 10.340329 0.000000 3.749535 4.830286 3.911208 2.067005 1.107062 2.850828 4.805926 2.173110 3.505869 3.731938 5.042637 5.807645 2.676258 3.435870 4.689187 4.862839 6.240635 6.867479 4.074002 4.607043 5.261536 7.050164 4.864620 0.000000 2.771539 3.996417 2.326293 2.088932 1.105527 3.420488 4.109589 2.173803 4.385076 4.200728 4.303439 5.310651 3.389465 2.731800 5.701198 5.560693 5.662339 6.454505 4.574836 4.108610 6.194482 6.598323 4.863708 1.787069 0.000000 3.977125 4.874032 5.064114 2.597532 3.703245 2.166213 3.687444 4.811284 1.094823 3.440794 4.010918 4.032869 5.187209 5.884676 2.191415 3.919363 4.598739 4.615589 6.471650 7.040640 3.448952 4.867322 7.297396 3.474019 4.331394 0.000000 3.277239 2.743846 4.439518 2.792591 3.217126 2.185926 4.601804 2.754268 3.450581 1.092710 5.754252 4.801490 3.091671 3.051958 3.930971 2.178329 6.890420 6.124703 3.636488 3.597663 3.445143 7.043732 3.862257 3.900089 4.032706 4.340513 0.000000 2.939749 4.431133 2.741283 3.522954 4.234126 4.605393 2.176081 5.565846 4.859628 5.755439 1.094445 3.461694 6.760408 5.900241 6.160939 6.879335 2.198390 3.940013 8.001177 7.285895 7.059938 3.456559 8.231066 4.615964 3.713108 4.296425 5.955058 0.000000 2.922757 2.579927 4.366519 3.920227 5.301862 3.709517 2.172521 5.926912 4.023569 3.958373 3.460154 1.094693 6.825355 6.054923 4.562254 4.487425 3.940057 2.202417 7.703919 7.025844 4.774286 3.458030 7.793975 5.984114 5.541574 4.331226 4.220261 4.345017 0.000000 5.210822 5.644768 5.649878 3.599374 2.758120 3.512294 6.531139 2.178376 4.259012 3.526196 7.117143 7.224951 1.097252 3.438938 4.870273 4.255411 8.309212 8.400210 2.178003 3.918888 4.869178 8.881173 3.441420 2.449285 3.701185 4.732328 3.540864 6.866043 7.057136 0.000000 3.085396 3.261842 2.686324 3.425062 2.752403 4.294603 4.949322 2.179599 5.654727 4.268314 5.623843 5.848135 3.438231 1.096862 6.720624 5.607001 7.025326 7.205619 3.924358 2.180091 6.701599 7.708346 3.445752 3.773113 2.554707 6.012994 3.486144 5.272041 5.678855 4.344421 0.000000 5.856074 6.181924 7.225783 4.606564 5.667639 3.446981 5.527563 6.334423 2.175431 3.934025 6.124688 5.272077 6.277097 7.403956 1.095589 3.444133 6.438985 5.639270 7.284885 8.273358 2.182493 6.208861 8.223332 5.423401 6.522565 2.528007 5.026528 6.641379 5.204467 5.692189 7.737791 0.000000 5.375102 4.653549 6.773452 4.697794 5.343612 3.440472 6.148503 4.936407 3.920347 2.171032 7.360961 5.854309 4.684626 5.406553 3.442723 1.095535 8.211745 6.905950 4.930781 5.617551 2.179855 8.008339 5.395471 5.692863 6.306878 5.014725 2.502133 7.793907 5.083400 4.743126 5.960716 4.350068 0.000000 5.006204 6.200522 5.153906 5.542608 6.524097 6.228130 3.406407 7.904411 5.984377 7.409502 2.174636 3.940951 8.987426 8.323006 7.006675 8.243137 1.094974 3.449708 10.269932 9.690909 8.074463 2.182653 10.587383 6.736175 6.159612 5.236907 7.826821 2.534086 5.034937 8.942855 7.717497 7.150335 9.197068 0.000000 4.999285 5.048436 6.179621 5.803578 7.264556 5.595308 3.405885 8.164573 5.322107 6.115723 3.940935 2.175015 9.036874 8.436688 5.643791 6.378215 3.450162 1.094880 10.040652 9.500037 6.167714 2.181708 10.253042 7.739208 7.410665 5.260446 6.601985 5.034845 2.538887 9.089815 8.005507 5.829772 7.042408 4.353588 0.000000 6.775196 6.709647 7.150254 5.605630 4.733539 5.385600 8.357695 3.450898 6.312661 4.772690 9.141939 8.918136 2.178238 3.923424 6.641775 5.216344 10.404388 10.209820 1.095912 3.441782 6.147203 10.883461 2.180826 4.766729 5.515508 6.997782 4.365249 8.922260 8.512472 2.505908 5.020243 7.528743 5.170802 11.124934 10.798802 0.000000 5.307839 4.864243 5.134051 5.489429 4.727482 5.917922 7.181237 3.447702 7.320629 5.334043 8.028195 7.834031 3.917322 2.175097 8.089604 6.356489 9.404673 9.242184 3.440906 1.095696 7.671484 9.941646 2.180791 5.563665 4.820194 7.915235 4.308394 7.758424 7.397933 5.014573 2.506388 9.166933 6.294346 10.161262 9.892712 4.348962 0.000000 6.386000 6.090746 7.890464 5.371183 6.283778 3.928654 6.530623 6.375486 3.440054 3.445714 7.521128 6.066585 6.069046 7.211191 2.180811 2.180675 8.039945 6.710476 6.645862 7.700278 1.095876 7.669613 7.443503 6.288336 7.279278 4.358512 4.348350 8.077544 5.533300 5.690989 7.709869 2.514816 2.511354 8.930773 6.707706 6.741603 8.505658 0.000000 5.752708 6.419391 6.460881 6.418081 7.731641 6.608590 3.868133 8.947612 6.167512 7.539259 3.442429 3.442695 9.922812 9.336828 6.775949 8.026878 2.177569 2.176757 11.114327 10.591034 7.689891 1.095472 11.420223 8.028916 7.635866 5.650562 8.068164 4.362639 4.365455 9.870990 8.800700 6.779853 8.876302 2.509360 2.509354 11.912282 11.033919 8.334970 0.000000 6.815667 6.396691 6.957314 6.330115 5.462982 6.355009 8.623467 3.939412 7.591460 5.549144 9.516450 9.173507 3.442290 3.444619 8.062987 6.192504 10.865262 10.569470 2.181245 2.182161 7.440704 11.336192 1.095978 5.940137 5.938658 8.317253 4.696871 9.286354 8.656435 4.347615 4.350982 9.085576 5.938098 11.641651 11.147392 2.514272 2.513932 8.088265 12.415555 0.000000 C19H17NO2S 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 0 306.2737999999998 AuxInfo=1/0/N:23,21,22,19,20,15,16,17,18,13,14,9,10,11,12,5,8,6,7,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.1,22.1/rA:40SO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s1;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15s16;s17s18;s19s20;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4025756 0.1776217 0.1426440 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= 15576 NPrTT= 79139 LenC2= 13681 LenP2D= 42801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.57D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1335.31980989795 -1334.77244940552 0.547360492429 -1335.05231115874 -0.279861753218 -1334.65751055282 0.394800605917 -1335.74821107094 -1.090700518111 -1335.80460173001 -0.056390659071 -1335.98524679543 -0.180645065426 -1335.98528155922 -0.000034763791 -1335.99071248683 -0.005430927612 -1335.99093095750 -0.000218470666 -1335.99096410769 -0.000033150186 -1335.99098996275 -0.000025855064 -1335.99098454878 0.000005413973 -1335.99099087778 -0.000006329006 -1335.99099087948 -0.000000001698 -1335.99099105811 -0.000000178634 -1335.99099107224 -0.000000014127 -1335.99099107431 -0.000000002070 -1335.99099107457 -0.000000000260 -1335.99099107456 0.000000000013 -1335.99099107 20 1.330094868274e+03 -7.153427622848e+03 2.474795006194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447762. 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= 37128 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= 1.59D-14 1.00D-09 XBig12= 6.21D+02 9.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.04D+02 3.94D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.30D+00 1.79D-01. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.95D-04 2.22D-03. 96 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 8.12D-08 2.03D-05. 14 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 8.42D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.24D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.479 0.516 237.903 27.720 4.098 183.214 482.253 3.340 530.922 86.492 14.133 464.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4717.600S Sun Dec 3 10:03:53 2017 -88.28660 -18.76487 -18.76360 -14.03851 -9.96217 -9.94889 -9.93738 -9.93722 -9.93600 -9.93296 -9.93249 -9.93219 -9.91706 -9.91593 -9.91560 -9.91328 -9.91222 -9.91205 -9.90577 -9.90547 -9.90485 -9.90355 -9.89982 -7.87814 -5.89822 -5.89631 -5.89494 -0.96625 -0.87519 -0.84854 -0.80729 -0.77863 -0.76971 -0.71811 -0.70352 -0.69905 -0.68326 -0.67210 -0.66926 -0.63796 -0.60248 -0.57416 -0.55871 -0.55278 -0.54388 -0.53912 -0.51810 -0.49532 -0.47308 -0.46184 -0.44946 -0.43502 -0.43335 -0.42402 -0.41786 -0.41202 -0.40748 -0.40381 -0.40207 -0.39314 -0.38315 -0.38130 -0.37060 -0.36973 -0.35620 -0.34418 -0.34060 -0.33412 -0.33039 -0.32911 -0.31777 -0.31246 -0.30421 -0.29583 -0.26838 -0.25830 -0.25302 -0.24757 -0.24291 -0.23921 -0.23399 -0.22787 -0.22222 -0.21937 -0.20502 -0.10478 -0.07768 -0.06255 -0.04673 -0.04644 -0.03683 -0.03460 -0.01801 0.00051 0.01822 0.07747 0.08087 0.09358 0.09767 0.09851 0.10117 0.11505 0.11964 0.12338 0.12570 0.13240 0.13374 0.13450 0.13852 0.14040 0.14356 0.14995 0.15431 0.16322 0.16546 0.16968 0.18515 0.19404 0.20182 0.20767 0.21230 0.22349 0.22961 0.23552 0.24000 0.24435 0.25352 0.26160 0.26301 0.26983 0.27440 0.28543 0.29071 0.29818 0.30685 0.31031 0.31393 0.32309 0.32643 0.33015 0.33336 0.34260 0.34560 0.34850 0.35293 0.35527 0.35842 0.36317 0.36806 0.37062 0.37241 0.37426 0.38022 0.38507 0.38633 0.39123 0.39305 0.39796 0.40302 0.40707 0.42369 0.42698 0.43224 0.43368 0.44327 0.44751 0.44984 0.45107 0.46612 0.46807 0.47961 0.48519 0.50252 0.51879 0.52777 0.53230 0.56201 0.57317 0.57755 0.58894 0.59840 0.60263 0.60464 0.60886 0.61717 0.62055 0.62652 0.63686 0.63944 0.64875 0.66059 0.67698 0.69050 0.69588 0.70106 0.71049 0.71864 0.72985 0.75302 0.76235 0.78704 0.79631 0.81980 0.83342 0.84426 0.85929 0.87961 0.88411 0.90168 0.90981 0.91455 0.91986 0.92570 0.93601 0.96989 0.97621 0.98812 0.99993 1.00425 1.01719 1.03209 1.04894 1.05983 1.07039 1.10746 1.11082 1.11703 1.13333 1.13861 1.16208 1.18097 1.19194 1.23593 1.26258 1.27139 1.31336 1.33025 1.34967 1.39522 1.42110 1.45494 1.47941 1.50501 1.53820 1.62490 5.11118 5.16574 5.19267 7.42489 22.25985 22.28410 22.33328 22.50672 22.52491 22.53592 22.54292 22.55625 22.56056 22.61209 22.61695 22.63755 22.65172 22.66952 22.67949 22.68120 22.74827 22.77092 22.78027 31.53257 41.44007 41.45620 191.66990 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 O O 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 H H H H 0.891479 -0.512417 -0.541618 -0.386991 -0.631839 0.338620 0.016176 0.459146 -0.360144 -0.250985 -0.255824 -0.262200 -0.381992 -0.364900 -0.210458 -0.235045 -0.205885 -0.204255 -0.231521 -0.232038 -0.235626 -0.219481 -0.237635 0.250405 0.290649 0.259992 0.284520 0.280238 0.291481 0.234696 0.267672 0.230312 0.233226 0.240510 0.241149 0.225468 0.229487 0.231022 0.236736 0.227870 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 S O O N C C C C C C C C C C C C C C C C C C C 0.891479 -0.512417 -0.541618 -0.386991 -0.090785 0.338620 0.016176 0.459146 -0.100152 0.033535 0.024415 0.029281 -0.147296 -0.097228 0.019854 -0.001818 0.034625 0.036894 -0.006054 -0.002551 -0.004604 0.017255 -0.009765 0.00000 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