Gaussian 09 GINC-KIMIK2064 CBGUSER 000287800 EM64L-G09RevD.01 9-Apr-2018 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 194.19209999999993 0 1 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30210.inp" -scrdir="/scratch/" chk=000287800.chk nprocshared=4 mem=3GB #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 000287800 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 11 5 8 11 7 10 13 9 11 12 6 7 15 9 16 17 18 19 10 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.6892 1.4997 1.4912 1.3898 1.499 1.5007 1.493 1.4885 1.3768 1.4891 1.5419 1.5538 1.1238 1.5325 1.1067 1.1103 1.1111 1.1118 1.5385 1.1157 1.1157 1.111 1.115 1.1123 1.1111 1.5256 1.1197 1.1126 1.1027 1.1001 1.1017 1.0938 1.1019 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 10 9 9 11 2 2 2 6 6 7 5 5 5 9 9 16 3 3 3 5 5 18 2 2 2 10 10 20 4 4 4 6 6 22 3 3 3 8 8 24 1 1 2 4 4 4 14 14 26 3 3 3 28 28 29 12 12 12 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 11 11 10 13 13 11 12 12 6 7 15 7 15 15 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 6 22 23 22 23 23 8 24 25 24 25 25 2 4 4 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.3781 121.7855 120.5498 109.6955 110.3029 110.5412 118.7307 117.4467 122.0741 112.4224 110.3847 105.7785 109.159 109.921 109.0924 111.9337 109.5775 110.6004 109.9486 108.9369 105.6515 109.4771 108.0978 112.9642 108.9628 110.0344 107.1941 111.7732 106.5722 111.0404 110.1914 110.1831 106.9053 108.834 109.7153 109.8579 110.6531 110.5882 107.1794 108.4814 113.563 108.3994 110.1081 109.3122 106.8956 121.6453 120.621 117.6907 112.0815 109.1009 107.8207 110.1183 110.8922 106.6458 108.7476 115.0767 109.1538 108.2311 106.8479 108.4753 112.665 110.889 110.8564 107.4438 107.9665 106.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 7 15 6 7 15 10 20 21 10 20 21 1 4 1 4 5 18 19 5 18 19 8 24 25 8 24 25 28 29 30 28 29 30 6 22 23 6 22 23 1 2 1 2 14 26 27 14 26 27 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 4 22 23 4 22 23 4 22 23 3 24 25 3 24 25 3 24 25 31 32 33 31 32 33 31 32 33 -174.9852 -52.839 65.0401 -20.5896 101.5567 -140.5643 54.039 -66.4016 177.5238 -100.712 138.8474 22.7729 -151.7118 30.659 0.6413 -176.9879 -62.0896 179.3425 60.9021 175.918 57.3502 -61.0903 61.9434 -60.8237 -179.4582 -176.2066 61.0263 -57.6083 -177.2389 61.1882 -61.0141 61.2695 -60.3034 177.4944 -48.277 -169.4819 72.9361 146.4628 25.2579 -92.3242 -171.3031 6.3516 -6.757 170.8977 79.0952 -158.6761 -43.2248 -85.6392 36.5896 152.0409 -22.6763 -144.9236 98.9994 -145.5143 92.2383 -23.8387 94.8671 -27.3803 -143.4572 56.6208 174.6501 -68.0917 -179.3317 -61.3023 55.9558 -59.2022 58.8272 176.0854 54.4046 175.0338 -66.3605 176.4398 -62.931 55.6746 -68.2223 52.4069 171.0126 -57.6114 67.224 -175.6309 60.692 -174.4726 -57.3276 178.4208 -56.7438 60.4012 -59.2445 61.2252 179.6368 179.1083 -60.422 57.9896 61.31 -178.2203 -59.8087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7479 LenP2D= 24655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00383 0.00427 0.00462 0.00510 0.00542 0.00762 0.00819 0.01084 0.01349 0.01766 0.02400 0.02958 0.03376 0.04111 0.04163 0.04321 0.04484 0.04593 0.04782 0.05172 0.05335 0.05524 0.05543 0.05678 0.05757 0.06065 0.06093 0.06419 0.06848 0.07290 0.07732 0.07787 0.08227 0.08820 0.08869 0.08946 0.09117 0.09215 0.09501 0.11257 0.11459 0.12867 0.14572 0.15254 0.15711 0.15996 0.16005 0.16030 0.16080 0.16187 0.16819 0.17821 0.19100 0.20970 0.21938 0.24383 0.25067 0.26445 0.27218 0.27396 0.28208 0.28743 0.29603 0.30376 0.31008 0.31308 0.31691 0.32021 0.32081 0.32158 0.32335 0.32363 0.32402 0.32448 0.32488 0.32551 0.32580 0.32590 0.32799 0.32967 0.33184 0.33342 0.33451 0.33513 0.33613 0.33693 0.34185 0.34519 0.34640 0.37431 0.47686 0.52383 RFO step: Lambda=-9.59052455D-08. 1 2 3 0.00237229 0.00000276 0.00000000 0.00001963 0.00001959 0.00001959 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 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 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 3.29455 2.82245 2.79477 2.63182 2.79185 2.80570 2.78893 2.79236 2.62302 2.79576 2.90621 2.92821 2.09925 2.90155 2.08796 2.09069 2.09219 2.12105 2.90607 2.09558 2.08273 2.08549 2.09962 2.11479 2.08958 2.91722 2.08421 2.09400 2.08741 2.11518 2.08817 2.08990 2.08527 2.08922 1.95971 2.19541 2.12507 1.92689 1.96181 1.96699 2.09062 2.05482 2.12191 1.95446 1.90980 1.86752 1.93533 1.92031 1.87347 1.91068 1.91107 1.92428 1.93422 1.89877 1.88473 1.94259 1.89928 1.95373 1.89776 1.88618 1.88266 1.93890 1.89112 1.88283 1.90028 1.93451 1.91567 1.90438 1.88895 1.93188 1.93708 1.92264 1.87874 1.92121 1.95171 1.89662 1.90380 1.90397 1.88568 2.13367 2.12543 2.02392 1.97052 1.87303 1.87821 1.91231 1.93065 1.89684 1.91171 1.97849 1.91519 1.88466 1.88529 1.88605 1.94974 1.91430 1.92194 1.90078 1.88469 1.89119 -3.10492 -0.95176 1.07276 -0.04568 2.10748 -2.15119 0.97112 -1.11558 3.09469 -2.09191 2.10457 0.03165 -2.87750 0.28272 0.17445 -2.94851 -1.02665 -3.11768 1.08632 3.04388 0.95284 -1.12634 1.01749 -1.10166 3.10156 -3.05593 1.10811 -0.97185 -3.08459 1.09255 -1.01775 1.00762 -1.09843 3.07445 -0.86114 -2.97084 1.25737 2.46767 0.35797 -1.69700 -2.92064 0.20242 0.02635 -3.13377 1.34739 -2.82683 -0.78815 -1.60343 0.50553 2.54421 -0.60809 -2.73179 1.48016 -2.74680 1.41268 -0.65855 1.46648 -0.65723 -2.72846 0.97843 3.07037 -1.17363 -3.14033 -1.04839 0.99080 -1.04230 1.04964 3.08883 1.03053 3.11057 -1.09359 3.14025 -1.06290 1.01613 -1.07332 1.00671 3.08575 -0.98794 1.15955 -3.06753 1.09329 -3.04240 -0.98630 -3.08104 -0.93355 1.12256 -1.02685 1.08244 -3.12102 -3.11330 -1.00401 1.07572 1.07904 -3.09485 -1.01512 -0.00001 -0.00003 0.00000 -0.00011 -0.00006 -0.00007 -0.00001 -0.00001 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00006 0.00013 0.00001 0.00003 0.00002 -0.00007 0.00004 0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00005 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00014 -0.00012 -0.00017 -0.00014 -0.00006 0.00015 -0.00021 -0.00002 -0.00011 0.00002 0.00006 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00005 -0.00009 0.00004 0.00006 0.00002 -0.00005 -0.00008 -0.00006 0.00012 0.00005 0.00001 0.00004 0.00000 -0.00008 0.00002 0.00002 0.00005 -0.00012 -0.00002 0.00003 0.00005 0.00001 -0.00003 -0.00008 -0.00001 0.00008 -0.00002 0.00006 -0.00009 -0.00005 0.00014 -0.00017 -0.00001 0.00004 0.00013 -0.00006 0.00008 -0.00004 -0.00004 -0.00006 0.00003 0.00007 0.00005 -0.00017 0.00009 -0.00005 0.00008 0.00004 0.00003 0.00027 0.00023 0.00026 0.00212 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-0.00006 -0.00001 0.00011 -0.00013 0.00013 -0.00005 -0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00001 -0.00009 -0.00011 0.00020 0.00001 0.00013 -0.00019 0.00003 -0.00008 0.00010 0.00003 0.00005 0.00003 -0.00003 0.00000 -0.00008 -0.00010 0.00000 -0.00005 0.00008 0.00001 0.00006 0.00031 0.00019 0.00025 0.00334 0.00321 0.00328 -0.00027 -0.00027 -0.00022 -0.00316 -0.00317 -0.00312 -0.00286 -0.00300 0.00043 0.00029 -0.00033 -0.00039 -0.00046 -0.00053 -0.00059 -0.00065 0.00026 0.00024 0.00025 0.00044 0.00042 0.00043 -0.00008 -0.00009 -0.00004 -0.00016 -0.00017 -0.00012 0.00014 0.00034 0.00034 0.00193 0.00212 0.00212 0.00097 0.00110 -0.00091 -0.00078 -0.00225 -0.00211 -0.00202 -0.00044 -0.00030 -0.00021 -0.00183 -0.00172 -0.00177 -0.00181 -0.00170 -0.00174 -0.00174 -0.00163 -0.00168 0.00017 0.00023 0.00019 0.00008 0.00014 0.00010 0.00005 0.00011 0.00007 0.00030 0.00017 0.00012 0.00016 0.00003 -0.00002 0.00028 0.00015 0.00009 0.00002 -0.00001 0.00004 0.00010 0.00007 0.00013 0.00011 0.00008 0.00014 0.00050 0.00054 0.00058 0.00030 0.00034 0.00038 0.00021 0.00025 0.00029 3.29470 2.82232 2.79482 2.63161 2.79161 2.80551 2.78887 2.79235 2.62312 2.79587 2.90601 2.92822 2.09928 2.90149 2.08796 2.09068 2.09220 2.12106 2.90610 2.09560 2.08276 2.08549 2.09965 2.11480 2.08958 2.91728 2.08419 2.09398 2.08742 2.11521 2.08818 2.08989 2.08526 2.08923 1.95965 2.19559 2.12517 1.92680 1.96192 1.96713 2.09064 2.05453 2.12187 1.95441 1.90987 1.86760 1.93522 1.92035 1.87346 1.91057 1.91101 1.92431 1.93421 1.89886 1.88478 1.94252 1.89933 1.95381 1.89781 1.88608 1.88264 1.93897 1.89120 1.88267 1.90021 1.93459 1.91567 1.90432 1.88894 1.93199 1.93695 1.92277 1.87869 1.92116 1.95168 1.89661 1.90386 1.90400 1.88569 2.13358 2.12532 2.02413 1.97054 1.87317 1.87802 1.91234 1.93057 1.89694 1.91174 1.97853 1.91522 1.88463 1.88528 1.88596 1.94965 1.91430 1.92189 1.90087 1.88470 1.89125 -3.10461 -0.95157 1.07301 -0.04235 2.11069 -2.14791 0.97085 -1.11586 3.09446 -2.09508 2.10140 0.02854 -2.88036 0.27972 0.17488 -2.94822 -1.02698 -3.11807 1.08586 3.04335 0.95226 -1.12699 1.01774 -1.10142 3.10181 -3.05549 1.10853 -0.97142 -3.08467 1.09246 -1.01780 1.00746 -1.09860 3.07433 -0.86100 -2.97050 1.25771 2.46960 0.36010 -1.69488 -2.91967 0.20352 0.02544 -3.13455 1.34514 -2.82894 -0.79018 -1.60387 0.50523 2.54400 -0.60992 -2.73351 1.47839 -2.74860 1.41099 -0.66029 1.46473 -0.65886 -2.73014 0.97860 3.07060 -1.17344 -3.14024 -1.04825 0.99090 -1.04225 1.04975 3.08889 1.03084 3.11074 -1.09347 3.14041 -1.06287 1.01611 -1.07304 1.00686 3.08584 -0.98792 1.15954 -3.06749 1.09340 -3.04233 -0.98617 -3.08093 -0.93347 1.12269 -1.02635 1.08298 -3.12043 -3.11300 -1.00367 1.07611 1.07925 -3.09461 -1.01483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000014 0.009153 0.002372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736579e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 11 5 8 11 7 10 13 9 11 12 6 7 15 9 16 17 18 19 10 20 21 22 23 24 25 14 26 27 28 29 30 31 32 33 1.7434 1.4936 1.4789 1.3927 1.4774 1.4847 1.4758 1.4777 1.388 1.4795 1.5379 1.5495 1.1109 1.5354 1.1049 1.1063 1.1071 1.1224 1.5378 1.1089 1.1021 1.1036 1.1111 1.1191 1.1058 1.5437 1.1029 1.1081 1.1046 1.1193 1.105 1.1059 1.1035 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 7 7 10 9 9 11 2 2 2 6 6 7 5 5 5 9 9 16 3 3 3 5 5 18 2 2 2 10 10 20 4 4 4 6 6 22 3 3 3 8 8 24 1 1 2 4 4 4 14 14 26 3 3 3 28 28 29 12 12 12 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 11 11 10 13 13 11 12 12 6 7 15 7 15 15 9 16 17 16 17 17 5 18 19 18 19 19 10 20 21 20 21 21 6 22 23 22 23 23 8 24 25 24 25 25 2 4 4 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 112.2832 125.7878 121.7575 110.4026 112.4036 112.7003 119.7836 117.7326 121.5765 111.9823 109.4235 107.0007 110.8861 110.0259 107.342 109.4739 109.496 110.2533 110.8225 108.7916 107.987 111.3021 108.8206 111.9407 108.7335 108.0702 107.8682 111.0909 108.3534 107.8782 108.8781 110.8392 109.7598 109.1127 108.2288 110.6887 110.9865 110.1589 107.6437 110.0771 111.8249 108.6686 109.08 109.0896 108.0413 122.2506 121.7782 115.9624 112.9027 107.317 107.6137 109.5674 110.6181 108.681 109.5332 113.3589 109.7321 107.9828 108.0189 108.0626 111.7121 109.6813 110.1188 108.9069 107.9846 108.3574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 5 5 5 11 11 11 5 5 8 8 10 10 10 13 13 13 7 7 7 13 13 13 7 7 7 10 10 10 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 2 2 2 7 7 7 15 15 15 2 2 2 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 4 4 4 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 6 7 15 6 7 15 10 20 21 10 20 21 1 4 1 4 5 18 19 5 18 19 8 24 25 8 24 25 28 29 30 28 29 30 6 22 23 6 22 23 1 2 1 2 14 26 27 14 26 27 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 4 22 23 4 22 23 4 22 23 3 24 25 3 24 25 3 24 25 31 32 33 31 32 33 31 32 -177.8991 -54.5319 61.4646 -2.6175 120.7496 -123.2538 55.6411 -63.9183 177.3125 -119.8578 120.5828 1.8136 -164.8685 16.1987 9.9955 -168.9372 -58.8225 -178.6301 62.2416 174.4015 54.5939 -64.5343 58.2977 -63.1205 177.7063 -175.0916 63.4902 -55.683 -176.734 62.5988 -58.313 57.7321 -62.9352 176.1531 -49.3396 -170.2165 72.0421 141.3872 20.5103 -97.2311 -167.3403 11.598 1.5098 -179.552 77.2 -161.9654 -45.1577 -91.8697 28.9649 145.7726 -34.8407 -156.5202 84.807 -157.3798 80.9408 -37.7321 84.0229 -37.6565 -156.3294 56.0598 175.9191 -67.244 -179.9275 -60.0682 56.7687 -59.7194 60.1398 176.9768 59.0452 178.2223 -62.6578 179.9231 -60.8999 58.22 -61.4967 57.6804 176.8002 -56.6047 66.4375 -175.7565 62.6411 -174.3168 -56.5107 -176.5305 -53.4884 64.3177 -58.8341 62.0192 -178.821 -178.3787 -57.5254 61.6344 61.8246 -177.3221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.19209999999993 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.692262 0.000000 4.885840 2.902283 0.000000 2.667972 2.367616 4.920190 0.000000 4.040057 1.499738 2.492891 2.896148 0.000000 4.521092 2.528026 3.845386 2.457025 1.541938 0.000000 4.649474 2.507390 1.498972 3.964994 1.553826 2.522811 0.000000 3.037949 1.491218 2.466355 3.746066 2.485125 3.860211 2.898584 0.000000 4.035610 2.742776 4.968557 1.488489 2.547835 1.532500 3.808152 4.226662 0.000000 3.819567 2.508506 1.500744 4.610366 2.927351 4.330730 2.452642 1.538468 5.069760 0.000000 1.689166 1.389815 4.037578 1.376810 2.525199 2.868239 3.449102 2.502435 2.466058 3.431182 0.000000 3.038195 3.753437 6.314772 1.489092 4.380371 3.764581 5.362291 5.002902 2.544851 5.868023 2.508062 0.000000 5.980709 4.311543 1.493011 6.149450 3.824335 4.976776 2.455419 3.803468 6.220327 2.460426 5.305184 7.475110 0.000000 3.624305 4.445022 7.260597 2.500581 5.222879 4.697682 6.432458 5.584066 3.254562 6.715833 3.303583 1.525607 8.547502 0.000000 4.790214 2.104457 2.729537 3.691402 1.123804 2.195756 2.195369 2.728331 3.102980 3.315183 3.313167 5.164130 4.092666 5.777531 0.000000 5.576542 3.398439 4.327923 3.421562 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0.000000 4.408506 5.584979 8.423254 3.465934 6.292633 5.649114 7.573096 6.691933 4.210438 7.898951 4.327158 2.186201 9.743945 1.105570 6.762932 6.360253 5.829597 8.242526 7.413296 7.123112 6.461132 3.992176 4.369807 7.780694 8.752961 2.528280 2.524475 10.428000 9.800513 10.250382 1.788964 1.791197 0.000000 1.1526053 0.3912040 0.3129402 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 39131 LenC2= 7455 LenP2D= 24538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.724444764704 -953.794625616967 -0.070180852263 -953.927869874068 -0.133244257102 -953.927883911069 -0.000014037001 -953.935555007021 -0.007671095951 -953.936150314615 -0.000595307594 -953.936191400719 -0.000041086104 -953.936195716583 -0.000004315863 -953.936403961924 -0.000208245342 -953.936404455771 -0.000000493847 -953.936404388785 0.000000066986 -953.936404527842 -0.000000139057 -953.936404539020 -0.000000011178 -953.936404539656 -0.000000000636 -953.936404539721 -0.000000000065 -953.936404539726 -0.000000000005 -953.936404539757 -0.000000000031 -953.936404540 17 9.500913828678e+02 -4.422159215086e+03 1.426299040373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.03093314e-01 1.88384496e+00 -1.11661062e-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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006527165 -0.031926223 0.009708288 0.006504338 0.003629530 0.005078686 0.000953217 -0.001076179 0.018740663 -0.005539013 0.018037897 0.000010597 0.000997304 0.002932383 -0.006758528 -0.000275308 0.007732959 0.001487349 0.007974268 -0.002898989 -0.016094384 -0.002762509 -0.005349894 -0.010059244 -0.003847823 -0.004012105 -0.002066610 0.003477512 0.003157819 -0.009804395 -0.000151628 0.004967460 -0.002882483 0.006234873 -0.000759819 0.012371960 0.001838002 0.002069425 -0.016298011 -0.002655958 -0.007967561 -0.004519954 0.000409232 -0.001600405 0.010027879 -0.000035445 -0.001020527 -0.001287600 -0.000952064 -0.003554741 -0.001284509 -0.001255896 -0.001825280 -0.000949220 -0.002821866 -0.003202533 0.003191651 0.002030041 0.001249548 0.005739223 -0.001170235 0.011048293 0.003503350 0.002207379 -0.004741423 -0.000020986 0.001500518 0.000411549 0.001816070 -0.002058617 0.002317522 0.002733316 -0.001776869 0.002798862 -0.000619019 0.002670951 0.006003105 -0.008812918 0.001976730 -0.000763109 -0.003004633 0.000709138 -0.001935274 0.000058071 -0.004285322 -0.002118555 0.009178414 0.000255540 0.002675487 0.000568843 -0.000689602 0.007099083 -0.004101396 0.002680516 -0.001632568 0.000883639 -0.005614236 0.000254263 0.003465893 0.031926223 0.006389799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.943660103885 -953.943880633847 -0.000220529962 -953.943875687404 0.000004946444 -953.943882835872 -0.000007148468 -953.943934183816 -0.000051347944 -953.943934321649 -0.000000137833 -953.943934357868 -0.000000036219 -953.943934582501 -0.000000224632 -953.943934603709 -0.000000021209 -953.943934603840 -0.000000000131 -953.943934603872 -0.000000000032 -953.943934603931 -0.000000000059 -953.943934604 12 9.500472215138e+02 -4.404120691038e+03 1.417195789567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.002197 -14.026843 -14.026817 -13.994494 -9.988641 -9.950602 -9.945193 -9.928079 -9.924715 -9.919714 -9.918781 -9.915986 -9.914667 -9.880143 -7.604159 -5.628544 -5.619324 -5.615430 -0.905729 -0.857175 -0.826085 -0.745252 -0.696707 -0.686669 -0.651400 -0.632929 -0.602811 -0.595674 -0.560358 -0.549286 -0.523386 -0.478819 -0.466957 -0.450551 -0.428438 -0.422430 -0.416591 -0.402686 -0.395946 -0.392686 -0.383571 -0.368655 -0.355649 -0.351230 -0.342526 -0.337695 -0.328263 -0.323056 -0.315797 -0.309710 -0.304152 -0.298014 -0.286004 -0.284776 -0.191160 -0.170350 -0.163810 -0.152508 -0.017225 0.061318 0.068179 0.071770 0.082438 0.091977 0.097744 0.102070 0.108221 0.113273 0.119714 0.125357 0.127643 0.135189 0.135854 0.142846 0.152948 0.155260 0.168269 0.171962 0.178117 0.180871 0.182174 0.186919 0.191503 0.192478 0.201213 0.202728 0.208831 0.212104 0.222033 0.239984 0.246182 0.248893 0.261614 0.265582 0.273564 0.280751 0.291278 0.298228 0.311507 0.315031 0.332725 0.337581 0.345926 0.348463 0.354146 0.364350 0.374695 0.384821 0.399690 0.409034 0.416560 0.430534 0.434890 0.444919 0.461382 0.475663 0.480902 0.498415 0.511924 0.531180 0.542813 0.555775 0.583593 0.601862 0.634889 0.647049 0.697629 0.705253 0.741929 0.770371 0.777451 0.806014 0.823865 0.851725 0.863833 0.896129 0.898003 0.901681 0.911949 0.951320 0.958366 0.983943 1.002078 1.026634 1.032457 1.041483 1.054255 1.069465 1.085783 1.089754 1.103586 1.108704 1.119223 1.132232 1.149020 1.154726 1.159137 1.173026 1.199037 1.233391 1.255637 1.275435 1.342783 1.385058 1.453162 1.498072 1.529709 1.562405 5.187653 5.228427 5.255867 7.473297 22.407931 22.482988 22.526763 22.545989 22.577978 22.581524 22.624738 22.634552 22.660041 22.677773 31.507230 31.518060 31.542871 191.719209 121.096156 22.046674 22.046727 22.049352 15.960525 15.958533 15.957998 15.957258 15.958985 15.957035 15.957700 15.956034 15.957500 15.957276 18.391330 17.449622 17.464673 17.468517 1.763231 1.743844 1.909147 1.485306 1.539357 1.491268 1.538468 1.824218 1.546447 1.553590 1.549219 1.684915 1.438212 1.215333 1.374781 1.244146 1.148635 1.160300 1.226002 1.344207 1.329053 1.054289 1.119530 1.271418 1.206469 1.273220 1.118779 1.263398 1.277875 1.193231 1.469623 1.173413 1.239487 1.346780 1.692927 1.501329 1.828327 1.664990 1.778681 1.848272 1.961786 1.302863 1.617672 1.369407 1.646414 1.331560 1.303935 1.650018 1.268045 1.252236 1.328795 1.236979 1.156815 1.254711 1.347519 1.318850 1.293955 1.301865 1.243045 1.200215 1.126166 1.376477 1.252066 1.302654 1.129892 1.417782 1.467038 1.447146 1.548810 1.338887 1.394663 1.396017 1.487991 1.448179 1.364615 1.442108 1.715528 1.500243 1.898766 1.737401 1.502334 1.809293 1.929668 1.468062 2.117400 2.019913 1.866276 2.195399 1.754262 1.636231 2.223455 2.330351 1.983315 2.867488 2.419689 1.606094 2.483460 2.468086 2.006373 2.096312 2.002021 2.141123 2.094604 2.182209 2.163770 2.407822 2.649256 2.379346 2.333098 2.748788 2.413385 2.433583 2.642050 2.567811 2.712983 2.799102 2.686586 2.829069 2.889129 2.843833 2.755549 2.914584 2.974039 2.886049 3.049635 2.836141 2.580136 2.697420 2.842955 2.843369 2.528802 2.636447 2.646833 2.657926 2.716388 2.659411 2.716130 2.670828 2.714764 2.710079 2.635166 2.655312 2.989927 2.928956 2.916422 3.199272 3.854338 3.424800 4.122392 3.228411 13.856571 13.921014 13.850651 29.749475 57.394919 57.405420 57.405975 57.410576 57.398675 57.409599 57.380731 57.381951 57.384991 57.388595 80.072569 80.072066 80.072188 495.176545 9.500472215138D+02 PT2423.100S Mon Apr 9 11:06:23 2018 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.077120 -0.115552 -0.072741 -0.058443 -0.050559 -0.453872 -0.411532 -0.402704 -0.410657 -0.363536 -0.202121 -0.336910 -0.629368 -0.672830 0.239504 0.222224 0.218451 0.220445 0.203899 0.217937 0.253900 0.218561 0.229243 0.224754 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74102 1.22739 0.97723 1.00944 1.05552 0.87123 1.80682 1.78908 1.80040 0.21068 0.21359 0.21216 0.79233 0.56556 0.70204 0.91655 0.37486 0.84044 1.15916 0.83113 0.81391 0.70960 0.97378 0.94673 1.15977 0.11261 0.07674 0.35251 1.15940 0.83089 0.83269 0.73971 0.90319 0.90740 1.20048 0.05231 0.04608 0.38914 1.15916 0.83116 0.81859 0.67957 0.98190 0.95887 1.14273 0.12717 0.03167 0.33313 1.17437 0.81404 0.73296 0.54790 0.87634 0.77813 0.93304 0.01003 0.00533 0.15746 1.17424 0.81417 0.72148 0.64850 0.85722 0.89904 0.92429 0.03366 0.19182 0.17732 1.17435 0.81414 0.73234 0.63020 0.85279 0.87868 0.89801 0.09164 0.14136 0.18601 1.17429 0.81415 0.73336 0.63199 0.84447 0.89002 0.91008 0.05060 0.15737 0.16412 1.17430 0.81423 0.73115 0.64011 0.91076 0.80528 0.92488 0.11546 0.09753 0.20464 1.17434 0.81420 0.73313 0.61873 0.89209 0.81435 0.92577 0.10478 0.08427 0.20226 1.17455 0.81432 0.77359 0.47816 0.81973 0.91266 0.77382 0.15708 0.04901 0.23364 1.17434 0.81426 0.73653 0.61708 0.76088 0.96885 0.89756 0.03963 0.19683 0.13536 1.17429 0.81432 0.73466 0.68471 0.82267 0.94834 0.90562 0.11326 0.22621 0.19505 1.17425 0.81440 0.72705 0.67479 0.89094 0.92775 0.88846 0.16624 0.22720 0.16857 0.51469 0.24691 0.51269 0.26892 0.51154 0.27050 0.51493 0.26883 0.50858 0.30284 0.51232 0.27262 0.50177 0.24734 0.51516 0.26071 0.51264 0.25682 0.50894 0.28325 0.51463 0.27143 0.50583 0.23531 0.51657 0.28427 0.51284 0.26075 0.50889 0.29976 0.51318 0.26408 0.51253 0.27933 0.50663 0.23934 0.50903 0.27587 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106333 -0.135925 -0.061284 -0.063948 -0.029599 -0.441746 -0.399518 -0.370455 -0.418335 -0.363927 -0.186549 -0.341324 -0.619135 -0.659652 0.238403 0.218393 0.217962 0.216239 0.188586 0.215061 0.250887 0.224128 0.230540 0.207803 0.213936 0.258855 0.199164 0.226413 0.191347 0.222738 0.208137 0.254034 0.215105 0.00000 6.03455580e-01 2.04314005e+00 -1.62944873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5338 5.1931 -0.4142 5.4307 -86.5565 -96.8229 -94.8919 -9.1993 2.4292 2.2319 6.2006 -4.0657 -2.1348 -9.1993 2.4292 2.2319 25.9949 67.5585 -4.2196 27.2281 20.7670 14.0512 5.7924 15.1733 -8.6177 1.0509 -3337.7564 -1170.9676 -284.6405 -93.1516 -8.2673 -96.8784 28.7945 -10.2968 23.0095 -765.9302 -651.2625 -243.3916 19.1428 -6.5925 -27.6856 0 -953.9439346 6.969E-9 2.938E-5 4.6099698,-3.0227825,-1.5871872,-6.8394216,1.8060696,1.6593285 C01 [X(C10H19N3S1)] 0.6034556 2.04314 -0.1629449 @ -0.000004357 0.000001940 -0.000018571 -0.000126131 -0.000019976 0.000039791 -0.000067101 -0.000017022 0.000015771 -0.000021388 0.000055441 0.000081362 -0.000044944 -0.000011230 -0.000012169 0.000023475 -0.000043292 0.000025422 0.000059962 -0.000047989 -0.000003748 0.000019789 0.000046599 -0.000012123 0.000005140 -0.000011348 -0.000034963 0.000036048 0.000062171 0.000000473 0.000148464 0.000008760 -0.000050724 -0.000012424 -0.000029522 -0.000016235 -0.000033104 -0.000003807 -0.000016479 -0.000009741 0.000008518 0.000001123 -0.000006660 -0.000003049 -0.000000708 0.000003734 0.000006883 0.000017545 0.000000867 0.000006709 0.000005791 0.000006784 0.000002734 0.000013447 -0.000011467 0.000005396 -0.000007390 0.000000180 0.000006179 -0.000010060 -0.000011949 -0.000004512 -0.000007402 0.000005444 -0.000004541 0.000005203 -0.000012241 0.000002099 -0.000000617 0.000005043 -0.000005652 -0.000016302 0.000011536 0.000000607 -0.000008880 -0.000015410 -0.000010491 0.000001621 0.000014305 -0.000007109 0.000005246 0.000008431 -0.000000200 -0.000014801 0.000013426 0.000005452 -0.000012333 0.000007639 0.000006473 0.000000139 0.000007905 -0.000000018 0.000016592 0.000002752 -0.000002841 0.000003383 -0.000004006 -0.000003363 0.000010595 194.19209999999993 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287800 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.19209999999993 0 1 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30906.inp" -scrdir="/scratch/" chk=000287800-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287800 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000244 0.000064 0.062426 0.019899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.9337763183 186 424 186 58 58 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 33 33 33 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 0 194.19209999999993 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751429 0.000000 5.171273 2.895728 0.000000 2.741336 2.357717 5.028745 0.000000 4.160283 1.493574 2.499409 2.894815 0.000000 4.619372 2.513067 3.854265 2.454952 1.537901 0.000000 4.944051 2.484172 1.477382 4.107373 1.549540 2.542710 0.000000 3.118030 1.478929 2.477272 3.733702 2.468431 3.837200 2.879346 0.000000 4.097896 2.743871 4.976441 1.477655 2.509410 1.535435 3.851225 4.185008 0.000000 4.121577 2.487768 1.484711 4.729174 2.912636 4.324829 2.432363 1.537829 5.090097 0.000000 1.743402 1.392697 4.182440 1.388042 2.569667 2.899437 3.615396 2.508980 2.479463 3.577680 0.000000 3.089041 3.741555 6.434537 1.479454 4.364491 3.729799 5.504038 5.003506 2.531177 6.014821 2.503210 0.000000 6.366955 4.301391 1.475837 6.326594 3.826389 4.994877 2.454132 3.811321 6.261971 2.464482 5.505252 7.684961 0.000000 3.712223 4.563276 7.415337 2.519820 5.258536 4.703602 6.593218 5.688725 3.251099 6.932954 3.377842 1.543727 8.769947 0.000000 4.801487 2.105955 2.718603 3.577855 1.110877 2.183865 2.159006 2.696808 2.962441 3.269886 3.263853 5.038610 4.059746 5.681212 0.000000 5.682396 3.424770 4.269120 3.423098 2.172593 1.104903 2.958540 4.613550 2.187350 5.014305 3.945401 4.603545 5.292033 5.431098 2.384027 0.000000 4.742404 2.980855 4.052141 2.700808 2.183375 1.106346 2.629385 4.280303 2.162400 4.509579 3.175012 3.769492 4.986925 5.003288 3.073594 1.788791 0.000000 5.981766 3.434864 2.112764 4.813386 2.174579 2.771209 1.107139 3.874286 4.251310 3.388655 4.541799 6.195574 2.654967 7.264819 2.473341 2.767829 2.855395 0.000000 4.755758 2.773617 2.163709 4.011196 2.177114 2.739610 1.122408 3.310549 3.984007 2.738610 3.574161 5.254461 2.787823 6.525869 3.080653 3.338065 2.370691 1.802256 0.000000 3.920980 2.109452 2.736976 4.285195 2.733523 4.157217 3.281698 1.108935 4.478681 2.167535 3.215232 5.595617 4.080564 6.070226 2.487781 4.738344 4.814284 4.084257 3.990813 0.000000 2.490464 2.098265 3.438695 3.916962 3.404108 4.608436 3.865563 1.102132 4.684839 2.187583 2.554119 4.957527 4.639317 5.536919 3.695672 5.485200 4.979532 4.909327 4.102231 1.808541 0.000000 4.843055 3.803704 5.925222 2.102762 3.481470 2.188433 4.681507 5.264202 1.103594 6.106584 3.369085 2.559118 7.129168 3.224741 3.936819 2.547865 2.497079 4.944612 4.687072 5.582064 5.725907 0.000000 4.427981 2.977021 5.225187 2.139623 2.776850 2.183547 4.279157 4.242421 1.111069 5.335238 2.882950 3.111994 6.595267 3.341493 2.811882 2.522105 3.088792 4.633100 4.657013 4.270513 4.746416 1.787649 0.000000 3.855809 2.790897 2.166142 4.695036 3.350846 4.531347 2.744445 2.177711 5.264665 1.119097 3.550381 5.832481 2.787956 6.904008 3.989364 5.343219 4.460772 3.754234 2.573632 3.089790 2.480636 6.195029 5.705955 0.000000 4.780999 3.432888 2.116147 5.713695 3.900007 5.369172 3.384307 2.167920 6.098561 1.105756 4.486221 6.967702 2.672518 7.789030 4.058766 5.998289 5.602586 4.211590 3.751391 2.466309 2.543842 7.142379 6.240772 1.800433 0.000000 2.585485 3.954306 6.567042 2.092030 4.807677 4.384808 5.763660 5.038385 3.415420 5.953508 2.598529 1.102916 7.742619 2.177146 5.586520 5.364754 4.263472 6.570347 5.370595 5.778474 4.805617 3.553796 4.047811 5.602073 6.857462 0.000000 4.069179 4.410425 6.883229 2.099716 4.735385 3.773742 5.775411 5.777956 2.672053 6.643777 3.322464 1.108099 8.048316 2.194472 5.459749 4.518408 3.621572 6.327189 5.431672 6.382994 5.855422 2.263045 3.425673 6.411015 7.661414 1.796443 0.000000 6.796364 4.894123 2.118583 7.077616 4.612286 5.913567 3.404146 4.089827 7.091106 2.699012 6.119121 8.436081 1.104609 9.440565 4.703410 6.224448 5.990873 3.655998 3.797616 4.225251 4.799897 8.020595 7.327724 3.130084 2.431508 8.443683 8.894131 0.000000 6.360671 4.609394 2.177354 6.432527 4.250182 5.247387 2.791677 4.238629 6.509593 2.804321 5.630963 7.683212 1.119305 8.896207 4.727011 5.649833 5.005916 3.077240 2.659716 4.747296 4.929891 7.303302 7.005697 2.664299 3.104114 7.623885 7.983312 1.799009 0.000000 7.191310 4.895300 2.121403 6.788773 4.101554 5.099045 2.696785 4.593733 6.493259 3.415605 6.138128 8.178347 1.105013 9.261317 4.206183 5.168452 5.105666 2.419882 3.144213 4.724181 5.525325 7.283865 6.799660 3.803131 3.668848 8.349625 8.439701 1.787837 1.800244 0.000000 4.494668 4.777456 7.549635 2.803132 5.226013 4.540840 6.660325 5.964021 3.007008 7.242277 3.815828 2.206659 8.935189 1.105928 5.487149 5.074132 4.997025 7.201789 6.726261 6.184980 5.970107 2.847864 2.846547 7.349595 8.110525 3.108560 2.571954 9.630387 9.162079 9.317154 0.000000 3.209824 4.373752 7.269048 2.795321 5.303367 5.062382 6.650015 5.270744 3.694253 6.621065 3.209946 2.179029 8.660416 1.103476 5.640263 5.848177 5.465306 7.417197 6.663204 5.593997 4.964364 3.952608 3.608010 6.648629 7.366895 2.494011 3.102196 9.220167 8.839804 9.236491 1.797667 0.000000 4.408506 5.584980 8.423254 3.465934 6.292634 5.649115 7.573096 6.691934 4.210439 7.898952 4.327159 2.186202 9.743946 1.105571 6.762932 6.360253 5.829597 8.242526 7.413296 7.123112 6.461133 3.992176 4.369808 7.780694 8.752961 2.528280 2.524475 10.428000 9.800513 10.250382 1.788965 1.791197 0.000000 C10H19N3S 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 0 194.19209999999993 AuxInfo=1/0/N:14,13,12,6,9,10,8,7,5,11,3,4,2,1/CRV:10.3,14.1/rA:33S1NNNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s5;s2;s4s6;s3s8;s1s2s4;s4;s3;s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1526053 0.3912040 0.3129402 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= 8001 NPrTT= 39131 LenC2= 7455 LenP2D= 24538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -953.730163668322 -953.809675252112 -0.079511583790 -953.931314054145 -0.121638802033 -953.928593050749 0.002721003396 -953.941727650265 -0.013134599516 -953.943890787564 -0.002163137300 -953.943939811520 -0.000049023956 -953.943945640281 -0.000005828761 -953.943930076751 0.000015563530 -953.943929883109 0.000000193642 -953.943930429844 -0.000000546735 -953.943930586126 -0.000000156282 -953.943930602911 -0.000000016785 -953.943930603405 -0.000000000494 -953.943930603475 -0.000000000070 -953.943930603512 -0.000000000036 -953.943930604 16 9.500473126311e+02 -4.404120813325e+03 1.417195793772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 2.47D+02 9.28D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 7.34D+01 2.10D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 2.76D-01 4.45D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 6.34D-05 7.88D-04. 48 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 4.57D-09 8.04D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 3.35D-13 3.78D-08. 2 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.83D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.818 -2.043 152.156 6.189 -2.502 102.305 253.291 -14.997 293.606 25.542 -14.298 179.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1796S Mon Apr 9 11:14:00 2018 -88.00219 -14.02684 -14.02682 -13.99449 -9.98864 -9.95060 -9.94520 -9.92808 -9.92472 -9.91971 -9.91877 -9.91600 -9.91466 -9.88015 -7.60416 -5.62854 -5.61932 -5.61543 -0.90573 -0.85717 -0.82608 -0.74526 -0.69671 -0.68667 -0.65140 -0.63293 -0.60281 -0.59567 -0.56036 -0.54929 -0.52339 -0.47882 -0.46696 -0.45056 -0.42844 -0.42243 -0.41659 -0.40268 -0.39594 -0.39269 -0.38357 -0.36866 -0.35566 -0.35123 -0.34252 -0.33770 -0.32827 -0.32306 -0.31580 -0.30971 -0.30415 -0.29802 -0.28600 -0.28478 -0.19116 -0.17035 -0.16381 -0.15251 -0.01722 0.06132 0.06818 0.07177 0.08244 0.09197 0.09774 0.10207 0.10822 0.11327 0.11971 0.12536 0.12764 0.13520 0.13585 0.14284 0.15294 0.15526 0.16827 0.17196 0.17812 0.18087 0.18217 0.18692 0.19150 0.19248 0.20121 0.20273 0.20883 0.21210 0.22203 0.23998 0.24618 0.24889 0.26160 0.26558 0.27357 0.28075 0.29128 0.29821 0.31149 0.31504 0.33272 0.33758 0.34593 0.34845 0.35414 0.36435 0.37469 0.38482 0.39969 0.40904 0.41655 0.43053 0.43489 0.44491 0.46138 0.47565 0.48090 0.49842 0.51192 0.53119 0.54281 0.55577 0.58361 0.60186 0.63488 0.64705 0.69762 0.70526 0.74194 0.77037 0.77744 0.80602 0.82391 0.85173 0.86383 0.89615 0.89801 0.90168 0.91195 0.95132 0.95837 0.98394 1.00207 1.02664 1.03246 1.04148 1.05423 1.06946 1.08578 1.08975 1.10358 1.10870 1.11921 1.13223 1.14901 1.15472 1.15913 1.17303 1.19903 1.23338 1.25563 1.27543 1.34278 1.38506 1.45315 1.49808 1.52973 1.56240 5.18764 5.22845 5.25586 7.47331 22.40793 22.48299 22.52676 22.54599 22.57798 22.58152 22.62474 22.63455 22.66003 22.67778 31.50723 31.51807 31.54287 191.71921 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 S N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.106259 -0.135809 -0.061215 -0.063911 -0.029783 -0.441978 -0.399388 -0.370392 -0.418255 -0.364028 -0.186630 -0.341480 -0.619103 -0.659634 0.238434 0.218437 0.218028 0.216220 0.188558 0.215022 0.250896 0.224133 0.230543 0.207808 0.213942 0.258888 0.199201 0.226392 0.191330 0.222738 0.208149 0.254040 0.215107 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 S N N N C C C C C C C C C C -0.106259 -0.135809 -0.061215 -0.063911 0.208651 -0.005513 0.005389 0.095526 0.036422 0.057722 -0.186630 0.116608 0.021357 0.017663 0.00000 6.86137499e-01 -2.02239930e+00 6.59527261e-02 1.78818246e+02 -2.04265271e+00 1.52155928e+02 6.18934385e+00 -2.50156141e+00 1.02305350e+02 -13.7899 -0.0021 -0.0015 -0.0015 2.4011 9.0241 27.0248 67.8910 88.4867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4501 67.5456 88.2455 112.9216 145.9027 159.1877 215.6978 217.4236 234.0840 252.7616 304.7011 319.4990 334.0353 349.3983 376.9894 404.2523 433.9648 454.4170 479.7715 512.6705 544.5637 574.2738 614.0260 617.6278 771.8756 779.0371 822.4104 842.1348 887.3180 920.4783 956.9697 963.4100 980.9940 1036.3123 1048.5260 1060.4058 1073.7679 1085.1030 1086.9163 1093.3019 1118.2247 1130.8565 1150.5455 1161.2843 1181.5574 1202.3179 1217.9447 1224.8759 1251.2049 1274.8986 1283.9395 1286.7174 1294.7025 1321.8167 1337.2730 1344.2023 1353.1319 1361.1374 1364.4290 1368.7600 1385.2241 1397.6074 1430.2425 1434.8732 1451.5433 1454.8884 1459.1178 1462.6309 1463.8140 1469.4661 1473.5228 1481.6099 1483.1417 1498.8373 2833.7833 2861.0191 2875.4406 2949.5016 2956.6282 2975.1079 2981.8131 2985.2027 2998.8190 3018.6514 3020.3029 3037.3459 3058.3216 3063.2103 3065.6922 3075.2957 3077.9643 3081.6789 3097.8661 3.7933 4.2372 3.0454 2.9533 2.5892 2.9217 2.2990 1.3122 1.1987 1.8034 4.5157 2.1386 3.3666 3.4060 2.3791 2.9463 3.4099 3.3491 2.4848 3.3394 2.7672 3.3054 3.8693 3.3674 2.0186 1.5774 2.6737 2.4145 1.9824 1.6010 2.5382 2.0796 2.2208 2.6581 1.7866 2.0765 2.5372 1.9512 2.0675 2.2361 1.5994 1.8874 2.4023 2.2681 2.0702 1.5434 1.3917 1.9528 1.7882 1.6699 1.7196 1.4787 1.3576 1.3401 1.5031 1.3057 1.5995 1.3705 1.2669 1.4390 1.2291 1.6743 1.1686 1.3167 1.0805 1.1058 1.1546 1.2149 1.1600 1.0531 1.0980 1.0528 1.0674 1.4107 1.0692 1.0601 1.0657 1.0694 1.0832 1.0651 1.0389 1.0624 1.0605 1.0880 1.0743 1.0904 1.0936 1.0974 1.1034 1.0974 1.1009 1.0983 1.1015 0.0013 0.0114 0.0140 0.0222 0.0325 0.0436 0.0630 0.0365 0.0387 0.0679 0.2470 0.1286 0.2213 0.2450 0.1992 0.2837 0.3784 0.4075 0.3370 0.5171 0.4835 0.6423 0.8595 0.7568 0.7086 0.5640 1.0655 1.0089 0.9196 0.7992 1.3695 1.1372 1.2592 1.6819 1.1573 1.3757 1.7236 1.3536 1.4391 1.5748 1.1783 1.4221 1.8736 1.8022 1.7028 1.3145 1.2163 1.7262 1.6494 1.5992 1.6702 1.4424 1.3408 1.3795 1.5837 1.3900 1.7255 1.4960 1.3896 1.5885 1.3896 1.9269 1.4084 1.5972 1.3413 1.3790 1.4483 1.5313 1.4645 1.3398 1.4046 1.3617 1.3833 1.8672 5.0585 5.1128 5.1916 5.4813 5.5791 5.5547 5.4425 5.5782 5.6189 5.8412 5.7740 5.9266 6.0264 6.0671 6.1098 6.1148 6.1451 6.1451 6.2280 0.7500 2.0810 1.7489 0.4976 3.5500 0.9303 2.5291 1.2585 0.7086 0.5993 3.8109 9.2367 3.2258 4.8249 1.2091 3.0960 6.1703 0.1772 4.7207 5.9818 0.7138 2.9603 3.5877 0.9521 8.0979 7.4402 4.5997 5.8513 9.5811 0.8046 3.9377 17.2016 21.1338 3.6887 30.9944 0.4622 15.5632 18.6187 29.8739 7.4073 17.9569 9.0013 27.5278 24.3161 4.7040 10.3855 18.7072 90.6882 36.6877 60.8408 91.7939 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