Gaussian 09 GINC-KIMIK2077 CBGUSER 000225459 EM64L-G09RevD.01 9-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 220.13999999999993 0 1 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11012.inp" -scrdir="/scratch/" chk=000225459.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 000225459 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 11 5 5 9 10 11 15 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 13 14 15 28 16 29 17 17 30 31 1.2203 1.2196 1.2203 1.4932 1.4873 1.4003 1.4804 1.5343 1.5349 1.1072 1.1068 1.537 1.1084 1.1063 1.5384 1.1063 1.1073 1.1164 1.1116 1.115 1.1099 1.5057 1.3966 1.4022 1.4029 1.0964 1.3993 1.0935 1.4038 1.3959 1.0912 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 2 2 3 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 1 1 4 11 11 13 12 12 15 12 12 16 5 5 13 14 14 17 15 15 16 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 3 15 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 4 12 12 13 14 14 15 28 28 16 29 29 13 17 17 17 30 30 16 31 31 113.5966 117.8758 122.8916 124.9301 117.5937 117.4743 111.209 109.9069 109.8665 109.9077 109.8443 105.9728 111.4235 109.9462 110.2745 109.6741 109.5672 105.8 110.9254 110.2199 109.8251 109.7055 110.1539 105.8908 111.2704 109.068 107.7007 110.5097 110.8836 107.2762 111.3848 107.3316 110.645 110.0796 110.7923 106.4287 121.0747 121.4427 117.2281 119.8329 119.4661 120.6086 118.6363 121.2979 120.0652 120.0169 119.7885 120.1932 119.1984 119.3935 121.4081 120.2513 119.9208 119.8265 119.0728 119.8147 121.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 2 2 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 4 4 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 5 5 13 13 14 14 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 24 25 7 24 25 8 26 27 8 26 27 1 12 1 12 13 17 13 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 13 14 13 14 15 28 15 28 16 29 16 29 5 17 5 17 17 30 17 30 16 31 16 31 15 31 15 31 -54.804 -176.9694 66.917 99.5438 -22.6217 -138.7352 55.4131 -65.1476 179.119 -97.4751 141.9642 26.2308 15.2873 -170.4278 167.0942 -18.6208 176.2937 -3.6521 -4.1763 175.8779 -53.7324 68.0794 -175.6349 68.2044 -169.9838 -53.698 -175.5615 -53.7498 62.536 53.9977 175.7022 -68.0052 -67.9387 53.7658 170.0584 175.8397 -62.4558 53.8368 53.3525 174.6795 -66.4981 -68.6169 52.7102 171.5325 175.6635 -63.0094 55.8129 -54.3236 64.6087 -177.9458 -176.3287 -57.3964 60.0491 67.4872 -173.5805 -56.135 -97.1201 79.4058 88.6173 -94.8567 177.4115 -2.3149 0.9259 -178.8005 -177.1389 2.4213 -0.6405 178.9198 179.2487 -0.8067 -1.0214 178.9232 0.2095 179.7808 -179.349 0.2224 -179.6653 0.4913 0.3901 -179.4532 -0.0844 179.7568 -179.6561 0.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7717 LenP2D= 25758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.89D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00493 0.00508 0.00562 0.00624 0.01033 0.01627 0.01773 0.01959 0.02048 0.02076 0.02094 0.02096 0.02117 0.02126 0.02169 0.02535 0.02812 0.04007 0.04031 0.04267 0.04506 0.04870 0.04947 0.05522 0.05811 0.06088 0.06819 0.07945 0.08017 0.08074 0.08210 0.09045 0.09144 0.09292 0.09944 0.12026 0.12432 0.15640 0.15850 0.15987 0.16003 0.16018 0.17187 0.21446 0.21987 0.22203 0.23207 0.23837 0.24308 0.24992 0.25013 0.25227 0.25674 0.27432 0.28124 0.28276 0.28597 0.30552 0.31568 0.32060 0.32079 0.32424 0.32512 0.32660 0.32775 0.32881 0.32900 0.32959 0.32997 0.33034 0.33462 0.34120 0.34176 0.34419 0.34681 0.38527 0.41037 0.41891 0.44145 0.45108 0.45888 0.46169 0.46999 0.58331 0.93538 0.95345 RFO step: Lambda=-1.06375261D-07. 1 2 0.00112271 0.00000057 0.00000050 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.41142 2.43895 2.44182 2.80427 2.80202 2.62382 2.80775 2.92470 2.92538 2.09758 2.08951 2.92017 2.09239 2.09101 2.92070 2.09096 2.09350 2.08117 2.09919 2.10146 2.07853 2.86077 2.67092 2.68293 2.66538 2.06590 2.66799 2.06837 2.66655 2.66626 2.06815 2.06552 1.98463 2.07616 2.20952 2.16399 2.06000 2.05919 1.93533 1.90650 1.92712 1.90440 1.92468 1.86425 1.94213 1.91666 1.92804 1.90042 1.90235 1.87269 1.92931 1.92986 1.91652 1.90518 1.91038 1.87162 1.92036 1.87964 1.90241 1.95832 1.91860 1.88316 1.93570 1.88319 1.92240 1.90210 1.94715 1.87091 2.13336 2.07000 2.07927 2.14050 2.05455 2.08150 2.07583 2.12980 2.07706 2.10827 2.06520 2.10946 2.06895 2.07632 2.13791 2.10130 2.09259 2.08924 2.06113 2.08806 2.13394 -1.00915 3.13458 1.09589 2.29282 0.15337 -1.88532 1.01476 -1.06731 -3.10419 -2.30177 1.89934 -0.13754 0.11149 -2.99393 -2.84696 0.33081 -3.14001 0.00444 -0.00406 3.14040 -0.93890 1.16656 -3.05444 1.16051 -3.01722 -0.95503 -3.07752 -0.97207 1.09012 0.92898 3.04076 -1.18055 -1.17169 0.94009 3.00198 3.06901 -1.10239 0.95949 0.95795 3.05029 -1.13731 -1.15703 0.93531 3.03090 3.08845 -1.10239 0.99320 -0.95368 1.11700 -3.10371 -3.08006 -1.00938 1.05309 1.15950 -3.05301 -0.99054 -2.32500 0.69198 0.78174 -2.48447 3.03606 -0.07127 0.02092 -3.08640 -3.05451 0.06302 -0.03318 3.08436 -3.13660 0.00202 -0.02823 3.11039 0.02226 -3.13141 -3.09466 0.03485 3.12561 -0.00495 -0.01299 3.13963 0.00079 3.13104 -3.12875 0.00150 0.00011 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00003 0.00002 0.00001 0.00006 0.00015 0.00012 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00009 -0.00010 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00004 0.00002 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0.00015 -0.00009 0.00001 0.00004 0.00005 -0.00016 0.00018 0.00007 -0.00008 -0.00001 -0.00006 -0.00009 0.00004 -0.00033 0.00031 0.00006 -0.00011 0.00002 0.00013 -0.00004 -0.00009 -0.00007 0.00003 0.00004 0.00011 0.00012 -0.00023 0.00001 0.00001 -0.00002 0.00014 -0.00005 -0.00010 0.00090 0.00082 0.00105 0.00123 0.00115 0.00138 -0.00086 -0.00099 -0.00088 -0.00122 -0.00135 -0.00123 0.00048 -0.00031 0.00081 0.00002 0.00009 0.00009 -0.00014 -0.00014 -0.00033 -0.00023 -0.00026 -0.00042 -0.00032 -0.00035 -0.00037 -0.00026 -0.00029 0.00033 0.00033 0.00035 0.00042 0.00042 0.00044 0.00039 0.00039 0.00041 -0.00024 -0.00023 -0.00037 -0.00029 -0.00028 -0.00042 -0.00014 -0.00013 -0.00027 0.00018 0.00036 0.00020 0.00002 0.00020 0.00004 0.00013 0.00031 0.00015 -0.00054 -0.00084 0.00023 -0.00008 -0.00043 -0.00035 -0.00012 -0.00003 0.00026 0.00015 -0.00003 -0.00014 0.00021 0.00021 0.00013 0.00013 0.00010 0.00007 0.00022 0.00018 -0.00014 0.00000 -0.00014 0.00000 -0.00002 -0.00016 0.00002 -0.00013 2.41158 2.43897 2.44185 2.80439 2.80203 2.62390 2.80748 2.92466 2.92531 2.09760 2.08949 2.92013 2.09241 2.09103 2.92070 2.09097 2.09353 2.08114 2.09917 2.10143 2.07852 2.86080 2.67091 2.68292 2.66546 2.06589 2.66802 2.06836 2.66661 2.66622 2.06815 2.06553 1.98490 2.07600 2.20936 2.16388 2.06004 2.05925 1.93515 1.90651 1.92722 1.90441 1.92474 1.86424 1.94223 1.91662 1.92817 1.90047 1.90217 1.87263 1.92937 1.93002 1.91645 1.90506 1.91037 1.87159 1.92050 1.87955 1.90242 1.95836 1.91864 1.88300 1.93587 1.88326 1.92232 1.90209 1.94709 1.87082 2.13340 2.06967 2.07958 2.14055 2.05444 2.08152 2.07595 2.12976 2.07697 2.10821 2.06523 2.10949 2.06906 2.07644 2.13768 2.10131 2.09259 2.08922 2.06127 2.08801 2.13385 -1.00826 3.13540 1.09693 2.29405 0.15452 -1.88394 1.01390 -1.06830 -3.10507 -2.30299 1.89799 -0.13877 0.11197 -2.99424 -2.84615 0.33083 -3.13993 0.00453 -0.00420 3.14026 -0.93923 1.16633 -3.05470 1.16009 -3.01753 -0.95538 -3.07789 -0.97233 1.08983 0.92931 3.04108 -1.18020 -1.17126 0.94051 3.00242 3.06940 -1.10200 0.95990 0.95771 3.05006 -1.13768 -1.15732 0.93503 3.03047 3.08831 -1.10252 0.99292 -0.95350 1.11736 -3.10351 -3.08004 -1.00918 1.05313 1.15962 -3.05270 -0.99039 -2.32554 0.69114 0.78196 -2.48455 3.03562 -0.07162 0.02080 -3.08643 -3.05425 0.06317 -0.03321 3.08422 -3.13639 0.00223 -0.02810 3.11052 0.02236 -3.13134 -3.09444 0.03504 3.12547 -0.00495 -0.01313 3.13963 0.00077 3.13088 -3.12874 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.004825 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.706321e-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 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 11 5 5 9 10 11 15 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 13 14 15 28 16 29 17 17 30 31 1.2761 1.2906 1.2922 1.484 1.4828 1.3885 1.4858 1.5477 1.548 1.11 1.1057 1.5453 1.1072 1.1065 1.5456 1.1065 1.1078 1.1013 1.1108 1.112 1.0999 1.5139 1.4134 1.4197 1.4105 1.0932 1.4118 1.0945 1.4111 1.4109 1.0944 1.093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 2 2 3 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 4 4 4 7 7 24 4 4 4 8 8 26 1 1 4 11 11 13 12 12 15 12 12 16 5 5 13 14 14 17 15 15 16 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 3 15 15 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 4 12 12 13 14 14 15 28 28 16 29 29 13 17 17 17 30 30 16 31 31 113.711 118.9554 126.5963 123.9873 118.0292 117.9827 110.886 109.2346 110.4156 109.1139 110.2759 106.8138 111.2756 109.8166 110.4687 108.8862 108.9965 107.2975 110.5411 110.573 109.8085 109.1585 109.4566 107.2357 110.0283 107.6953 108.9999 112.2033 109.9274 107.8971 110.9072 107.8988 110.1454 108.9825 111.5634 107.1954 122.2326 118.6022 119.1337 122.6414 117.717 119.2613 118.9361 122.0285 119.0069 120.7951 118.3273 120.863 118.5418 118.9646 122.4934 120.3955 119.8963 119.7045 118.0939 119.6369 122.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 2 2 3 3 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 4 4 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 5 5 13 13 14 14 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 24 25 7 24 25 8 26 27 8 26 27 1 12 1 12 13 17 13 17 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 13 14 13 14 15 28 15 28 16 29 16 29 5 17 5 17 17 30 17 30 16 31 16 31 15 31 15 -57.8202 179.5984 62.7896 131.3691 8.7877 -108.0211 58.1416 -61.1525 -177.8571 -131.8815 108.8244 -7.8803 6.3878 -171.5393 -163.119 18.954 -179.9095 0.2546 -0.2324 179.9317 -53.7948 66.8388 -175.0067 66.4926 -172.8738 -54.7193 -176.3288 -55.6953 62.4593 53.2264 174.2225 -67.6404 -67.1327 53.8634 172.0005 175.8416 -63.1624 54.9748 54.8865 174.7686 -65.163 -66.2929 53.5892 173.6576 176.9554 -63.1625 56.9059 -54.6417 63.9995 -177.8297 -176.4746 -57.8334 60.3374 66.4342 -174.9246 -56.7538 -133.2126 39.6476 44.7902 -142.3496 173.9532 -4.0833 1.1987 -176.8377 -175.0106 3.6111 -1.9008 176.7208 -179.7139 0.1159 -1.6173 178.2125 1.2754 -179.4165 -177.3111 1.997 179.0845 -0.2836 -0.7445 179.8873 0.0452 179.3956 -179.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.755035 0.000000 5.766833 2.163558 0.000000 2.283416 6.790071 5.673406 0.000000 5.707013 1.219620 1.220311 5.698603 0.000000 4.679747 7.943270 6.282152 2.927190 6.788932 0.000000 3.682880 8.238702 6.587040 2.501413 7.040531 1.534317 0.000000 4.387263 6.559923 5.058184 2.499449 5.453172 1.534891 2.532582 0.000000 2.759865 8.103861 6.766857 1.493209 6.959253 2.537537 1.536967 2.949604 0.000000 3.640097 6.427570 5.324441 1.487315 5.384530 2.531618 2.942922 1.538365 2.493950 0.000000 1.220316 6.063360 5.092632 1.400291 4.998703 4.020871 3.389855 3.429490 2.479060 2.536714 0.000000 2.381899 4.719649 4.126803 2.481422 3.761548 4.876142 4.600299 3.848761 3.845731 2.928348 1.505738 0.000000 3.303534 3.572327 2.732801 3.319273 2.487214 4.999851 4.946484 3.812824 4.600936 3.383331 2.511957 1.396578 0.000000 3.182352 4.947489 4.946779 3.367754 4.263462 6.000726 5.745442 4.933553 4.748718 3.748084 2.512048 1.402153 2.431171 0.000000 4.543347 2.313415 2.312540 4.584780 1.480447 6.203405 6.300837 4.874310 5.943525 4.438375 3.791646 2.407590 1.402898 2.783025 0.000000 4.461917 4.133158 4.723925 4.627836 3.766723 7.035402 6.945858 5.795259 6.063108 4.730348 3.800158 2.426328 2.813299 1.399291 2.413199 0.000000 5.026511 2.739054 3.574361 5.134439 2.490485 7.132378 7.192825 5.779343 6.579152 5.029768 4.308641 2.803967 2.447753 2.423734 1.403824 1.395863 0.000000 5.338833 8.733678 7.190551 3.371741 7.619546 1.107222 2.176453 2.176968 2.852910 2.843055 4.654662 5.531454 5.805172 6.502644 6.962810 7.556139 7.767938 0.000000 5.460613 8.229444 6.398662 3.924747 7.076783 1.106838 2.175647 2.175868 3.494362 3.490638 4.870738 5.650504 5.551122 6.861570 6.703137 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-0.02138 -0.10675 -0.03132 0.03521 -0.02537 -0.02223 0.02976 -0.05917 -0.06523 0.01438 0.02413 0.00349 -0.00479 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85924 0.97093 0.84404 1.30009 1.04257 1.06750 0.41981 0.34031 0.24335 1.13260 0.85893 0.98237 0.90712 0.93495 1.34890 1.06559 0.17758 0.42501 0.34751 1.13260 0.85893 0.98231 0.90510 1.24944 1.07350 1.02721 0.36436 0.26459 0.32429 1.15930 0.83099 0.83023 0.69640 0.94810 1.09728 1.00438 0.06139 0.34664 0.13262 1.15949 0.83051 0.90114 0.56182 0.98582 1.01672 0.98146 0.09702 0.17486 0.25967 1.17428 0.81428 0.72318 0.61692 0.87229 0.90602 0.88718 0.09880 0.18815 0.12211 1.17427 0.81427 0.72479 0.61031 0.92403 0.85372 0.89085 0.20262 0.04374 0.14714 1.17427 0.81426 0.72488 0.61241 0.88395 0.86598 0.91836 0.09990 0.08082 0.19517 1.17431 0.81424 0.73050 0.64238 0.77418 0.91724 0.94114 0.08838 0.11098 0.20842 1.17432 0.81423 0.73082 0.64954 0.95767 0.84366 0.83044 0.21436 0.07558 0.11216 1.17443 0.81391 0.78811 0.26391 0.90212 0.78981 0.84062 0.09924 0.16931 0.08009 1.17431 0.81383 0.75856 0.40643 0.91008 0.90932 0.80401 -0.08011 -0.19720 0.14616 1.17433 0.81390 0.75169 0.57251 0.90320 0.93273 0.79816 0.11937 0.21423 0.21362 1.17439 0.81397 0.75632 0.56565 0.91695 0.92142 0.77764 0.10053 0.17546 0.18697 1.17437 0.81390 0.76761 0.35693 0.90285 0.82111 0.86331 -0.12412 -0.05661 0.13884 1.17438 0.81410 0.75679 0.51467 0.91036 0.91774 0.79472 -0.00990 0.09243 0.21425 1.17436 0.81403 0.75437 0.57379 0.95027 0.89268 0.78192 0.16337 0.07991 0.19346 0.51380 0.28989 0.51466 0.25978 0.51201 0.26514 0.51300 0.27636 0.51308 0.27664 0.51356 0.27657 0.50264 0.23647 0.51238 0.27154 0.51114 0.27094 0.51171 0.25133 0.50590 0.20536 0.51381 0.22460 0.51540 0.23976 0.50630 0.20781 3.3584 -1.2465 3.8246 5.2402 -99.5686 -104.0907 -102.2473 16.9117 0.8058 -5.9061 2.4003 -2.1218 -0.2784 16.9117 0.8058 -5.9061 40.2655 -38.3016 -16.9023 -5.0597 -42.4695 2.6512 -22.1485 8.1962 13.7704 -2.0023 -4284.8228 -1308.1448 -499.0452 160.8826 16.1319 73.7362 -38.6858 65.8078 -27.0495 -975.2510 -758.7271 -310.3747 -29.0155 -7.2889 9.6855 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 0 220.13999999999993 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.072339 0.000000 6.198207 2.280334 0.000000 2.333703 6.672953 5.286347 0.000000 6.004815 1.290637 1.292153 5.450647 0.000000 5.048981 8.101162 6.142228 2.923934 6.837525 0.000000 4.073513 8.347902 6.487608 2.482087 7.059104 1.547686 0.000000 4.769801 6.677138 4.794361 2.494595 5.443102 1.548046 2.549529 0.000000 2.799194 8.060373 6.517288 1.483954 6.810602 2.553206 1.545287 2.963471 0.000000 3.709724 6.357199 4.875710 1.482766 5.158290 2.542492 2.942901 1.545568 2.484017 0.000000 1.276071 6.188338 5.176369 1.388463 5.056564 4.263889 3.623059 3.696976 2.474866 2.565383 0.000000 2.402018 4.813670 4.180743 2.503242 3.784997 5.147731 4.807079 4.166909 3.862503 3.040556 1.513852 0.000000 3.582310 3.648042 2.767735 3.090947 2.489895 5.110372 5.035518 3.893167 4.486227 3.179225 2.568581 1.413392 0.000000 2.902242 5.016726 5.009984 3.686144 4.275593 6.468109 6.074938 5.495389 4.947898 4.227283 2.511318 1.419748 2.444390 0.000000 4.728793 2.382351 2.383040 4.470370 1.485796 6.397315 6.422853 5.068120 5.888211 4.406433 3.841883 2.432310 1.410456 2.789902 0.000000 4.261115 4.186986 4.802724 4.908768 3.779811 7.522678 7.268021 6.376994 6.254140 5.213840 3.822121 2.461995 2.833785 1.411841 2.420119 0.000000 5.034495 2.777276 3.653320 5.243985 2.495864 7.507720 7.433586 6.211388 6.668680 5.304155 4.361472 2.852719 2.473635 2.449445 1.411077 1.410926 0.000000 5.485794 8.827649 6.968743 3.355710 7.589961 1.109994 2.181584 2.180333 2.844121 2.834812 4.742103 5.686594 5.798524 6.905614 7.072636 8.001515 8.090013 0.000000 5.968035 8.499343 6.393041 3.920781 7.251637 1.105720 2.193593 2.192126 3.513713 3.504743 5.201125 6.006030 5.785770 7.374562 7.007508 8.361384 8.215837 1.778975 0.000000 4.055669 7.919317 5.999901 2.772040 6.635043 2.187059 1.107246 2.849063 2.172920 3.371562 3.647776 4.698035 4.756654 6.015146 6.102034 7.128705 7.182054 3.096495 2.504508 0.000000 4.740468 9.441908 7.559356 3.431865 8.152400 2.194868 1.106517 3.512352 2.173814 3.936451 4.505456 5.798176 6.111717 7.004465 7.506226 8.251179 8.486791 2.491864 2.557154 1.782961 0.000000 5.739240 6.800931 4.952748 3.441531 5.651559 2.196496 3.512545 1.106490 3.952229 2.176141 4.601539 4.873360 4.460878 6.125528 5.451146 6.871814 6.593276 2.486609 2.561518 3.871070 4.358847 0.000000 4.807936 6.011817 3.969492 2.797240 4.758535 2.187711 2.856105 1.107834 3.402487 2.180996 3.739910 4.010544 3.447327 5.404498 4.561084 6.169641 5.831425 3.095385 2.498365 2.710570 3.873128 1.782706 0.000000 2.300263 8.399006 6.971786 2.099640 7.175872 3.523382 2.210659 3.954554 1.101306 3.409489 2.502388 3.996799 4.786344 4.932178 6.162246 6.287620 6.829150 3.866434 4.372146 2.500176 2.561470 4.990253 4.213455 0.000000 3.385642 8.768611 7.301745 2.123544 7.545633 2.843047 2.189063 3.374019 1.110842 2.757700 3.115768 4.470355 5.208419 5.405191 6.571278 6.734836 7.254661 2.684197 3.858181 3.093835 2.491806 4.173403 4.078952 1.788506 0.000000 4.184282 7.202680 5.848688 2.109210 6.064179 2.806332 3.325437 2.177972 2.727818 1.112042 3.187230 3.769602 4.111654 4.746653 5.258225 5.768599 6.003153 2.644088 3.826035 4.027802 4.128050 2.486521 3.093015 3.707844 2.531293 0.000000 3.950728 5.423126 4.160794 2.128797 4.289856 3.510899 3.951137 2.201858 3.429238 1.099909 2.694634 2.576746 2.500159 3.664482 3.536166 4.436705 4.399716 3.841341 4.361529 4.208851 4.987227 2.535810 2.518507 4.219593 3.739129 1.780348 0.000000 3.912761 3.955646 2.406910 2.921759 2.673574 4.362074 4.405369 3.144941 4.181754 2.852137 2.832236 2.198123 1.093228 3.450537 2.163322 3.925913 3.447882 5.165965 4.904206 4.034359 5.497349 3.736124 2.496755 4.599672 4.990514 3.915185 2.369561 0.000000 2.650836 6.090817 6.075550 3.904131 5.369050 6.806435 6.263263 6.015157 4.957323 4.640222 2.670876 2.165276 3.426001 1.094533 3.883655 2.185577 3.445173 7.139568 7.780924 6.302610 7.084204 6.699099 6.054252 4.794706 5.281658 4.986228 4.255856 4.347280 0.000000 4.943225 4.850579 5.775852 5.827995 4.664333 8.521812 8.225765 7.403122 7.118572 6.169415 4.685204 3.450589 3.928160 2.175165 3.416468 1.094418 2.172278 8.945673 9.394134 8.120193 9.173928 7.879298 7.243444 7.082450 7.524794 6.624213 5.401267 5.020231 2.519048 0.000000 6.101007 2.434066 3.976602 6.315253 2.693933 8.478239 8.468240 7.126918 7.748325 6.289857 5.453999 3.945301 3.452310 3.453353 2.170535 2.198180 1.093024 9.068059 9.139751 8.185009 9.532728 7.420930 6.702291 7.916609 8.331481 6.973023 5.332015 4.329077 4.368978 2.536889 0.000000 0.7528819 0.2898849 0.2237116 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= 196 196 197 197 197 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7679 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.08D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.314464075531 -799.346725410716 -0.032261335185 -796.863284504513 2.483440906203 -799.492144345143 -2.628859840630 -799.587900845145 -0.095756500002 -799.591969432212 -0.004068587068 -799.697983676887 -0.106014244675 -799.740047001192 -0.042063324305 -799.748758388028 -0.008711386836 -799.752399011367 -0.003640623339 -799.752503637609 -0.000104626242 -799.752515131430 -0.000011493822 -799.752379187032 0.000135944398 -799.752377404394 0.000001782638 -799.752379696256 -0.000002291862 -799.752379722744 -0.000000026488 -799.752379782999 -0.000000060255 -799.752379838844 -0.000000055845 -799.752379840110 -0.000000001266 -799.752379840164 -0.000000000054 -799.752379840190 -0.000000000026 -799.752379840 21 7.968350377335e+02 -4.261116989208e+03 1.467128764402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32129814e+00 -4.90429253e-01 1.50469753e+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 8 8 8 7 7 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 0.009057929 -0.032111999 -0.065133114 -0.093168370 -0.001533071 0.025250651 0.048647350 0.073846639 -0.038308911 -0.002438151 0.013349919 -0.001975636 0.036086327 -0.058850764 0.010626317 0.003816818 0.008154277 -0.000296753 0.002899689 0.001802587 -0.005561174 -0.002314819 0.004996471 0.003461539 0.002084556 -0.013643404 -0.002278296 -0.001820769 -0.007207460 0.007751603 0.000954204 0.020430728 0.056441755 0.010323619 0.001287967 -0.001101085 -0.002043567 0.011272413 -0.003619873 0.003736088 -0.009172308 0.001859826 0.005691989 -0.009691028 0.000600138 -0.003427510 -0.008749762 0.003859566 -0.014817899 0.006102188 0.002580200 0.000317890 -0.001706599 0.001550574 0.000108125 0.000130771 0.000130427 -0.001476544 -0.001242768 0.000848800 0.000863931 -0.001355203 0.000586031 -0.000071334 -0.000742950 0.001426430 -0.000704337 -0.001590010 -0.001255526 -0.004173210 0.004499038 0.007672607 -0.001036790 0.002260119 -0.000650011 -0.001098508 0.002572205 -0.002626549 0.004440820 -0.001356940 -0.003460081 -0.001747101 -0.000719989 0.001219879 0.000975662 -0.000556928 0.000062149 -0.001172307 -0.001550931 0.001144586 0.001506221 0.001076791 -0.000806071 0.093168370 0.019161616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.774702570081 -799.774724792424 -0.000022222343 -799.774724855815 -0.000000063391 -799.774724737227 0.000000118588 -799.774724907297 -0.000000170070 -799.774724995766 -0.000000088469 -799.774724996753 -0.000000000986 -799.774724996832 -0.000000000079 -799.774724996822 0.000000000010 -799.774724996840 -0.000000000017 -799.774724997 10 7.960140259538e+02 -4.226891931816e+03 1.450611016406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806678 -18.806476 -18.739737 -14.217158 -14.042789 -10.010348 -9.984275 -9.950822 -9.948990 -9.947355 -9.946832 -9.941482 -9.941167 -9.935765 -9.911602 -9.908004 -9.907340 -1.115637 -0.960313 -0.953277 -0.867142 -0.825954 -0.751458 -0.738056 -0.721244 -0.701887 -0.650898 -0.636732 -0.596349 -0.581450 -0.560022 -0.533544 -0.511300 -0.496965 -0.474631 -0.467919 -0.463579 -0.454798 -0.435656 -0.431232 -0.418890 -0.418763 -0.405198 -0.392599 -0.386658 -0.374028 -0.364199 -0.356530 -0.347321 -0.343022 -0.332262 -0.321880 -0.305640 -0.297453 -0.293631 -0.275620 -0.266736 -0.263307 -0.260738 -0.244625 -0.216195 -0.208002 -0.144444 -0.087353 -0.057959 -0.015350 0.044947 0.066124 0.078297 0.082403 0.086092 0.088005 0.102407 0.103734 0.109916 0.115698 0.123686 0.129430 0.138497 0.145145 0.150360 0.153123 0.160633 0.173198 0.175995 0.181563 0.186224 0.197073 0.198221 0.207340 0.212474 0.220481 0.224066 0.236974 0.241604 0.252716 0.257849 0.268661 0.278650 0.285034 0.289000 0.292220 0.304788 0.312953 0.315857 0.332601 0.336225 0.343315 0.349616 0.354347 0.361199 0.370829 0.382565 0.383719 0.388039 0.392845 0.404460 0.417383 0.435555 0.436318 0.441511 0.453473 0.468955 0.478442 0.483262 0.493167 0.507941 0.525831 0.526761 0.543301 0.546622 0.570807 0.579527 0.590679 0.608470 0.640321 0.647779 0.671191 0.679054 0.689852 0.704180 0.722887 0.743494 0.754776 0.798807 0.811598 0.816184 0.837252 0.863187 0.879050 0.885686 0.911503 0.916210 0.930454 0.948182 0.958407 0.979599 1.004602 1.007522 1.037504 1.048805 1.066915 1.077359 1.107483 1.130426 1.133320 1.151016 1.162097 1.188602 1.204449 1.229874 1.247534 1.317228 1.356815 1.368194 1.438601 1.444332 1.482813 1.543136 1.683621 1.737603 22.258674 22.463908 22.504182 22.524666 22.557888 22.575600 22.587811 22.627288 22.650850 22.654023 22.671444 22.750731 31.337654 31.497177 41.442137 41.547246 41.555405 29.116771 29.116888 29.117683 22.046835 22.046347 15.956640 15.954212 15.953677 15.958170 15.952762 15.954362 15.954539 15.955233 15.957913 15.957826 15.958527 15.957817 2.497685 2.819510 2.399695 2.033872 1.589343 1.813117 1.510291 1.599480 1.492976 1.993633 1.649331 1.506668 1.493622 1.577613 1.658869 1.850788 1.238190 1.705984 1.721788 1.642731 1.720372 1.367486 1.853508 1.245659 1.148526 1.240787 1.216379 1.300202 1.311011 1.463271 1.245613 1.432892 1.840451 1.415453 1.224695 1.320173 1.205151 1.340506 2.348315 1.390625 2.240731 1.509569 2.585794 2.066173 2.262283 2.443695 1.640475 1.758914 2.071947 2.393106 1.717634 1.431007 1.554051 1.378439 1.225211 1.373856 1.607602 1.451318 1.222525 1.046167 1.497224 1.602115 1.812113 1.539888 1.554806 1.683311 1.483836 2.237097 1.248110 1.470082 1.186436 1.551481 1.241774 1.816980 1.497116 1.552766 1.338100 1.565074 2.050985 1.350316 1.415812 1.330281 1.543992 1.562262 1.784994 1.447471 1.883548 1.726035 1.628268 1.723946 1.603090 1.477651 1.881588 1.736137 1.880829 1.879948 2.069682 1.594068 2.255352 2.202339 2.197749 2.327019 2.835678 2.199175 2.187193 2.049597 2.290968 2.256539 2.013125 2.208464 2.288676 2.341112 2.091888 2.699403 2.118500 2.034533 3.414070 2.141842 2.262570 2.071824 2.453969 2.532621 2.392125 2.263640 2.174394 2.231084 2.331846 2.481896 2.379590 2.381505 2.856884 2.637515 2.681070 2.735250 2.683316 2.954315 2.982301 2.992204 2.852031 2.984762 2.989435 2.962868 2.848757 2.837353 2.943395 2.787371 2.668385 2.703906 2.801488 2.697812 2.703048 2.813219 2.799484 2.710925 2.704132 2.784954 2.906655 3.825715 3.077790 2.927042 3.706807 4.791704 5.190967 5.358943 57.409308 57.415146 57.410461 57.408407 57.407790 57.404233 57.396687 57.391212 57.386287 57.372946 57.398350 57.383599 80.066719 80.073002 105.851764 105.838567 105.844425 7.960140259538D+02 PT4599.100S Sat Dec 9 23:50:59 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 O O O N N 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 -0.220268 -0.180561 -0.182339 -0.107338 0.031482 -0.403211 -0.385741 -0.369997 -0.401780 -0.402771 0.078449 0.354613 -0.493747 -0.389315 0.341815 -0.179542 -0.378152 0.196317 0.225559 0.222849 0.210641 0.210278 0.209869 0.260896 0.216077 0.217918 0.236951 0.288742 0.261590 0.244834 0.285881 0.00000 -10.01035 -9.98428 -9.95082 -9.94899 -9.94736 -9.94683 -9.94148 -9.94117 -9.93576 -9.91160 -9.90800 -9.90734 -1.11564 -0.96031 -0.95328 -0.86714 -0.82595 -0.75146 -0.73806 -0.72124 -0.70189 -0.65090 -0.63673 -0.59635 -0.58145 -0.56002 -0.53354 -0.51130 -0.49697 -0.47463 -0.46792 -0.46358 -0.45480 -0.43566 -0.43123 -0.41889 -0.41876 -0.40520 -0.39260 -0.38666 -0.37403 -0.36420 -0.35653 -0.34732 -0.34302 -0.33226 -0.32188 -0.30564 -0.29745 -0.29363 -0.27562 -0.26674 -0.26331 -0.26074 -0.24462 -0.21620 -0.20800 -0.14444 -0.08735 -0.05796 -0.01535 0.04495 0.06612 0.07830 0.08240 0.08609 0.08800 0.10241 0.10373 0.10992 0.11570 0.12369 0.12943 0.13850 0.14515 0.15036 0.15312 0.16063 0.17320 0.17600 0.18156 0.18622 0.19707 0.19822 0.20734 0.21247 0.22048 0.22407 0.23697 0.24160 0.25272 0.25785 0.26866 0.27865 0.28503 0.28900 0.29222 0.30479 0.31295 0.31586 0.33260 0.33623 0.34332 0.34962 0.35435 0.36120 0.37083 0.38257 0.38372 0.38804 0.39285 0.40446 0.41738 0.43556 0.43632 0.44151 0.45347 0.46895 0.47844 0.48326 0.49317 0.50794 0.52583 0.52676 0.54330 0.54662 0.57081 0.57953 0.59068 0.60847 0.64032 0.64778 0.67119 0.67905 0.68985 0.70418 0.72289 0.74349 0.75478 0.79881 0.81160 0.81618 0.83725 0.86319 0.87905 0.88569 0.91150 0.91621 0.93045 0.94818 0.95841 0.97960 1.00460 1.00752 1.03750 1.04880 1.06691 1.07736 1.10748 1.13043 1.13332 1.15102 1.16210 1.18860 1.20445 1.22987 1.24753 1.31723 1.35682 1.36819 1.43860 1.44433 1.48281 1.54314 1.68362 1.73760 22.25867 22.46391 22.50418 22.52467 22.55789 22.57560 22.58781 22.62729 22.65085 22.65402 22.67144 22.75073 31.33765 31.49718 41.44214 41.54725 41.55541 1 2 3 4 5 6 7 8 9 10 11 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85918 0.97164 0.87315 1.29125 1.03780 1.04257 0.43717 0.29671 0.33623 1.13277 0.85882 0.99170 0.93110 0.87660 1.36708 1.04125 0.18649 0.45021 0.36706 1.13276 0.85883 0.99122 0.92983 1.19984 1.05375 1.03246 0.36369 0.28379 0.36295 1.15922 0.83107 0.82146 0.69904 0.96989 1.05599 1.04438 0.08900 0.23736 0.21569 1.15967 0.83046 0.89501 0.65022 0.95468 0.99336 0.95813 0.07798 0.15925 0.30063 1.17430 0.81428 0.72324 0.62277 0.86701 0.90242 0.88558 0.10482 0.18474 0.12682 1.17429 0.81427 0.72447 0.61901 0.92177 0.85010 0.88849 0.18552 0.04959 0.14796 1.17429 0.81426 0.72456 0.61837 0.87761 0.86432 0.91815 0.09954 0.08566 0.19673 1.17430 0.81422 0.73190 0.64055 0.76934 0.92766 0.94222 0.06826 0.10359 0.21814 1.17431 0.81422 0.73155 0.65602 0.96515 0.84273 0.82796 0.21635 0.07448 0.11218 1.17449 0.81401 0.78601 0.26604 0.89122 0.81662 0.79277 0.09108 0.09873 0.13539 1.17437 0.81390 0.75645 0.44921 0.90237 0.91804 0.77940 -0.07217 -0.23994 0.20859 1.17435 0.81389 0.75218 0.58543 0.91262 0.95186 0.75782 0.10809 0.19254 0.21855 1.17443 0.81397 0.75884 0.58292 0.92042 0.94714 0.72654 0.07341 0.17650 0.20022 1.17440 0.81394 0.76702 0.36756 0.91846 0.80636 0.84874 -0.17024 -0.09875 0.20461 1.17440 0.81412 0.75594 0.53417 0.91862 0.93083 0.76006 -0.00376 0.06761 0.23575 1.17439 0.81404 0.75699 0.57280 0.96124 0.90455 0.74406 0.16034 0.06866 0.20572 0.51276 0.29350 0.51456 0.25747 0.51199 0.27430 0.51277 0.27961 0.51259 0.27788 0.51230 0.27688 0.50795 0.22234 0.51250 0.27740 0.51255 0.26071 0.51653 0.23281 0.50715 0.18985 0.51012 0.21329 0.51347 0.24268 0.50633 0.20376 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 O O O N N 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 -0.278229 -0.203077 -0.209133 -0.123090 0.020604 -0.405993 -0.375461 -0.373479 -0.390187 -0.414969 0.133630 0.309784 -0.467328 -0.374385 0.367916 -0.187751 -0.362798 0.193742 0.227964 0.213706 0.207622 0.209536 0.210820 0.269707 0.210093 0.226741 0.250660 0.302999 0.276591 0.243856 0.289908 0.00000 1.24535067e+00 -3.46019035e-01 1.07494641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1654 -0.8795 2.7322 4.2730 -97.9240 -108.2729 -99.9886 21.0620 2.1426 -5.5316 4.1378 -6.2111 2.0733 21.0620 2.1426 -5.5316 31.5960 -20.7239 -45.9378 -15.7956 -41.4177 -9.6659 -14.1553 10.9941 3.8565 -0.5661 -4353.2639 -1595.9674 -347.3927 114.8592 64.5801 51.5935 -94.2873 87.8286 -45.4966 -1034.9961 -763.8350 -332.3681 -48.2972 26.3624 -34.7159 0 -799.774725 2.972E-9 3.314E-5 3.0763884,-4.6178058,1.5414174,15.6590718,1.5929757,-4.1125829 C01 [X(C12H14N2O3)] 1.2453507 -0.346019 1.0749464 @ -0.000007141 -0.000118261 -0.000034765 0.000004860 0.000017495 0.000011012 -0.000004648 0.000015125 0.000010665 0.000045137 0.000017795 0.000054224 0.000028793 -0.000083877 -0.000032483 -0.000010388 0.000021542 -0.000032107 -0.000020670 -0.000006155 0.000039894 0.000036330 -0.000010394 0.000003798 0.000033653 0.000014426 -0.000041821 -0.000007681 -0.000000999 -0.000014117 -0.000031871 0.000138958 0.000006296 -0.000022879 -0.000028821 0.000021008 0.000028209 -0.000053491 0.000004703 0.000030670 -0.000012804 -0.000000668 -0.000087957 0.000145617 -0.000009544 -0.000030668 0.000013313 0.000003930 0.000047151 -0.000040188 0.000016097 0.000006038 -0.000002383 0.000000983 0.000005097 -0.000006225 0.000002181 0.000001772 0.000000637 -0.000010384 0.000000811 -0.000019213 -0.000013241 -0.000012604 -0.000002946 -0.000002006 0.000000153 0.000003152 -0.000009741 -0.000007647 -0.000004910 0.000013382 -0.000003685 -0.000012801 -0.000011313 -0.000012112 0.000010052 0.000004018 0.000007027 0.000001671 -0.000002375 -0.000002991 -0.000000805 0.000008456 -0.000005833 -0.000000806 0.000001840 -0.000002399 0.000005668 0.000010255 -0.000004525 -0.000000373 0.000001822 220.13999999999993 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000225459 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7437.inp" -scrdir="/scratch/" chk=000225459-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 000225459 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000053 0.039378 0.011375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.227718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.4921657288 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.072339 0.000000 6.198208 2.280334 0.000000 2.333703 6.672953 5.286348 0.000000 6.004815 1.290637 1.292154 5.450647 0.000000 5.048981 8.101162 6.142228 2.923934 6.837525 0.000000 4.073513 8.347901 6.487607 2.482086 7.059103 1.547686 0.000000 4.769801 6.677137 4.794361 2.494594 5.443102 1.548046 2.549528 0.000000 2.799194 8.060372 6.517288 1.483953 6.810601 2.553206 1.545287 2.963471 0.000000 3.709724 6.357198 4.875710 1.482766 5.158290 2.542493 2.942901 1.545569 2.484018 0.000000 1.276070 6.188338 5.176370 1.388464 5.056564 4.263890 3.623059 3.696976 2.474866 2.565383 0.000000 2.402018 4.813669 4.180742 2.503242 3.784997 5.147731 4.807079 4.166908 3.862503 3.040555 1.513852 0.000000 3.582311 3.648042 2.767735 3.090947 2.489895 5.110372 5.035517 3.893167 4.486227 3.179224 2.568581 1.413392 0.000000 2.902243 5.016726 5.009984 3.686145 4.275593 6.468110 6.074938 5.495390 4.947899 4.227283 2.511318 1.419749 2.444390 0.000000 4.728794 2.382350 2.383040 4.470370 1.485795 6.397316 6.422853 5.068120 5.888211 4.406433 3.841884 2.432310 1.410456 2.789903 0.000000 4.261115 4.186985 4.802724 4.908768 3.779810 7.522678 7.268020 6.376993 6.254140 5.213840 3.822120 2.461995 2.833785 1.411841 2.420119 0.000000 5.034496 2.777275 3.653320 5.243986 2.495863 7.507721 7.433586 6.211388 6.668681 5.304155 4.361472 2.852720 2.473636 2.449445 1.411078 1.410926 0.000000 5.485794 8.827649 6.968743 3.355710 7.589961 1.109994 2.181584 2.180333 2.844121 2.834813 4.742104 5.686594 5.798524 6.905615 7.072636 8.001514 8.090013 0.000000 5.968035 8.499343 6.393041 3.920781 7.251638 1.105720 2.193593 2.192126 3.513713 3.504744 5.201125 6.006030 5.785770 7.374562 7.007508 8.361383 8.215837 1.778974 0.000000 4.055669 7.919316 5.999901 2.772040 6.635042 2.187059 1.107246 2.849063 2.172919 3.371562 3.647775 4.698034 4.756653 6.015146 6.102034 7.128704 7.182054 3.096495 2.504508 0.000000 4.740468 9.441908 7.559355 3.431865 8.152399 2.194868 1.106517 3.512352 2.173814 3.936451 4.505456 5.798175 6.111716 7.004465 7.506226 8.251179 8.486791 2.491864 2.557153 1.782961 0.000000 5.739240 6.800930 4.952748 3.441530 5.651559 2.196496 3.512545 1.106490 3.952228 2.176141 4.601538 4.873359 4.460877 6.125528 5.451145 6.871813 6.593276 2.486610 2.561518 3.871069 4.358846 0.000000 4.807936 6.011817 3.969493 2.797240 4.758535 2.187710 2.856104 1.107834 3.402486 2.180997 3.739910 4.010544 3.447326 5.404498 4.561084 6.169641 5.831426 3.095385 2.498365 2.710570 3.873127 1.782706 0.000000 2.300263 8.399006 6.971786 2.099640 7.175872 3.523381 2.210659 3.954554 1.101306 3.409490 2.502388 3.996799 4.786345 4.932178 6.162246 6.287620 6.829150 3.866434 4.372146 2.500176 2.561470 4.990253 4.213455 0.000000 3.385642 8.768610 7.301745 2.123543 7.545633 2.843047 2.189063 3.374019 1.110842 2.757700 3.115769 4.470355 5.208419 5.405192 6.571279 6.734836 7.254662 2.684197 3.858181 3.093835 2.491806 4.173403 4.078952 1.788506 0.000000 4.184281 7.202680 5.848689 2.109209 6.064179 2.806332 3.325436 2.177972 2.727817 1.112042 3.187230 3.769601 4.111654 4.746653 5.258226 5.768599 6.003154 2.644088 3.826035 4.027802 4.128050 2.486521 3.093016 3.707843 2.531292 0.000000 3.950727 5.423125 4.160794 2.128796 4.289856 3.510899 3.951137 2.201857 3.429237 1.099908 2.694634 2.576745 2.500159 3.664483 3.536166 4.436705 4.399717 3.841341 4.361529 4.208850 4.987227 2.535809 2.518507 4.219592 3.739128 1.780349 0.000000 3.912761 3.955646 2.406910 2.921760 2.673574 4.362074 4.405368 3.144941 4.181754 2.852137 2.832237 2.198123 1.093228 3.450538 2.163322 3.925912 3.447882 5.165966 4.904207 4.034359 5.497349 3.736123 2.496756 4.599673 4.990514 3.915186 2.369561 0.000000 2.650836 6.090816 6.075550 3.904132 5.369050 6.806435 6.263262 6.015157 4.957323 4.640222 2.670876 2.165276 3.426001 1.094533 3.883655 2.185576 3.445173 7.139568 7.780925 6.302610 7.084204 6.699099 6.054252 4.794707 5.281659 4.986227 4.255856 4.347280 0.000000 4.943225 4.850579 5.775852 5.827995 4.664333 8.521812 8.225765 7.403122 7.118572 6.169415 4.685204 3.450589 3.928161 2.175165 3.416468 1.094418 2.172278 8.945673 9.394134 8.120192 9.173928 7.879297 7.243445 7.082450 7.524795 6.624213 5.401268 5.020231 2.519048 0.000000 6.101007 2.434065 3.976602 6.315254 2.693932 8.478239 8.468240 7.126918 7.748325 6.289857 5.454000 3.945301 3.452310 3.453353 2.170535 2.198181 1.093024 9.068060 9.139752 8.185008 9.532728 7.420929 6.702292 7.916610 8.331482 6.973024 5.332015 4.329077 4.368978 2.536889 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:6,7,8,16,14,17,9,10,13,12,15,11,4,5,1,2,3/E:(2,3)(7,8)(16,17)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s4s7;s4s8;s1s4;s11;s12;s12;s5s13;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7528819 0.2898849 0.2237116 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= 8515 NPrTT= 43764 LenC2= 7679 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.08D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.315578574006 -799.349335149165 -0.033756575159 -797.074566301327 2.274768847838 -799.489615997729 -2.415049696402 -799.559041883875 -0.069425886146 -799.630861602977 -0.071819719102 -799.633469387535 -0.002607784559 -799.731832266589 -0.098362879054 -799.763547700447 -0.031715433857 -799.773444379570 -0.009896679124 -799.774552569280 -0.001108189710 -799.774611337461 -0.000058768181 -799.774614395558 -0.000003058097 -799.774719975188 -0.000105579630 -799.774674660798 0.000045314390 -799.774721952761 -0.000047291963 -799.774724528686 -0.000002575925 -799.774724926642 -0.000000397956 -799.774725028308 -0.000000101666 -799.774725042419 -0.000000014111 -799.774725043411 -0.000000000992 -799.774725043528 -0.000000000117 -799.774725043500 0.000000000028 -799.774725043 23 7.960141264815e+02 -4.226892239665e+03 1.450611222411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 4.53D+02 1.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 7.57D+02 1.01D+01. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 1.26D+00 9.88D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 9.99D-04 4.12D-03. 61 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 1.66D-07 4.30D-05. 10 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 2.32D-11 9.56D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 8.99D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.559 1.042 170.969 6.798 4.603 92.734 392.223 3.864 372.379 25.315 12.285 164.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1992.700S Sat Dec 9 23:59:30 2017 -18.80667 -18.80648 -18.73973 -14.21716 -14.04278 -10.01034 -9.98427 -9.95082 -9.94899 -9.94734 -9.94683 -9.94148 -9.94116 -9.93577 -9.91161 -9.90801 -9.90734 -1.11563 -0.96031 -0.95327 -0.86714 -0.82594 -0.75146 -0.73806 -0.72124 -0.70189 -0.65090 -0.63673 -0.59635 -0.58145 -0.56002 -0.53354 -0.51129 -0.49697 -0.47463 -0.46792 -0.46357 -0.45480 -0.43566 -0.43123 -0.41889 -0.41876 -0.40520 -0.39260 -0.38666 -0.37403 -0.36420 -0.35653 -0.34732 -0.34302 -0.33226 -0.32188 -0.30564 -0.29745 -0.29363 -0.27562 -0.26674 -0.26331 -0.26074 -0.24462 -0.21619 -0.20800 -0.14444 -0.08736 -0.05796 -0.01534 0.04495 0.06613 0.07829 0.08241 0.08609 0.08801 0.10241 0.10374 0.10992 0.11571 0.12370 0.12943 0.13849 0.14515 0.15036 0.15312 0.16063 0.17319 0.17600 0.18156 0.18622 0.19706 0.19822 0.20731 0.21249 0.22051 0.22407 0.23697 0.24158 0.25273 0.25787 0.26866 0.27868 0.28504 0.28902 0.29223 0.30480 0.31296 0.31587 0.33262 0.33624 0.34334 0.34963 0.35437 0.36126 0.37083 0.38261 0.38373 0.38805 0.39284 0.40447 0.41737 0.43556 0.43632 0.44151 0.45346 0.46896 0.47846 0.48326 0.49319 0.50796 0.52582 0.52677 0.54331 0.54663 0.57083 0.57952 0.59068 0.60849 0.64032 0.64776 0.67119 0.67905 0.68984 0.70418 0.72289 0.74350 0.75475 0.79878 0.81160 0.81619 0.83726 0.86319 0.87904 0.88568 0.91151 0.91621 0.93045 0.94817 0.95839 0.97959 1.00459 1.00749 1.03750 1.04877 1.06690 1.07735 1.10748 1.13042 1.13332 1.15101 1.16210 1.18860 1.20444 1.22988 1.24754 1.31724 1.35682 1.36821 1.43860 1.44432 1.48283 1.54314 1.68363 1.73761 22.25868 22.46390 22.50419 22.52467 22.55789 22.57560 22.58781 22.62729 22.65084 22.65402 22.67145 22.75074 31.33765 31.49719 41.44214 41.54725 41.55541 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 O O O N N 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 -0.278257 -0.203094 -0.209143 -0.123228 0.020607 -0.405855 -0.375555 -0.373581 -0.390050 -0.415019 0.133725 0.309828 -0.467236 -0.374421 0.367934 -0.187759 -0.362802 0.193703 0.227954 0.213714 0.207629 0.209552 0.210826 0.269682 0.210073 0.226765 0.250707 0.302981 0.276578 0.243850 0.289891 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 O O O N N C C C C C C C C C C C C -0.278257 -0.203094 -0.209143 -0.123228 0.020607 0.015802 0.045788 0.046797 0.089705 0.062453 0.133725 0.309828 -0.164256 -0.097842 0.367934 0.056092 -0.072911 0.00000 -1.18726078e+00 2.98410205e-01 1.15215895e+00 2.05559461e+02 1.04170948e+00 1.70969343e+02 6.79766685e+00 4.60306461e+00 9.27342762e+01 -3.9233 -0.0010 -0.0010 -0.0009 5.3410 10.5472 38.0636 46.6935 52.8332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7384 46.6782 52.8246 73.6030 88.8537 151.5897 173.2988 186.5467 253.3232 276.5613 286.4522 315.2261 341.7738 390.3108 403.3306 422.8536 435.9699 451.0046 501.6964 513.0060 569.6703 627.3760 653.7679 660.4564 698.1327 715.4992 733.5659 799.8959 804.7968 827.5815 833.2576 851.2349 886.8943 922.4600 942.8676 951.4221 961.7556 989.5066 1001.2411 1003.8145 1039.0782 1079.9846 1087.7272 1089.5233 1112.8576 1122.4933 1155.6156 1165.8057 1176.5735 1213.0470 1229.6423 1254.1344 1262.0785 1271.5951 1287.4638 1327.6457 1340.8170 1347.7942 1347.8816 1357.5584 1370.3126 1390.9074 1413.2408 1427.5913 1454.0471 1463.4003 1469.6365 1474.3673 1477.1697 1485.0744 1549.9137 1585.5346 1612.4843 2947.2156 2960.5198 2972.3747 2985.9870 2990.9527 3042.4468 3049.2600 3058.2123 3092.2374 3097.0755 3152.3393 3170.6569 3175.2602 3187.6750 5.7138 4.3151 8.3512 4.8751 4.4138 7.1922 4.2898 3.1575 2.6707 3.4551 4.9352 2.8028 7.0650 5.8588 2.1204 2.9580 3.3107 3.2008 7.9923 2.3309 3.7626 4.4130 5.9325 5.8689 2.3568 7.3349 6.2685 4.0078 1.6599 1.6114 2.9009 1.4977 2.9171 2.8480 1.4684 1.3753 1.3801 6.0392 2.4899 1.3852 2.0549 1.5981 1.8259 1.4967 2.0767 2.5602 1.2530 2.1408 1.2534 5.5730 2.5766 1.3954 1.6878 1.1913 1.3386 1.2676 1.3627 1.5117 1.4478 1.3616 9.6443 6.7638 3.0806 3.1679 1.0956 1.0885 1.1294 1.8241 1.2820 1.1486 7.7232 6.8477 7.0768 1.0717 1.0697 1.0645 1.0614 1.0612 1.0959 1.1021 1.1031 1.0932 1.0909 1.0880 1.0941 1.0920 1.0972 0.0048 0.0055 0.0137 0.0156 0.0205 0.0974 0.0759 0.0647 0.1010 0.1557 0.2386 0.1641 0.4862 0.5259 0.2032 0.3116 0.3708 0.3836 1.1852 0.3614 0.7194 1.0234 1.4939 1.5083 0.6768 2.2124 1.9874 1.5108 0.6335 0.6503 1.1867 0.6394 1.3519 1.4279 0.7691 0.7335 0.7521 3.4839 1.4706 0.8224 1.3072 1.0982 1.2728 1.0468 1.5153 1.9006 0.9859 1.7143 1.0223 4.8316 2.2954 1.2931 1.5840 1.1349 1.3073 1.3164 1.4434 1.6180 1.5498 1.4785 10.6699 7.7097 3.6251 3.8040 1.3647 1.3734 1.4371 2.3363 1.6482 1.4925 10.9310 10.1425 10.8413 5.4847 5.5238 5.5412 5.5760 5.5934 5.9767 6.0378 6.0788 6.1586 6.1648 6.3699 6.4807 6.4868 6.5690 3.5278 0.9888 0.6443 2.7544 2.2459 2.4356 0.6499 3.6870 0.5991 0.7517 1.0297 0.3865 11.8509 1.9746 1.6892 3.1978 1.6989 3.7538 0.7217 6.1698 1.6035 8.6761 10.3244 4.5657 49.8263 15.4253 4.5676 5.6637 1.7517 30.9875 3.7817 14.5544 7.8863 3.8091 10.3805 6.4034 17.1355 0.7210 39.0932 1.9428 3.8948 34.4699 19.0819 8.7283 20.0380 3.9957 0.4804 3.7901 18.5435 248.5901 35.0006 44.0364 85.1441 15.6509 5.9956 1.3652 0.9346 7.8683 5.0444 6.7175 103.5179 12.7700 157.1072 8.6477 8.3635 13.3746 17.4891 3.8636 10.6064 13.2392 233.3944 39.0130 3.5325 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