Gaussian 09 GINC-KIMIK2080 CBGUSER 000266828 EM64L-G09RevD.01 3-Mar-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 290.1668999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19659.inp" -scrdir="/scratch/" chk=000266828.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 000266828 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 15 7 7 8 8 9 10 15 11 14 11 12 17 18 13 16 23 14 24 16 21 25 19 26 20 27 22 28 22 29 30 31 32 33 1.2071 1.2119 1.2163 1.2176 1.2169 1.4424 1.4535 1.4428 1.4901 1.4836 1.4139 1.4084 1.4056 1.4051 1.3991 1.3908 1.0952 1.3996 1.1021 1.4067 1.494 1.0993 1.3973 1.0866 1.396 1.0927 1.3977 1.0901 1.399 1.0908 1.1044 1.1073 1.0964 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 2 2 3 4 4 5 6 6 11 6 6 17 7 7 9 9 9 16 11 11 14 8 8 13 1 1 6 12 12 14 10 10 19 10 10 20 17 17 22 18 18 22 15 15 15 30 30 31 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 10 15 15 3 11 11 5 14 14 11 12 12 17 18 18 9 13 13 16 23 23 14 24 24 13 16 16 6 21 21 14 25 25 19 26 26 20 27 27 22 28 28 22 29 29 30 31 32 31 32 32 20 33 33 116.4979 120.8692 122.6161 126.4375 116.9844 116.5458 125.7792 117.0301 117.1904 121.2705 119.4397 119.2837 119.6294 119.6134 120.7524 121.4913 117.8215 120.6842 120.4174 119.3339 120.2422 118.8184 120.9788 120.2027 119.3831 119.3405 121.2764 119.2383 125.4396 115.3163 119.4621 120.9604 119.576 119.1173 121.4165 119.464 119.1569 120.73 120.1005 120.5792 119.4836 119.9371 120.5863 119.4259 119.9876 109.997 110.8809 113.9915 106.3582 107.0389 108.2243 119.8057 120.1319 120.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 9 9 15 15 9 9 10 10 2 2 3 3 4 4 5 5 6 6 12 12 6 6 11 11 6 6 18 18 6 6 17 17 7 7 9 9 9 9 23 23 11 11 24 24 8 8 13 13 1 1 1 6 6 6 10 10 26 26 10 10 27 27 17 17 28 28 18 18 29 29 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 11 12 11 12 17 18 17 18 1 21 1 21 9 13 9 13 13 16 13 16 7 13 7 13 16 23 16 23 19 26 19 26 20 27 20 27 14 24 14 24 14 25 14 25 8 16 8 16 12 25 12 25 30 31 32 30 31 32 22 28 22 28 22 29 22 29 20 33 20 33 19 33 19 33 -82.9625 96.1392 95.5827 -85.3155 -34.3974 144.812 147.0851 -33.7055 173.4118 -7.4184 -8.1339 171.0359 127.294 -53.3417 -54.6365 124.7278 178.7249 -1.2307 -1.4612 178.5832 -4.4377 176.2161 176.4592 -2.8871 -177.6381 1.4385 1.4816 -179.4418 178.847 -1.7037 -0.3532 179.0961 -179.2138 2.0743 -0.0134 -178.7254 -176.8733 3.0195 2.4963 -177.6108 0.2573 179.8053 -178.8108 0.7372 179.3227 -0.7226 -0.571 179.3837 179.3039 -0.2504 -0.6508 179.7949 -3.3765 113.985 -123.5929 177.5127 -65.1258 57.2963 0.3261 -179.8216 -179.1341 0.7182 0.4132 -179.7248 179.1334 -1.0046 0.0663 179.9654 -179.7854 0.1137 -0.442 179.6588 179.6968 -0.2025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 11935 NPrTT= 62623 LenC2= 10497 LenP2D= 34191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.58D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00409 0.00586 0.00840 0.01011 0.01225 0.01508 0.01640 0.01767 0.01817 0.01997 0.02041 0.02045 0.02083 0.02091 0.02099 0.02103 0.02107 0.02121 0.02123 0.02125 0.02131 0.02164 0.02323 0.02538 0.03598 0.07087 0.07442 0.09355 0.09729 0.15071 0.15695 0.15849 0.15863 0.15980 0.15999 0.16000 0.16004 0.16013 0.16060 0.16298 0.19182 0.21795 0.21988 0.22223 0.22596 0.23608 0.24264 0.24704 0.24942 0.24993 0.25005 0.25094 0.25201 0.25750 0.26655 0.27942 0.31935 0.32669 0.32879 0.33163 0.33433 0.33642 0.33759 0.34045 0.34217 0.34465 0.34716 0.34790 0.34970 0.35162 0.35361 0.37068 0.37858 0.40358 0.41406 0.41494 0.42166 0.42881 0.43996 0.44544 0.45332 0.45470 0.45932 0.46399 0.47130 0.47514 0.50176 0.68568 0.92790 0.96770 0.97161 0.99517 RFO step: Lambda=-7.00193442D-08. 1 2 0.00056378 0.00000016 0.00000020 0.00000017 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 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 2.37662 2.43591 2.43478 2.44051 2.43774 2.69861 2.74784 2.70392 2.81096 2.80203 2.70143 2.68585 2.67722 2.67586 2.65602 2.65256 2.06766 2.65777 2.06584 2.67084 2.88011 2.06538 2.66733 2.07025 2.66428 2.06242 2.67089 2.06959 2.67338 2.06925 2.07919 2.08474 2.08682 2.06944 2.05000 2.12326 2.10962 2.17535 2.04841 2.05874 2.17435 2.05140 2.05744 2.14734 2.08602 2.04822 2.07423 2.10884 2.10002 2.12663 2.02638 2.12910 2.12549 2.06117 2.09550 2.06558 2.10822 2.10923 2.07567 2.08203 2.12547 2.10792 2.13246 2.04193 2.07166 2.12615 2.08489 2.09116 2.09676 2.09515 2.08331 2.09706 2.10282 2.09716 2.08731 2.09866 2.10611 2.08223 2.09477 1.87254 1.95766 1.95180 1.91128 1.88079 1.88812 2.08851 2.09722 2.09745 -1.00081 2.07826 2.11424 -1.08987 -0.74599 2.38103 2.42193 -0.73424 2.99464 -0.19082 -0.17439 2.92333 2.63428 -0.55621 -0.54528 2.54741 -3.13936 0.00583 0.00108 -3.13691 -0.14896 3.04441 3.05388 -0.03593 -3.08014 0.01253 0.00245 3.09512 3.12481 -0.03310 -0.00228 3.12299 -3.13622 0.00366 -0.00942 3.13046 -3.05055 0.07258 0.04207 -3.11798 0.02320 3.13099 -3.06853 0.03926 3.13039 -0.01490 0.00727 -3.13802 3.12083 0.01223 -0.01706 -3.12566 0.30474 2.40429 -1.75404 -2.79232 -0.69277 1.43209 0.00986 3.14045 -3.11543 0.01516 0.01368 -3.14145 -3.12619 0.00186 -0.00567 3.13663 -3.13619 0.00611 -0.00621 3.13468 -3.13415 0.00674 0.00010 -0.00007 0.00005 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00006 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00011 -0.00002 0.00010 -0.00004 0.00000 0.00000 0.00000 -0.00021 -0.00045 -0.00020 -0.00044 -0.00007 -0.00010 -0.00008 -0.00011 0.00011 0.00006 0.00012 0.00007 0.00022 0.00027 0.00025 0.00029 0.00002 0.00010 0.00003 0.00010 -0.00008 -0.00012 0.00016 0.00011 0.00013 0.00005 -0.00010 -0.00017 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00011 -0.00006 -0.00006 -0.00001 0.00003 0.00000 0.00011 0.00008 0.00007 -0.00001 0.00001 -0.00006 -0.00005 -0.00002 0.00002 0.00005 -0.00139 -0.00150 -0.00158 -0.00134 -0.00144 -0.00153 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00010 -0.00008 0.00005 0.00000 0.00006 0.00001 0.00002 -0.00007 0.00011 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00018 0.00021 -0.00004 0.00005 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00004 0.00010 -0.00006 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00018 0.00019 -0.00005 -0.00003 0.00009 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00005 0.00007 -0.00017 -0.00004 0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00009 0.00009 -0.00017 0.00001 -0.00034 -0.00030 -0.00026 -0.00022 0.00051 0.00055 0.00042 0.00046 0.00036 0.00049 0.00043 0.00056 -0.00005 -0.00025 0.00015 -0.00005 0.00017 0.00003 0.00000 -0.00014 -0.00011 0.00028 0.00006 0.00045 0.00012 0.00021 0.00008 0.00017 -0.00011 -0.00001 -0.00007 0.00003 -0.00001 -0.00010 0.00013 0.00003 0.00003 0.00020 -0.00037 -0.00020 -0.00024 -0.00003 -0.00014 0.00006 0.00016 0.00000 -0.00004 -0.00020 0.00080 0.00083 0.00083 0.00075 0.00078 0.00078 -0.00002 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0.00068 0.00085 -0.00002 -0.00015 0.00017 0.00005 0.00009 -0.00009 0.00016 -0.00003 0.00002 0.00033 -0.00004 0.00027 0.00009 0.00020 0.00009 0.00019 -0.00009 0.00002 -0.00009 0.00003 -0.00011 -0.00016 0.00007 0.00002 0.00007 0.00020 -0.00025 -0.00012 -0.00017 -0.00004 -0.00013 0.00001 0.00011 -0.00002 -0.00002 -0.00015 -0.00059 -0.00067 -0.00075 -0.00059 -0.00066 -0.00075 -0.00001 -0.00003 -0.00012 -0.00013 0.00001 0.00010 -0.00010 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00006 0.00003 -0.00003 -0.00006 2.37676 2.43579 2.43483 2.44050 2.43781 2.69866 2.74786 2.70383 2.81110 2.80205 2.70143 2.68583 2.67721 2.67583 2.65604 2.65259 2.06768 2.65773 2.06586 2.67084 2.88010 2.06538 2.66731 2.07026 2.66429 2.06242 2.67091 2.06959 2.67337 2.06925 2.07920 2.08474 2.08680 2.06943 2.04979 2.12353 2.10956 2.17537 2.04840 2.05873 2.17438 2.05138 2.05743 2.14740 2.08595 2.04822 2.07422 2.10881 2.10006 2.12676 2.02633 2.12903 2.12554 2.06116 2.09545 2.06566 2.10820 2.10918 2.07567 2.08204 2.12547 2.10788 2.13230 2.04213 2.07159 2.12610 2.08500 2.09115 2.09673 2.09519 2.08329 2.09702 2.10288 2.09714 2.08734 2.09865 2.10610 2.08222 2.09479 1.87260 1.95758 1.95174 1.91123 1.88091 1.88814 2.08853 2.09719 2.09746 -1.00110 2.07791 2.11388 -1.09030 -0.74641 2.38062 2.42158 -0.73458 2.99527 -0.19021 -0.17384 2.92387 2.63487 -0.55545 -0.54460 2.54826 -3.13938 0.00568 0.00126 -3.13687 -0.14887 3.04432 3.05404 -0.03596 -3.08012 0.01286 0.00241 3.09539 3.12491 -0.03290 -0.00220 3.12318 -3.13631 0.00368 -0.00950 3.13049 -3.05066 0.07242 0.04214 -3.11797 0.02327 3.13119 -3.06878 0.03914 3.13021 -0.01494 0.00714 -3.13801 3.12094 0.01221 -0.01708 -3.12581 0.30415 2.40362 -1.75479 -2.79290 -0.69343 1.43135 0.00985 3.14042 -3.11555 0.01503 0.01370 -3.14135 -3.12629 0.00185 -0.00573 3.13660 -3.13623 0.00609 -0.00615 3.13471 -3.13418 0.00668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.002227 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.496815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 15 7 7 8 8 9 10 15 11 14 11 12 17 18 13 16 23 14 24 16 21 25 19 26 20 27 22 28 22 29 30 31 32 33 1.2577 1.289 1.2884 1.2915 1.29 1.428 1.4541 1.4309 1.4875 1.4828 1.4295 1.4213 1.4167 1.416 1.4055 1.4037 1.0942 1.4064 1.0932 1.4133 1.5241 1.093 1.4115 1.0955 1.4099 1.0914 1.4134 1.0952 1.4147 1.095 1.1003 1.1032 1.1043 1.0951 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 10 2 2 3 4 4 5 6 6 11 6 6 17 7 7 9 9 9 16 11 11 14 8 8 13 1 1 6 12 12 14 10 10 19 10 10 20 17 17 22 18 18 22 15 15 15 30 30 31 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 10 15 15 3 11 11 5 14 14 11 12 12 17 18 18 9 13 13 16 23 23 14 24 24 13 16 16 6 21 21 14 25 25 19 26 26 20 27 27 22 28 28 22 29 29 30 31 32 31 32 32 20 33 33 117.4562 121.6538 120.8723 124.6386 117.365 117.957 124.5809 117.5364 117.8826 123.0337 119.5201 117.3542 118.8448 120.8274 120.3225 121.8467 116.103 121.9886 121.7814 118.0962 120.063 118.3491 120.7924 120.8499 118.9272 119.2918 121.7807 120.7747 122.1812 116.9942 118.6972 121.8192 119.4556 119.8147 120.1354 120.0433 119.3646 120.1527 120.4826 120.1586 119.5942 120.2442 120.6713 119.3028 120.0214 107.2885 112.1657 111.8301 109.5084 107.7611 108.1815 119.6627 120.162 120.1752 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 15 15 9 9 15 15 9 9 10 10 2 2 3 3 4 4 5 5 6 6 12 12 6 6 11 11 6 6 18 18 6 6 17 17 7 7 9 9 9 9 23 23 11 11 24 24 8 8 13 13 1 1 1 6 6 6 10 10 26 26 10 10 27 27 17 17 28 28 18 18 29 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 11 12 11 12 17 18 17 18 1 21 1 21 9 13 9 13 13 16 13 16 7 13 7 13 16 23 16 23 19 26 19 26 20 27 20 27 14 24 14 24 14 25 14 25 8 16 8 16 12 25 12 25 30 31 32 30 31 32 22 28 22 28 22 29 22 29 20 33 20 33 19 33 19 -57.342 119.0758 121.1372 -62.445 -42.7422 136.4229 138.7661 -42.0688 171.5805 -10.9332 -9.9918 167.4945 150.9331 -31.8687 -31.2422 145.956 -179.8718 0.3342 0.062 -179.732 -8.5349 174.4317 174.9746 -2.0588 -176.4789 0.7182 0.1401 177.3372 179.0386 -1.8962 -0.1308 178.9344 -179.6922 0.2096 -0.5395 179.3624 -174.7834 4.1588 2.4105 -178.6474 1.3293 179.3926 -175.8137 2.2495 179.3579 -0.8535 0.4164 -179.795 178.8106 0.7006 -0.9773 -179.0873 17.4601 137.7554 -100.4989 -159.9881 -39.6928 82.0529 0.5649 179.9348 -178.5012 0.8687 0.7841 -179.9921 -179.1174 0.1064 -0.3247 179.7155 -179.6904 0.3498 -0.3556 179.6042 -179.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1668999999998 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517157 0.000000 3.978631 2.167708 0.000000 8.361177 6.380138 6.830631 0.000000 8.440677 5.128485 5.922506 2.167039 0.000000 2.289165 3.866127 2.980984 6.359354 6.377136 0.000000 4.547911 1.211871 1.216298 6.025077 5.041386 2.942819 0.000000 7.781204 5.253197 5.810046 1.217644 1.216876 5.720749 4.962495 0.000000 3.594453 3.452248 2.967229 4.949268 4.958752 1.442406 2.533886 4.279366 0.000000 2.825676 4.044183 3.716239 7.103717 7.082786 1.453546 3.487454 6.467319 2.462558 0.000000 4.523258 2.308230 2.306488 4.716239 4.127232 2.489318 1.490132 3.767514 1.413858 3.278272 0.000000 4.364678 4.652355 4.287692 4.119576 4.723974 2.461924 3.813194 3.769737 1.408392 3.359145 2.435273 0.000000 5.837025 2.890332 3.386352 3.567533 2.729991 3.768638 2.474690 2.489521 2.444468 4.512626 1.399112 2.817505 0.000000 6.314570 4.241141 4.572881 2.307756 2.309074 4.237447 3.759881 1.483614 2.795804 5.030102 2.409217 2.416167 1.399623 0.000000 1.207137 4.722707 3.186143 7.213580 7.262887 1.442805 3.650568 6.609716 2.509536 2.540724 3.433906 3.324920 4.696624 5.153713 0.000000 5.699091 4.973060 4.945513 2.730063 3.574403 3.740064 4.293437 2.495047 2.429290 4.570809 2.804507 1.390826 2.445846 1.406721 4.599651 0.000000 4.092583 4.499944 4.721810 6.728244 6.885674 2.471602 4.172989 6.211047 2.889942 1.405631 3.674740 3.368851 4.611866 4.898688 3.745022 4.378492 0.000000 2.803418 4.432490 3.989682 8.433579 8.235663 2.470936 4.016233 7.722797 3.678050 1.405090 4.270411 4.709205 5.587409 6.286728 3.009645 5.929116 2.443332 0.000000 5.030234 5.225534 5.724342 7.798659 7.895616 3.746245 5.150399 7.292753 4.250412 2.416588 4.867438 4.724060 5.744351 6.076766 4.912321 5.634465 1.397349 2.804085 0.000000 4.058296 5.173280 5.145982 9.297569 9.088803 3.744787 5.029094 8.606735 4.816048 2.415439 5.329387 5.747143 6.548609 7.233511 4.380850 6.897485 2.803982 1.395986 2.419629 0.000000 2.404274 4.997659 3.178763 6.819987 6.842193 2.481347 3.798125 6.229699 2.828908 3.846842 3.487350 3.435290 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85923 0.97285 0.83903 1.09700 1.25672 1.06201 0.20298 0.40448 0.36313 1.13263 0.85887 0.98779 0.90475 1.11555 1.22563 0.99980 0.35791 0.34943 0.19648 1.13261 0.85889 0.98442 0.91033 1.05586 0.95437 1.33528 0.31964 0.19546 0.40452 1.13260 0.85891 0.98373 0.90590 1.26090 1.01817 1.06922 0.36719 0.30869 0.26393 1.13260 0.85891 0.98391 0.90601 1.27534 1.09200 0.98102 0.37513 0.35123 0.20988 1.15916 0.83099 0.80609 0.80263 0.92409 1.01690 1.14926 0.07315 0.20564 0.38251 1.15948 0.83056 0.89706 0.57697 0.99917 0.98613 1.00229 0.26631 0.13540 0.13351 1.15948 0.83052 0.90123 0.55229 1.02667 0.98792 0.97364 0.19986 0.24663 0.08400 1.17438 0.81385 0.76115 0.39922 0.84102 0.82164 0.90542 -0.08589 0.17567 -0.04035 1.17439 0.81401 0.76360 0.32090 0.87016 0.88191 0.82218 -0.06769 -0.14542 0.14779 1.17433 0.81373 0.76239 0.38850 0.90613 0.83243 0.85057 -0.12595 0.14659 -0.07350 1.17436 0.81396 0.75420 0.54763 0.91671 0.79012 0.92224 0.01653 0.19191 0.16941 1.17433 0.81393 0.75098 0.61714 0.90927 0.77912 0.94426 0.17689 0.17931 0.16822 1.17436 0.81393 0.76794 0.37496 0.79427 0.85345 0.94023 -0.02723 0.13529 -0.22009 1.17455 0.81407 0.79884 0.21210 0.90453 0.83448 0.75327 0.04457 0.11831 0.13492 1.17437 0.81401 0.75555 0.57950 0.92381 0.78318 0.91439 0.12461 0.19338 0.12019 1.17432 0.81402 0.75290 0.51493 0.92063 0.90870 0.81537 0.17780 0.05213 0.22760 1.17434 0.81404 0.75479 0.53282 0.88502 0.96424 0.78308 0.06965 0.17947 0.17653 1.17438 0.81411 0.75568 0.51918 0.89076 0.94282 0.78854 0.00808 0.14563 0.18445 1.17439 0.81410 0.75677 0.52322 0.91112 0.92144 0.78753 0.16306 -0.03805 0.21389 1.17412 0.81424 0.72327 0.73325 0.90993 0.90889 0.94672 0.18927 0.20039 0.22063 1.17438 0.81415 0.75583 0.52216 0.89872 0.92964 0.79458 0.09436 0.04866 0.21177 0.50910 0.19989 0.49653 0.18945 0.50279 0.20282 0.52007 0.23101 0.51047 0.21208 0.51825 0.24993 0.51741 0.24633 0.50402 0.22940 0.49890 0.21941 0.50926 0.24261 0.51844 0.24509 -0.0343 1.2887 2.2384 2.5831 -148.1508 -122.4718 -130.5816 -13.8857 10.7346 -1.1560 -14.4161 11.2629 3.1532 -13.8857 10.7346 -1.1560 -142.1673 19.4718 20.8897 0.1168 -9.2854 -46.9111 22.1798 5.3692 -1.9019 -2.6139 -6186.7457 -1630.6455 -1274.3985 -322.4064 194.4280 -98.3004 18.0191 -4.3327 74.7368 -1229.9447 -1196.3014 -502.1694 15.6468 16.1931 -28.8879 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 0 290.1668999999998 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135122 0.000000 4.219819 2.282467 0.000000 8.409792 6.339135 7.066691 0.000000 8.640966 4.896246 6.173477 2.285407 0.000000 2.338917 4.173057 2.826441 6.431450 6.451342 0.000000 4.929959 1.289026 1.288430 6.079090 5.038919 2.999213 0.000000 7.854733 5.101765 5.994587 1.291461 1.289997 5.739214 4.940764 0.000000 3.635614 3.639852 2.916390 5.042223 5.048238 1.428045 2.549557 4.313956 0.000000 2.832684 4.087939 3.029796 7.275693 7.082623 1.454095 3.179948 6.500932 2.463441 0.000000 4.734935 2.374227 2.381110 4.788556 4.172435 2.511692 1.487498 3.770208 1.429536 3.116702 0.000000 4.279187 4.787314 4.287600 4.175450 4.800270 2.461612 3.819759 3.779429 1.421291 3.546665 2.435326 0.000000 6.025555 2.780432 3.551392 3.642001 2.767828 3.796435 2.455166 2.488790 2.479473 4.413190 1.405504 2.828389 0.000000 6.389514 4.175852 4.721432 2.374254 2.377343 4.256980 3.748384 1.482771 2.831218 5.063872 2.414699 2.423446 1.406430 0.000000 1.257653 5.286973 3.494015 7.210141 7.427264 1.430855 4.028936 6.637537 2.496252 2.509373 3.630492 3.147935 4.858073 5.181180 0.000000 5.661161 5.021501 5.037350 2.772710 3.653116 3.759202 4.301981 2.499362 2.468166 4.736511 2.818473 1.403673 2.463615 1.413348 4.492170 0.000000 4.032483 4.323715 3.986990 7.028997 6.881062 2.471680 3.717688 6.308726 2.941704 1.416725 3.449821 3.726390 4.468666 4.993613 3.686140 4.705394 0.000000 2.909314 4.466579 3.107030 8.567402 8.182729 2.495947 3.666675 7.713838 3.656771 1.416005 4.093660 4.852166 5.453728 6.282065 3.043145 6.054018 2.457193 0.000000 4.991848 4.885196 4.800268 8.144065 7.829086 3.767472 4.562768 7.386065 4.303088 2.447018 4.593318 5.112843 5.540242 6.166504 4.880775 6.003927 1.411491 2.833410 0.000000 4.131817 5.019430 4.106617 9.498981 8.993983 3.778125 4.526719 8.614449 4.816102 2.439414 5.094694 5.976249 6.361317 7.246275 4.410359 7.104325 2.822647 1.409875 2.445006 0.000000 2.438501 5.741573 3.967136 6.803914 7.164740 2.519898 4.459022 6.334746 2.885989 3.865394 3.891481 3.164840 4.864920 4.996782 1.524091 4.274007 4.959060 4.443963 6.247789 5.844105 0.000000 5.035533 5.212853 4.856209 9.317940 8.840562 4.279852 4.920533 8.475960 5.083236 2.825990 5.309002 6.091929 6.404112 7.203110 5.176603 7.090736 2.448358 2.454380 1.413375 1.414693 6.623868 0.000000 3.955331 5.741175 4.991249 4.839513 5.773052 2.654800 4.705386 4.664384 2.163799 3.737325 3.423177 1.094159 3.921251 3.419759 2.991760 2.169389 3.930212 5.018620 5.304200 6.144861 3.041699 6.272201 0.000000 6.898382 2.482667 3.834602 3.988808 2.446010 4.684814 2.650734 2.708171 3.469903 5.142384 2.177997 3.921573 1.093197 2.179441 5.762918 3.454132 5.158016 6.037724 6.060942 6.827377 5.767852 6.842081 5.014276 0.000000 6.352309 6.083134 6.111564 2.429728 3.977951 4.646391 5.393878 2.697999 3.465661 5.637769 3.911097 2.186910 3.443064 2.170561 5.234076 1.092954 5.521058 6.987166 6.797515 8.026534 4.896622 7.952764 2.528377 4.342530 0.000000 4.489541 4.543103 4.462768 6.162362 6.230919 2.688357 3.956216 5.557253 2.708455 2.183051 3.291671 3.116906 4.054513 4.316728 3.944660 3.934791 1.095532 3.449426 2.177350 3.918017 5.013954 3.440785 3.322642 4.828362 4.650481 0.000000 2.537664 4.756462 2.952065 8.961466 8.560644 2.726480 3.848179 8.098405 3.954363 2.179157 4.393288 5.176527 5.793790 6.649636 2.818050 6.412014 3.445820 1.091384 3.924748 2.177149 4.073953 3.444397 5.322496 6.364988 7.352748 4.350769 0.000000 5.962766 5.448003 5.702189 8.235766 7.960169 4.642098 5.288000 7.542626 4.977490 3.437624 5.201412 5.603618 5.944240 6.459635 5.807019 6.329477 2.172224 3.928579 1.095180 3.440243 7.123845 2.180907 5.789921 6.412652 7.030848 2.500877 5.019915 0.000000 4.654807 5.653369 4.635552 10.503035 9.906436 4.659872 5.227553 9.581221 5.753293 3.429575 5.971755 6.960724 7.257043 8.213094 5.098834 8.106937 3.917638 2.167473 3.438363 1.095001 6.490230 2.179558 7.119797 7.655942 9.047431 5.013012 2.499471 4.347487 0.000000 2.541287 6.534289 4.556400 7.802982 8.155292 3.391013 5.255970 7.353610 3.944444 4.587833 4.877053 4.255255 5.876538 6.049273 2.128408 5.339663 5.791031 4.900043 6.997972 6.278383 1.100261 7.209308 4.043575 6.724528 5.907664 5.957400 4.322435 7.929650 6.779282 0.000000 3.255724 5.066360 3.400476 6.298343 6.422307 2.715078 3.825288 5.713513 2.673520 4.076801 3.317709 3.099331 4.179923 4.432050 2.192854 3.977078 5.149321 4.667015 6.445955 6.066948 1.103195 6.838580 3.335032 4.983718 4.703648 5.179449 4.291529 7.311233 6.711955 1.799529 0.000000 3.060265 6.346805 4.822131 6.336586 7.042429 2.998841 5.096915 6.068544 3.093061 4.389909 4.237459 2.851374 5.002232 4.819721 2.189526 3.857264 5.265891 5.184929 6.617486 6.547636 1.104296 7.171031 2.475025 5.988912 4.264301 5.107828 4.965365 7.387475 7.280767 1.780820 1.787951 0.000000 6.029763 5.960186 5.783689 10.211645 9.660197 5.374938 5.828299 9.360615 6.148176 3.921086 6.296278 7.136059 7.325542 8.146446 6.247418 8.085730 3.440999 3.445052 2.179960 2.181289 7.705606 1.095098 7.312855 7.682000 8.930472 4.345824 4.347731 2.515237 2.513003 8.260824 7.920643 8.256876 0.000000 0.4668596 0.1886420 0.1685801 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= 233 233 233 233 233 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 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= 11935 NPrTT= 62623 LenC2= 10483 LenP2D= 34081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1078.30232118423 -1078.32253712823 -0.020215943999 -1075.93220686082 2.390330267416 -1078.45762847429 -2.525421613471 -1078.68951058019 -0.231882105906 -1078.56125655000 0.128254030195 -1078.86223750424 -0.300980954244 -1078.92485604192 -0.062618537679 -1078.92121629524 0.003639746684 -1078.92472582142 -0.003509526185 -1078.93342266322 -0.008696841796 -1078.93343387860 -0.000011215385 -1078.93343924179 -0.000005363190 -1078.93354584068 -0.000106598890 -1078.93354446264 0.000001378043 -1078.93354714041 -0.000002677767 -1078.93354742811 -0.000000287700 -1078.93354840725 -0.000000979141 -1078.93354848018 -0.000000072927 -1078.93354848722 -0.000000007042 -1078.93354848742 -0.000000000206 -1078.93354848744 -0.000000000012 -1078.93354848744 -0.000000000002 -1078.93354849 23 1.075571924422e+03 -6.074107907462e+03 2.142811388094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34914998e-02 5.07001049e-01 8.80673801e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.070938545 -0.018828014 0.019385469 0.002494979 0.043122858 -0.092544637 -0.041806710 -0.086379678 0.023392730 0.043821861 0.045836569 0.074674674 0.040578789 -0.023003526 -0.087190803 0.008000495 -0.000514746 -0.002758500 0.034254363 0.039954697 0.059563258 -0.068812283 -0.018997769 0.009641037 -0.015333923 -0.008584287 0.002551027 0.009595435 -0.012546226 0.006962031 0.006714244 0.008663245 0.009529611 -0.005383481 0.000470749 0.002604607 0.005755424 -0.003566743 -0.015380441 -0.013162133 -0.002487997 0.004269962 0.056837427 0.027257791 -0.018373941 0.015528299 0.007271526 0.008522289 0.002853114 0.000848432 0.001321919 -0.004060781 -0.010188241 -0.001152952 0.002861784 0.010620660 -0.000257281 -0.008681170 -0.003405599 -0.003584762 0.009329775 -0.020988676 0.003322328 -0.007452089 0.007502284 -0.004035959 -0.001417050 -0.000916428 -0.001686236 -0.001684443 0.000997436 0.004464337 -0.000982969 -0.001574949 -0.003590917 0.004551874 0.000581541 0.001764496 0.001247265 0.001794733 -0.000622333 0.000896550 0.003637623 0.000089252 -0.002525996 -0.001119148 -0.001316138 -0.002906499 0.003527940 -0.000152540 -0.000507046 0.003730763 0.000874039 0.003256882 0.004063897 0.001360073 -0.002923442 0.003219282 -0.001645699 0.092544637 0.025450731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.96867148470 -1078.96869130312 -0.000019818416 -1078.96868503342 0.000006269704 -1078.96879576950 -0.000110736079 -1078.96879475526 0.000001014234 -1078.96879475521 0.000000000053 -1078.96879481004 -0.000000054830 -1078.96879782253 -0.000003012490 -1078.96879787819 -0.000000055664 -1078.96879787957 -0.000000001377 -1078.96879788063 -0.000000001058 -1078.96879788073 -0.000000000103 -1078.96879788069 0.000000000043 -1078.96879788 13 1.074148749378e+03 -6.044080487265e+03 2.128895094794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827716 -18.826047 -18.822450 -18.822354 -18.767391 -14.237660 -14.233776 -14.080147 -10.035098 -10.021595 -10.016093 -10.010414 -9.979889 -9.976745 -9.972050 -9.971972 -9.929635 -9.925599 -9.924393 -9.923121 -9.922968 -9.922090 -1.136844 -1.132173 -0.984970 -0.981094 -0.977446 -0.914056 -0.855977 -0.796484 -0.787840 -0.761487 -0.714516 -0.696962 -0.689365 -0.685708 -0.666549 -0.612317 -0.587934 -0.577787 -0.558523 -0.546495 -0.519650 -0.512248 -0.504290 -0.495008 -0.492644 -0.485496 -0.464041 -0.462181 -0.453800 -0.451548 -0.447637 -0.428534 -0.425973 -0.412912 -0.412702 -0.394213 -0.389825 -0.387578 -0.382516 -0.368890 -0.355239 -0.339591 -0.333935 -0.324622 -0.307707 -0.301960 -0.294347 -0.288478 -0.283325 -0.277723 -0.271044 -0.260565 -0.259836 -0.245715 -0.231641 -0.222120 -0.165898 -0.159707 -0.096618 -0.084520 -0.073543 -0.053645 -0.033197 0.012220 0.037484 0.049174 0.063352 0.073395 0.074356 0.086676 0.101957 0.104654 0.109451 0.117545 0.122420 0.124076 0.128442 0.129049 0.134217 0.140534 0.145342 0.156411 0.162238 0.169596 0.179229 0.186819 0.199784 0.205359 0.207987 0.218122 0.226651 0.235491 0.240330 0.242164 0.253644 0.260365 0.260625 0.263693 0.271710 0.288078 0.290279 0.292834 0.299681 0.312956 0.321968 0.328021 0.332841 0.337683 0.349022 0.351451 0.355345 0.358447 0.366178 0.372140 0.374465 0.382479 0.387871 0.390830 0.406678 0.412269 0.420001 0.422667 0.433009 0.439709 0.453029 0.459526 0.467609 0.470818 0.487739 0.499746 0.503582 0.512599 0.522685 0.532745 0.541814 0.550196 0.571003 0.573403 0.579875 0.584976 0.599891 0.604938 0.608715 0.624684 0.630423 0.635821 0.655102 0.661261 0.668101 0.678029 0.684869 0.697132 0.716932 0.724122 0.731227 0.764884 0.797520 0.799368 0.804405 0.819392 0.840615 0.859198 0.865264 0.878924 0.888622 0.900469 0.912604 0.920586 0.937416 0.944850 0.958443 0.963401 0.981174 0.993131 1.036831 1.041498 1.062400 1.076737 1.089341 1.102186 1.123695 1.151829 1.172488 1.180642 1.249813 1.259286 1.291712 1.328261 1.352467 1.372059 1.426480 1.493713 1.514077 1.539750 1.580756 1.639900 1.709523 1.740025 22.223763 22.315162 22.402708 22.505562 22.526201 22.537206 22.545806 22.587805 22.609498 22.617508 22.654043 22.663672 22.717269 22.755315 31.308059 31.332282 31.533611 41.427182 41.436409 41.518098 41.522814 41.539769 29.116482 29.116598 29.116575 29.116810 29.116929 22.046792 22.046706 22.044709 15.958300 15.955565 15.952986 15.954025 15.952509 15.953920 15.956376 15.953681 15.954319 15.955751 15.954604 15.954457 15.955832 15.955738 2.498167 2.496309 2.480836 2.774231 2.815948 2.036321 1.687808 1.626244 1.843241 1.772530 1.558606 1.650133 1.828424 1.983802 1.799850 1.630143 1.590210 1.785828 1.898996 1.815543 1.971976 1.728980 1.702181 1.975287 1.685493 1.869548 2.491677 1.332602 1.971728 1.467657 1.550008 1.464258 1.618193 1.255633 1.283491 1.209732 1.317788 1.327940 1.526799 1.836967 1.293106 1.336470 1.429423 1.391554 1.515538 1.398531 2.347724 2.411389 2.265875 2.334558 1.842038 2.576041 2.474323 1.318766 2.170390 1.717877 2.366448 2.565683 1.666029 2.122066 1.742974 1.433895 1.902133 2.716020 1.995925 3.178422 1.528008 1.962501 1.543739 1.909123 1.489454 1.545353 1.580067 1.434261 1.478072 1.985915 1.497855 1.993504 1.441787 1.913446 1.506439 1.712711 1.633803 2.029167 2.258451 2.131280 1.877814 1.307141 1.984660 1.806618 1.818588 1.616777 1.653582 1.427818 1.372206 1.747141 1.475800 1.510379 1.656182 1.559437 1.671129 1.724605 1.724384 1.575121 1.826657 1.979539 1.600833 1.786905 2.780704 1.762950 1.911765 1.695149 2.307730 1.945229 1.735241 2.045260 1.846665 1.772951 1.892517 2.000574 1.916709 1.937929 2.088963 2.013040 1.901322 2.111827 2.427005 2.483964 1.959257 2.173749 2.746842 2.528186 2.100774 2.133543 2.370351 3.036924 2.178955 2.689226 2.316450 2.284022 2.253738 2.571539 2.535862 2.441470 2.309097 2.259452 2.249537 2.280007 2.325869 2.208528 2.365077 2.749449 2.324483 2.303842 2.522419 2.587330 2.521139 2.393131 2.344639 2.554993 2.572275 2.575806 2.643712 2.520365 2.771677 2.705428 2.883982 2.741370 2.872034 2.871177 2.893632 2.851221 2.872609 2.951100 3.080728 2.977844 2.920357 2.771260 2.931009 2.726828 2.898345 2.707062 2.688883 2.573185 2.679807 2.688009 3.021290 3.517398 2.970206 3.843363 3.153117 3.743545 3.681002 4.813184 4.902423 5.103373 5.318246 5.361296 57.407346 57.407474 57.405005 57.411976 57.406352 57.405740 57.405845 57.391940 57.397328 57.391934 57.400242 57.398441 57.385129 57.382072 80.066681 80.066878 80.070908 105.851617 105.850129 105.841030 105.844135 105.837800 1.074148749378D+03 PT10545.100S Sat Mar 3 13:45:43 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 O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.189869 -0.128828 -0.151375 -0.169248 -0.166034 -0.350412 0.013132 0.037759 0.233890 0.418169 0.324772 -0.297079 -0.513451 0.392892 0.210370 -0.382987 -0.358395 -0.333982 -0.223633 -0.227477 -0.820710 -0.244239 0.291006 0.314021 0.294391 0.248921 0.277446 0.231814 0.236260 0.266581 0.281692 0.248132 0.236470 0.00000 -14.23766 -14.23378 -14.08015 -10.03510 -10.02159 -10.01609 -10.01041 -9.97989 -9.97675 -9.97205 -9.97197 -9.92964 -9.92560 -9.92439 -9.92312 -9.92297 -9.92209 -1.13684 -1.13217 -0.98497 -0.98109 -0.97745 -0.91406 -0.85598 -0.79648 -0.78784 -0.76149 -0.71452 -0.69696 -0.68936 -0.68571 -0.66655 -0.61232 -0.58793 -0.57779 -0.55852 -0.54650 -0.51965 -0.51225 -0.50429 -0.49501 -0.49264 -0.48550 -0.46404 -0.46218 -0.45380 -0.45155 -0.44764 -0.42853 -0.42597 -0.41291 -0.41270 -0.39421 -0.38982 -0.38758 -0.38252 -0.36889 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85915 0.97722 0.86337 1.06446 1.23977 1.06708 0.22414 0.41517 0.36959 1.13278 0.85878 0.99435 0.93285 1.18097 1.11258 0.98545 0.38716 0.35197 0.23709 1.13278 0.85879 0.99291 0.93891 0.97768 0.94489 1.35767 0.26828 0.26651 0.43978 1.13277 0.85881 0.99276 0.92955 1.19756 1.04117 1.04432 0.36169 0.36308 0.27540 1.13277 0.85880 0.99344 0.92994 1.30353 1.06073 0.91808 0.41656 0.37180 0.20444 1.15916 0.83098 0.81194 0.77671 0.93813 1.04572 1.10614 0.07416 0.24369 0.31260 1.15965 0.83048 0.89140 0.65769 0.97189 0.95985 0.97940 0.21328 0.18860 0.13611 1.15965 0.83047 0.89413 0.64287 0.99777 0.96840 0.94553 0.18462 0.30115 0.05426 1.17438 0.81391 0.76170 0.37886 0.84214 0.79918 0.92412 -0.07102 0.20914 -0.13664 1.17439 0.81404 0.76136 0.34416 0.85730 0.88481 0.82618 -0.03267 -0.14792 0.11192 1.17435 0.81377 0.75972 0.40981 0.89013 0.84933 0.83807 -0.12202 0.17634 -0.11311 1.17437 0.81399 0.75388 0.55647 0.91261 0.76959 0.93884 0.02166 0.21383 0.15495 1.17435 0.81391 0.75412 0.62617 0.90240 0.74225 0.97816 0.19426 0.18653 0.15010 1.17437 0.81396 0.76634 0.38000 0.78694 0.84277 0.94963 -0.06253 0.20299 -0.28804 1.17461 0.81410 0.79666 0.25913 0.88352 0.81646 0.75688 0.04745 0.14023 0.13165 1.17439 0.81400 0.75708 0.58622 0.92880 0.74630 0.93562 0.15016 0.19603 0.11427 1.17436 0.81403 0.75255 0.54025 0.90328 0.90251 0.81586 0.18884 0.05822 0.22472 1.17439 0.81403 0.75898 0.52535 0.87145 0.96022 0.78065 0.07050 0.17068 0.16129 1.17441 0.81413 0.75603 0.52849 0.87358 0.93910 0.79284 0.01576 0.14315 0.16949 1.17441 0.81413 0.75630 0.53859 0.89603 0.91344 0.79605 0.16558 -0.03700 0.20932 1.17418 0.81428 0.72654 0.71851 0.91212 0.89923 0.93237 0.18453 0.19789 0.20718 1.17442 0.81416 0.75690 0.53948 0.88452 0.92156 0.79446 0.10733 0.04011 0.20422 0.51100 0.20589 0.49640 0.17118 0.50420 0.19658 0.51518 0.23681 0.51209 0.21852 0.51503 0.25239 0.51479 0.25055 0.50418 0.22366 0.50583 0.24038 0.50577 0.24829 0.51492 0.24995 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 O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.212486 -0.173999 -0.178193 -0.197098 -0.190087 -0.299227 0.011651 0.021132 0.304227 0.406433 0.323613 -0.310208 -0.522259 0.433579 0.179310 -0.402865 -0.374631 -0.287534 -0.206972 -0.226849 -0.766828 -0.237146 0.283115 0.332425 0.299226 0.248017 0.269393 0.232577 0.234662 0.272160 0.253793 0.245936 0.235134 0.00000 -4.18689911e-01 2.32055795e-01 1.11972909e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0642 0.5898 2.8461 3.0952 -152.2667 -119.2633 -132.8712 -14.2009 13.9282 -1.9037 -17.4663 15.5371 1.9292 -14.2009 13.9282 -1.9037 -170.0249 -5.7122 38.3435 -5.9177 -15.6962 -50.2818 25.3711 -4.4016 -1.1345 1.8620 -6477.8714 -1264.7905 -1603.4992 -347.2271 213.0986 -101.0970 159.4734 9.7635 209.6812 -1172.1293 -1286.2885 -493.1596 75.9682 17.1463 -57.7723 0 -1078.9687979 7.545E-9 3.011E-5 -12.9857371,11.5514357,1.4343014,-10.5580485,10.3552423,-1.4153792 C01 [X(C14H11N3O5)] -0.4186899 0.2320558 1.1197291 @ -0.000099525 -0.000023678 0.000023619 -0.000007829 -0.000026044 0.000070898 -0.000036006 -0.000033364 0.000013871 -0.000009491 0.000013025 0.000015604 0.000010483 0.000010175 -0.000055710 0.000019539 -0.000045207 0.000045889 0.000039059 0.000042581 -0.000136138 0.000029041 -0.000030258 0.000057519 -0.000012751 0.000023069 -0.000036999 -0.000008425 0.000019664 -0.000010374 -0.000004419 -0.000009554 0.000060072 -0.000010241 0.000023825 -0.000017585 0.000025947 0.000013028 0.000024104 -0.000052977 0.000000508 -0.000011931 0.000111354 0.000055529 -0.000053687 0.000030421 0.000013627 0.000011781 -0.000009835 0.000003152 0.000005253 0.000010404 -0.000003458 -0.000006303 0.000010597 0.000003805 -0.000002140 -0.000001297 0.000010514 -0.000014740 -0.000016957 -0.000021687 0.000025150 -0.000001060 -0.000016513 -0.000004610 -0.000002817 -0.000008977 0.000009242 0.000005673 -0.000000075 -0.000000451 -0.000011925 -0.000002165 0.000009012 0.000003233 -0.000003786 -0.000008543 0.000007487 -0.000005715 0.000003234 -0.000002272 -0.000002378 -0.000005990 0.000003864 -0.000001756 -0.000003464 -0.000001719 -0.000007904 -0.000004462 -0.000011617 -0.000002150 0.000007630 -0.000009872 0.000012448 -0.000003875 0.000003934 -0.000000283 -0.000005877 290.1668999999998 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000266828 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H11N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1668999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5960.inp" -scrdir="/scratch/" chk=000266828-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 000266828 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000181 0.000059 0.057103 0.019084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.368401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.0678062352 242 572 242 78 78 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 0 290.1668999999998 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135123 0.000000 4.219820 2.282467 0.000000 8.409793 6.339135 7.066691 0.000000 8.640967 4.896246 6.173477 2.285406 0.000000 2.338917 4.173057 2.826441 6.431451 6.451342 0.000000 4.929959 1.289026 1.288429 6.079091 5.038919 2.999213 0.000000 7.854733 5.101765 5.994587 1.291461 1.289997 5.739214 4.940765 0.000000 3.635614 3.639852 2.916389 5.042223 5.048238 1.428045 2.549557 4.313956 0.000000 2.832683 4.087940 3.029796 7.275694 7.082624 1.454095 3.179948 6.500932 2.463441 0.000000 4.734935 2.374227 2.381109 4.788557 4.172435 2.511693 1.487498 3.770209 1.429536 3.116703 0.000000 4.279187 4.787315 4.287600 4.175451 4.800270 2.461611 3.819760 3.779430 1.421291 3.546665 2.435326 0.000000 6.025555 2.780432 3.551392 3.642001 2.767828 3.796436 2.455167 2.488790 2.479474 4.413191 1.405505 2.828390 0.000000 6.389514 4.175852 4.721432 2.374254 2.377343 4.256980 3.748385 1.482771 2.831218 5.063873 2.414700 2.423446 1.406430 0.000000 1.257653 5.286973 3.494015 7.210141 7.427264 1.430855 4.028935 6.637537 2.496251 2.509373 3.630492 3.147935 4.858074 5.181180 0.000000 5.661162 5.021502 5.037350 2.772710 3.653116 3.759202 4.301981 2.499362 2.468166 4.736511 2.818473 1.403673 2.463615 1.413348 4.492171 0.000000 4.032483 4.323715 3.986990 7.028997 6.881061 2.471679 3.717688 6.308726 2.941704 1.416725 3.449820 3.726390 4.468666 4.993613 3.686140 4.705394 0.000000 2.909314 4.466579 3.107031 8.567403 8.182730 2.495947 3.666675 7.713839 3.656771 1.416006 4.093661 4.852167 5.453728 6.282065 3.043145 6.054019 2.457193 0.000000 4.991848 4.885196 4.800267 8.144065 7.829086 3.767472 4.562767 7.386065 4.303088 2.447018 4.593318 5.112843 5.540242 6.166505 4.880776 6.003927 1.411491 2.833410 0.000000 4.131817 5.019431 4.106617 9.498982 8.993984 3.778125 4.526718 8.614450 4.816102 2.439415 5.094694 5.976250 6.361318 7.246275 4.410359 7.104326 2.822647 1.409875 2.445006 0.000000 2.438502 5.741572 3.967136 6.803913 7.164740 2.519898 4.459022 6.334746 2.885988 3.865393 3.891481 3.164839 4.864920 4.996782 1.524091 4.274006 4.959060 4.443963 6.247789 5.844105 0.000000 5.035533 5.212853 4.856209 9.317941 8.840562 4.279852 4.920533 8.475961 5.083236 2.825990 5.309002 6.091929 6.404112 7.203110 5.176603 7.090736 2.448358 2.454380 1.413375 1.414693 6.623868 0.000000 3.955331 5.741175 4.991249 4.839514 5.773052 2.654800 4.705386 4.664384 2.163799 3.737325 3.423178 1.094159 3.921251 3.419759 2.991761 2.169389 3.930212 5.018620 5.304200 6.144862 3.041699 6.272201 0.000000 6.898382 2.482668 3.834601 3.988807 2.446010 4.684815 2.650735 2.708170 3.469903 5.142384 2.177997 3.921573 1.093196 2.179441 5.762918 3.454132 5.158015 6.037725 6.060942 6.827378 5.767851 6.842081 5.014276 0.000000 6.352310 6.083134 6.111564 2.429728 3.977951 4.646391 5.393879 2.697999 3.465661 5.637770 3.911098 2.186910 3.443064 2.170561 5.234076 1.092954 5.521058 6.987166 6.797515 8.026535 4.896622 7.952764 2.528378 4.342530 0.000000 4.489541 4.543104 4.462768 6.162362 6.230919 2.688357 3.956216 5.557253 2.708456 2.183051 3.291671 3.116906 4.054513 4.316729 3.944660 3.934790 1.095532 3.449427 2.177350 3.918018 5.013954 3.440785 3.322642 4.828362 4.650481 0.000000 2.537664 4.756462 2.952065 8.961466 8.560644 2.726480 3.848179 8.098405 3.954362 2.179157 4.393287 5.176526 5.793790 6.649636 2.818049 6.412014 3.445820 1.091385 3.924748 2.177149 4.073953 3.444397 5.322496 6.364988 7.352748 4.350769 0.000000 5.962766 5.448003 5.702189 8.235767 7.960169 4.642097 5.287999 7.542626 4.977490 3.437624 5.201411 5.603618 5.944240 6.459636 5.807019 6.329477 2.172224 3.928579 1.095179 3.440243 7.123844 2.180907 5.789922 6.412652 7.030848 2.500877 5.019915 0.000000 4.654807 5.653370 4.635552 10.503036 9.906436 4.659872 5.227553 9.581221 5.753293 3.429575 5.971755 6.960724 7.257043 8.213094 5.098833 8.106937 3.917637 2.167472 3.438363 1.095001 6.490230 2.179558 7.119797 7.655942 9.047431 5.013012 2.499472 4.347486 0.000000 2.541288 6.534289 4.556400 7.802983 8.155292 3.391013 5.255970 7.353611 3.944443 4.587833 4.877053 4.255255 5.876538 6.049273 2.128408 5.339663 5.791031 4.900044 6.997972 6.278383 1.100262 7.209308 4.043575 6.724528 5.907664 5.957400 4.322434 7.929650 6.779282 0.000000 3.255724 5.066360 3.400475 6.298343 6.422307 2.715078 3.825287 5.713513 2.673519 4.076800 3.317708 3.099330 4.179923 4.432049 2.192853 3.977077 5.149320 4.667015 6.445954 6.066948 1.103195 6.838580 3.335032 4.983718 4.703648 5.179448 4.291528 7.311232 6.711955 1.799529 0.000000 3.060266 6.346805 4.822131 6.336586 7.042429 2.998840 5.096915 6.068544 3.093060 4.389908 4.237459 2.851373 5.002232 4.819720 2.189526 3.857263 5.265890 5.184929 6.617486 6.547636 1.104296 7.171031 2.475025 5.988911 4.264301 5.107827 4.965364 7.387474 7.280767 1.780820 1.787951 0.000000 6.029763 5.960187 5.783690 10.211646 9.660198 5.374938 5.828299 9.360615 6.148177 3.921086 6.296278 7.136059 7.325543 8.146447 6.247418 8.085730 3.440999 3.445052 2.179960 2.181290 7.705606 1.095098 7.312855 7.682000 8.930473 4.345825 4.347732 2.515237 2.513002 8.260825 7.920642 8.256876 0.000000 C14H11N3O5 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 0 290.1668999999998 AuxInfo=1/0/N:21,22,19,20,17,18,16,12,13,15,10,14,9,11,6,8,7,1,4,5,2,3/E:(3,4)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:33O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s9;s9;s11;s8s13;s1s6;s12s14;s10;s10;s17;s18;s15;s19s20;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4668597 0.1886420 0.1685801 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= 11935 NPrTT= 62623 LenC2= 10483 LenP2D= 34081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.46D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1078.28718005580 -1078.31138729897 -0.024207243167 -1075.88190438019 2.429482918773 -1077.78605887952 -1.904154499323 -1076.72133269446 1.064726185052 -1078.69741806729 -1.976085372823 -1078.31199594143 0.385422125858 -1076.72379667639 1.588199265040 -1076.72370039369 0.000096282702 -1074.25676064702 2.466939746672 -1075.08212754260 -0.825366895589 -1040.14100105141 34.941126491199 -1074.52748140514 -34.386480353731 -1078.46613269028 -3.938651285144 -1077.26751880885 1.198613881432 -1078.69287056189 -1.425351753041 -1078.52226707437 0.170603487519 -1078.89906981425 -0.376802739875 -1078.94690394796 -0.047834133716 -1078.96612013165 -0.019216183688 -1078.96819999470 -0.002079863048 -1078.96861576994 -0.000415775247 -1078.96870319973 -0.000087429788 -1078.96871931152 -0.000016111785 -1078.96872290336 -0.000003591838 -1078.96872376486 -0.000000861509 -1078.96872407361 -0.000000308748 -1078.96872412251 -0.000000048893 -1078.96872413217 -0.000000009667 -1078.96872413318 -0.000000001012 -1078.96872413358 -0.000000000391 -1078.96872413357 0.000000000007 -1078.96872413358 -0.000000000009 -1078.96872413 33 1.074149190855e+03 -6.044081040689e+03 2.128895319465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467180. 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= 29403 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= 1.28D-14 1.00D-09 XBig12= 1.70D+03 3.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 7.78D+02 5.73D+00. 99 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.74D+00 1.18D-01. 99 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.69D-03 4.67D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.21D-07 4.99D-05. 25 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.50D-11 8.59D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.19D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.313 -1.754 189.484 -16.182 -5.183 143.945 722.489 -71.814 456.326 -78.549 -51.218 318.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3417.500S Sat Mar 3 14:00:29 2018 -18.82771 -18.82605 -18.82245 -18.82235 -18.76739 -14.23765 -14.23377 -14.08015 -10.03510 -10.02159 -10.01609 -10.01041 -9.97989 -9.97674 -9.97204 -9.97197 -9.92963 -9.92559 -9.92439 -9.92311 -9.92296 -9.92208 -1.13684 -1.13217 -0.98497 -0.98109 -0.97744 -0.91406 -0.85598 -0.79647 -0.78784 -0.76149 -0.71451 -0.69696 -0.68936 -0.68571 -0.66655 -0.61232 -0.58793 -0.57778 -0.55852 -0.54649 -0.51964 -0.51224 -0.50428 -0.49501 -0.49264 -0.48549 -0.46404 -0.46217 -0.45380 -0.45155 -0.44764 -0.42853 -0.42597 -0.41291 -0.41270 -0.39421 -0.38983 -0.38758 -0.38252 -0.36889 -0.35524 -0.33959 -0.33393 -0.32462 -0.30771 -0.30196 -0.29435 -0.28848 -0.28332 -0.27772 -0.27104 -0.26056 -0.25983 -0.24571 -0.23164 -0.22212 -0.16590 -0.15971 -0.09662 -0.08452 -0.07355 -0.05365 -0.03320 0.01223 0.03748 0.04918 0.06336 0.07340 0.07436 0.08668 0.10197 0.10466 0.10946 0.11755 0.12243 0.12408 0.12844 0.12906 0.13422 0.14054 0.14534 0.15642 0.16225 0.16960 0.17923 0.18683 0.19979 0.20539 0.20800 0.21814 0.22669 0.23549 0.24034 0.24216 0.25368 0.26036 0.26063 0.26370 0.27172 0.28806 0.29027 0.29283 0.29971 0.31299 0.32198 0.32803 0.33286 0.33772 0.34902 0.35146 0.35536 0.35845 0.36618 0.37214 0.37449 0.38249 0.38788 0.39087 0.40667 0.41229 0.42001 0.42267 0.43301 0.43973 0.45304 0.45953 0.46762 0.47082 0.48774 0.49977 0.50358 0.51259 0.52269 0.53277 0.54182 0.55020 0.57100 0.57340 0.57987 0.58494 0.59988 0.60494 0.60872 0.62470 0.63042 0.63582 0.65510 0.66124 0.66810 0.67802 0.68487 0.69713 0.71694 0.72413 0.73123 0.76488 0.79754 0.79936 0.80441 0.81939 0.84063 0.85920 0.86527 0.87893 0.88862 0.90048 0.91261 0.92059 0.93743 0.94485 0.95846 0.96342 0.98117 0.99313 1.03686 1.04153 1.06243 1.07675 1.08935 1.10221 1.12372 1.15183 1.17250 1.18066 1.24983 1.25931 1.29173 1.32827 1.35247 1.37206 1.42649 1.49371 1.51407 1.53977 1.58078 1.63990 1.70952 1.74004 22.22377 22.31517 22.40271 22.50557 22.52620 22.53721 22.54581 22.58781 22.60950 22.61751 22.65405 22.66368 22.71727 22.75532 31.30806 31.33229 31.53361 41.42718 41.43641 41.51810 41.52282 41.53977 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 O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.212483 -0.174024 -0.178247 -0.197105 -0.190103 -0.299182 0.011706 0.021136 0.304334 0.406553 0.323587 -0.310275 -0.522385 0.433638 0.179233 -0.402766 -0.374693 -0.287490 -0.207001 -0.226893 -0.766776 -0.237139 0.283125 0.332448 0.299199 0.248019 0.269366 0.232589 0.234679 0.272144 0.253774 0.245917 0.235116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N C C C C C C C C C C C C C C -0.212483 -0.174024 -0.178247 -0.197105 -0.190103 -0.299182 0.011706 0.021136 0.304334 0.406553 0.323587 -0.027150 -0.189937 0.433638 0.179233 -0.103567 -0.126674 -0.018124 0.025588 0.007786 0.005059 -0.002023 0.00000 -3.96741611e-01 7.46152311e-01 -8.77005888e-01 3.24312713e+02 -1.75443765e+00 1.89484450e+02 -1.61817868e+01 -5.18305758e+00 1.43944716e+02 -41.9780 -11.6880 -6.0882 -3.2431 0.0004 0.0006 0.0009 31.9825 38.6189 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 -40.9346 31.5170 38.5861 43.6970 51.5536 60.5211 70.1651 85.4245 116.8228 146.1075 152.7626 166.4927 204.9647 242.2302 283.3810 308.9076 327.6709 341.8072 365.9583 404.4240 406.2386 447.7592 462.2947 496.2941 505.9555 516.1567 561.8742 580.7411 603.5174 615.0332 642.9925 650.6333 674.2494 692.2231 700.2885 711.4088 743.8293 756.9848 763.2305 840.1086 852.7904 857.1631 889.4741 916.1750 953.4967 959.3230 973.5639 989.6230 993.0152 996.1338 1002.1463 1028.7476 1031.7264 1057.8553 1089.9527 1110.9775 1139.3168 1175.4938 1181.1343 1193.1296 1201.5470 1209.9434 1244.9984 1255.4997 1295.9447 1325.5579 1358.6325 1374.2841 1383.6700 1385.0553 1393.4982 1420.4004 1441.7899 1445.8302 1462.3815 1469.9503 1479.4187 1576.6956 1592.7164 1599.3571 1602.6421 1623.8544 3001.4632 3091.3957 3128.6596 3132.2940 3141.4386 3153.6523 3160.4031 3169.3077 3185.8380 3187.9040 3196.5427 1.3082 5.6791 7.2731 4.7347 6.2415 6.9442 8.6131 3.0864 6.6554 9.2121 6.1160 6.1267 5.7908 7.0590 7.7739 7.4220 7.5087 5.2310 5.6892 3.1736 4.0405 5.3828 5.3517 5.3368 5.9794 3.9471 4.1087 4.1833 5.1498 5.7926 7.4984 6.6167 7.3367 2.1856 6.0694 7.0930 4.9832 10.8651 1.7723 1.2545 1.4680 6.6437 4.4359 1.4803 1.6489 3.8351 1.3884 5.5843 1.4776 1.3275 1.7614 2.0121 1.6633 2.0075 1.5681 4.4185 1.3973 1.0514 2.4315 1.3906 8.0662 7.1065 1.8596 3.6111 3.1965 1.4062 5.7299 9.2828 7.1998 1.3087 10.3364 5.5881 2.2784 1.0841 1.0875 2.8593 2.2250 8.8815 6.4367 7.5436 6.1512 8.6189 1.0373 1.0978 1.0997 1.0859 1.0890 1.0942 1.0905 1.0997 1.0927 1.0959 1.0959 0.0013 0.0033 0.0064 0.0053 0.0098 0.0150 0.0250 0.0133 0.0535 0.1159 0.0841 0.1001 0.1433 0.2440 0.3678 0.4173 0.4750 0.3601 0.4489 0.3058 0.3929 0.6358 0.6739 0.7745 0.9018 0.6196 0.7643 0.8313 1.1051 1.2910 1.8265 1.6503 1.9651 0.6170 1.7537 2.1150 1.6244 3.6683 0.6083 0.5217 0.6290 2.8760 2.0678 0.7321 0.8833 2.0795 0.7753 3.2223 0.8584 0.7761 1.0422 1.2546 1.0432 1.3236 1.0976 3.2132 1.0686 0.8560 1.9986 1.1664 6.8612 6.1296 1.6982 3.3536 3.1630 1.4558 6.2316 10.3296 8.1215 1.4792 11.8258 6.6425 2.7905 1.3352 1.3702 3.6401 2.8692 13.0087 9.6204 11.3689 9.3086 13.3904 5.5061 6.1811 6.3423 6.2770 6.3321 6.4119 6.4173 6.5083 6.5341 6.5618 6.5977 1.5988 0.7538 0.9852 1.4303 0.7205 2.4454 1.5720 3.2701 4.5843 3.8724 3.6833 0.3361 1.6101 0.3147 2.1817 2.1438 0.3129 0.4456 3.8838 1.6637 7.2893 4.1714 3.8180 2.4300 7.3623 24.4873 19.5945 2.5348 11.8806 2.5843 18.9762 1.9000 13.0659 36.0348 21.7321 8.6020 1.1730 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