Gaussian 09 GINC-KIMIK2070 CBGUSER 000290272 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5097.inp" -scrdir="/scratch/" chk=000290272.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 000290272 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 13 13 9 10 8 21 11 25 12 9 12 13 7 12 18 8 10 14 9 15 16 11 17 19 20 22 23 24 1.4488 1.4698 1.3988 0.9907 1.4297 0.9829 1.2177 1.477 1.4303 1.4848 1.4743 1.4187 1.0163 1.5698 1.5585 1.1096 1.5665 1.113 1.1065 1.5316 1.113 1.107 1.1062 1.1086 1.1026 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 11 9 9 12 7 7 12 6 6 6 8 8 10 2 2 2 7 7 9 1 1 1 5 5 8 1 1 1 7 7 11 3 3 3 10 10 19 4 4 5 5 5 5 22 22 23 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 10 21 25 12 13 13 12 18 18 8 10 14 10 14 14 7 9 15 9 15 15 5 8 16 8 16 16 7 11 17 11 17 17 10 19 20 19 20 20 5 6 6 22 23 24 23 24 24 109.6447 112.0107 110.1344 119.1173 116.7068 116.35 120.2858 119.3936 118.4797 107.4249 111.6158 110.5422 100.01 113.4837 113.2522 116.0687 116.2151 103.1187 97.6395 112.4689 111.7673 110.5131 102.1496 105.326 108.9441 112.1426 117.1507 104.843 107.4994 104.7827 116.3384 112.0091 110.4468 109.4211 102.9588 110.164 112.5422 111.508 109.9174 123.2813 120.3534 116.0436 109.9657 109.0843 112.3578 107.7508 108.2197 109.3525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 9 21 21 21 25 25 25 12 12 12 13 13 13 9 9 13 13 9 9 9 12 12 12 12 12 12 18 18 18 7 7 18 18 6 6 6 10 10 10 14 14 14 6 6 6 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 1 1 1 7 7 7 17 17 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 8 8 8 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 8 16 7 11 17 7 9 15 10 19 20 1 8 16 1 8 16 4 6 4 6 22 23 24 22 23 24 8 10 14 8 10 14 4 5 4 5 2 9 15 2 9 15 2 9 15 1 11 17 1 11 17 1 11 17 1 5 16 1 5 16 1 5 16 3 19 20 3 19 20 3 19 20 86.0921 -29.7005 -152.5886 -0.8642 -125.2536 117.2283 57.392 -56.5523 -179.1805 70.2906 -169.8253 -52.6386 -65.396 46.0733 177.4152 82.7019 -165.8288 -34.4869 170.0618 -16.4441 21.8533 -164.6526 -174.7252 67.3101 -54.12 -25.7371 -143.7018 94.8681 -48.3179 60.3648 -172.6247 147.3603 -103.9571 23.0534 -168.3269 17.975 -3.8639 -177.562 -54.2254 69.9547 -172.6344 -170.8066 -46.6266 70.7844 68.278 -167.542 -50.131 -82.6311 35.9439 164.3005 30.7614 149.3364 -82.3071 151.8433 -89.5817 38.7748 171.3391 54.411 -74.1884 47.2651 -69.663 161.7376 -70.6894 172.3825 43.7831 -95.3575 150.827 26.7697 147.526 33.7105 -90.3469 18.4128 -95.4027 140.54 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5045 LenP2D= 17728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.51D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00287 0.00368 0.00686 0.00810 0.01009 0.01031 0.01152 0.01794 0.02140 0.03553 0.03785 0.03893 0.04264 0.04841 0.05024 0.05229 0.05429 0.05515 0.06065 0.07127 0.07187 0.07536 0.07743 0.08253 0.09207 0.09992 0.10618 0.11897 0.13591 0.13889 0.15333 0.15510 0.15894 0.15988 0.16074 0.16184 0.17432 0.19156 0.21128 0.22541 0.23504 0.24596 0.24946 0.25204 0.25750 0.29310 0.31833 0.32292 0.32350 0.32654 0.32717 0.32771 0.32994 0.33014 0.33085 0.33409 0.33443 0.34214 0.35758 0.36551 0.37992 0.40667 0.43614 0.44763 0.45216 0.49412 0.51105 0.87943 RFO step: Lambda=-2.75135146D-08. 1 2 0.00082453 0.00000099 0.00000405 0.00000394 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 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 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 2.81689 2.88210 2.72327 1.87621 2.76765 1.87646 2.39192 2.76541 2.66524 2.78468 2.79458 2.65973 1.92683 2.94460 2.93086 2.07918 2.93880 2.07922 2.07630 2.89457 2.09198 2.08636 2.09396 2.08024 2.08775 2.08988 1.86107 1.90496 1.86830 2.10412 2.08400 2.07717 2.14759 2.11348 2.00760 1.84789 1.98823 1.91472 1.76351 1.97621 1.96676 2.02781 2.03944 1.84880 1.69582 1.93965 1.91048 1.97194 1.77850 1.86022 1.92453 1.91792 2.00762 1.81940 1.87445 1.85477 2.06329 1.92819 1.90993 1.91835 1.84007 1.94168 1.93150 1.92599 1.90467 2.15879 2.12509 1.99892 1.88404 1.92951 1.93661 1.90359 1.90262 1.90692 1.49471 -0.56983 -2.68032 0.01602 -2.18677 2.05367 0.83479 -1.15266 2.99776 0.94715 3.02933 -1.19141 -1.28658 0.69072 2.92160 1.65092 -2.65496 -0.42408 3.07662 -0.09432 0.13833 -3.03261 -3.08668 1.11571 -1.00291 -0.14601 -2.22680 1.93776 -0.77943 1.14249 -2.91759 2.55358 -1.80768 0.41541 -3.01728 0.15303 -0.05646 3.11385 -0.96391 1.21229 -3.07917 -3.04100 -0.86480 1.12692 1.13458 -2.97240 -0.98068 -1.43233 0.64634 2.86488 0.54066 2.61933 -1.44531 2.65494 -1.54958 0.66897 3.05370 0.95560 -1.22492 0.88596 -1.21215 2.89052 -1.12913 3.05595 0.87543 -1.00054 -3.02588 1.14728 -3.05019 1.20766 -0.90237 1.00577 -1.01957 -3.12960 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 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-0.00010 -0.00003 0.00006 0.00000 0.00009 -0.00007 -0.00001 0.00008 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00011 -0.00007 -0.00001 0.00007 0.00013 -0.00001 0.00010 0.00006 0.00004 0.00007 -0.00007 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00006 0.00009 -0.00006 -0.00001 0.00001 -0.00003 -0.00007 0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00011 0.00009 0.00003 0.00000 0.00001 -0.00006 0.00008 -0.00001 0.00010 -0.00015 0.00005 0.00008 -0.00004 -0.00004 0.00003 -0.00004 0.00012 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00203 -0.00192 -0.00196 0.00003 0.00016 0.00027 -0.00022 -0.00030 -0.00023 0.00099 0.00091 0.00097 0.00060 0.00066 -0.00062 -0.00056 -0.00171 -0.00168 -0.00169 -0.00051 -0.00048 -0.00049 0.00044 0.00044 0.00035 -0.00036 -0.00037 -0.00045 -0.00068 -0.00074 0.00007 0.00001 0.00001 -0.00010 -0.00012 0.00006 -0.00004 -0.00006 0.00008 -0.00003 -0.00005 0.00001 -0.00012 -0.00009 0.00006 -0.00007 -0.00004 0.00009 -0.00004 -0.00001 -0.00007 -0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00001 0.00007 0.00002 0.00060 0.00048 0.00044 0.00068 0.00055 0.00052 0.00066 0.00053 0.00050 -0.00003 -0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00012 0.00009 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00012 0.00005 -0.00017 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00005 -0.00007 0.00019 0.00002 -0.00009 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00010 0.00004 -0.00004 0.00004 -0.00006 -0.00007 0.00008 0.00011 -0.00004 -0.00006 -0.00002 -0.00006 0.00000 -0.00008 -0.00001 -0.00007 0.00011 0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00007 0.00004 0.00008 -0.00004 0.00001 0.00007 -0.00005 0.00003 -0.00001 -0.00004 -0.00001 -0.00112 -0.00108 -0.00110 -0.00043 -0.00056 -0.00057 -0.00022 -0.00008 -0.00019 -0.00040 -0.00026 -0.00037 -0.00005 0.00001 0.00013 0.00019 -0.00091 -0.00096 -0.00095 -0.00109 -0.00114 -0.00113 -0.00021 -0.00028 -0.00015 -0.00010 -0.00017 -0.00004 0.00020 0.00014 0.00010 0.00005 0.00012 0.00009 0.00010 -0.00002 -0.00005 -0.00004 0.00008 0.00005 0.00005 0.00013 0.00029 0.00014 0.00007 0.00023 0.00008 -0.00003 0.00013 -0.00002 0.00012 -0.00004 0.00006 0.00014 -0.00001 0.00008 0.00013 -0.00002 0.00008 0.00015 0.00029 0.00023 0.00001 0.00015 0.00008 0.00014 0.00028 0.00021 -0.00007 -0.00027 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00010 -0.00011 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00009 0.00000 -0.00002 0.00007 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00018 0.00004 0.00015 -0.00001 0.00009 0.00006 -0.00004 -0.00001 0.00012 0.00002 -0.00010 0.00002 -0.00005 0.00002 -0.00007 0.00009 -0.00009 0.00001 0.00003 0.00007 -0.00003 -0.00001 0.00008 -0.00006 -0.00004 0.00007 0.00000 0.00006 -0.00004 -0.00002 -0.00005 -0.00006 0.00000 -0.00002 0.00004 -0.00004 0.00008 0.00006 0.00000 -0.00006 0.00001 -0.00011 0.00016 0.00006 -0.00010 -0.00003 0.00005 -0.00005 0.00001 -0.00003 -0.00003 0.00000 -0.00316 -0.00300 -0.00306 -0.00040 -0.00039 -0.00030 -0.00043 -0.00038 -0.00042 0.00059 0.00064 0.00061 0.00055 0.00067 -0.00049 -0.00037 -0.00262 -0.00264 -0.00264 -0.00160 -0.00162 -0.00163 0.00023 0.00016 0.00020 -0.00046 -0.00053 -0.00049 -0.00049 -0.00060 0.00017 0.00006 0.00013 -0.00001 -0.00002 0.00004 -0.00009 -0.00010 0.00016 0.00002 0.00001 0.00014 0.00017 0.00005 0.00013 0.00016 0.00003 0.00006 0.00009 -0.00003 0.00005 -0.00005 0.00000 0.00012 0.00003 0.00007 0.00015 0.00005 0.00009 0.00075 0.00077 0.00067 0.00069 0.00070 0.00060 0.00080 0.00081 0.00071 2.81682 2.88184 2.72327 1.87622 2.76763 1.87649 2.39188 2.76540 2.66515 2.78457 2.79456 2.65977 1.92682 2.94457 2.93089 2.07918 2.93889 2.07922 2.07628 2.89464 2.09200 2.08634 2.09396 2.08025 2.08774 2.08991 1.86105 1.90494 1.86812 2.10415 2.08415 2.07717 2.14768 2.11354 2.00755 1.84789 1.98834 1.91474 1.76341 1.97623 1.96671 2.02783 2.03937 1.84890 1.69573 1.93966 1.91051 1.97201 1.77847 1.86021 1.92461 1.91786 2.00758 1.81947 1.87445 1.85483 2.06325 1.92817 1.90988 1.91829 1.84007 1.94167 1.93154 1.92595 1.90476 2.15885 2.12510 1.99886 1.88405 1.92940 1.93678 1.90365 1.90252 1.90689 1.49477 -0.56988 -2.68031 0.01598 -2.18680 2.05367 0.83164 -1.15566 2.99470 0.94674 3.02893 -1.19171 -1.28701 0.69034 2.92118 1.65152 -2.65431 -0.42347 3.07717 -0.09365 0.13784 -3.03299 -3.08929 1.11308 -1.00555 -0.14761 -2.22842 1.93614 -0.77920 1.14265 -2.91739 2.55311 -1.80822 0.41492 -3.01777 0.15243 -0.05629 3.11391 -0.96378 1.21228 -3.07919 -3.04096 -0.86489 1.12682 1.13474 -2.97238 -0.98067 -1.43219 0.64651 2.86493 0.54079 2.61949 -1.44528 2.65500 -1.54949 0.66893 3.05375 0.95555 -1.22493 0.88608 -1.21212 2.89059 -1.12898 3.05600 0.87553 -0.99978 -3.02511 1.14794 -3.04950 1.20836 -0.90178 1.00657 -1.01875 -3.12889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004026 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395381e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 13 13 9 10 8 21 11 25 12 9 12 13 7 12 18 8 10 14 9 15 16 11 17 19 20 22 23 24 1.4906 1.5251 1.4411 0.9929 1.4646 0.993 1.2657 1.4634 1.4104 1.4736 1.4788 1.4075 1.0196 1.5582 1.5509 1.1003 1.5551 1.1003 1.0987 1.5317 1.107 1.1041 1.1081 1.1008 1.1048 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 11 9 9 12 7 7 12 6 6 6 8 8 10 2 2 2 7 7 9 1 1 1 5 5 8 1 1 1 7 7 11 3 3 3 10 10 19 4 4 5 5 5 5 22 22 23 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 13 13 13 10 21 25 12 13 13 12 18 18 8 10 14 10 14 14 7 9 15 9 15 15 5 8 16 8 16 16 7 11 17 11 17 17 10 19 20 19 20 20 5 6 6 22 23 24 23 24 24 106.6313 109.1464 107.0456 120.5571 119.4044 119.0133 123.0478 121.0937 115.0267 105.8764 113.917 109.7055 101.0416 113.2287 112.6872 116.1852 116.8515 105.9287 97.1633 111.1337 109.4625 112.9839 101.9006 106.5827 110.2677 109.8886 115.0282 104.2438 107.3983 106.2704 118.2178 110.4772 109.4312 109.9131 105.4282 111.2503 110.6668 110.3512 109.1297 123.6895 121.7587 114.5298 107.9474 110.5527 110.9598 109.0674 109.0123 109.2584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 9 21 21 21 25 25 25 12 12 12 13 13 13 9 9 13 13 9 9 9 12 12 12 12 12 12 18 18 18 7 7 18 18 6 6 6 10 10 10 14 14 14 6 6 6 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 1 1 1 7 7 7 17 17 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 10 10 10 8 8 8 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 5 8 16 7 11 17 7 9 15 10 19 20 1 8 16 1 8 16 4 6 4 6 22 23 24 22 23 24 8 10 14 8 10 14 4 5 4 5 2 9 15 2 9 15 2 9 15 1 11 17 1 11 17 1 11 17 1 5 16 1 5 16 1 5 16 3 19 20 3 19 20 3 19 85.6407 -32.6488 -153.5711 0.9178 -125.2928 117.6665 47.8301 -66.0424 171.7591 54.2676 173.5676 -68.2629 -73.7156 39.5756 167.3955 94.5909 -152.1179 -24.298 176.2773 -5.4042 7.9256 -173.7559 -176.8536 63.9257 -57.4623 -8.3656 -127.5863 111.0257 -44.6579 65.4601 -167.1657 146.3093 -103.5727 23.8014 -172.8772 8.7682 -3.235 178.4105 -55.2282 69.4591 -176.4236 -174.2366 -49.5493 64.5679 65.0069 -170.3058 -56.1886 -82.0667 37.0324 164.1455 30.9777 150.0767 -82.8101 152.1167 -88.7843 38.3289 174.9641 54.7516 -70.183 50.7615 -69.4509 165.6145 -64.6944 175.0931 50.1585 -57.3265 -173.3699 65.7341 -174.7629 69.1937 -51.7022 57.6266 -58.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08589999999992 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645804 0.000000 3.183362 6.116325 0.000000 4.098382 4.266813 5.397467 0.000000 2.404230 2.929521 4.954221 2.332364 0.000000 3.088445 2.895959 4.296788 2.289404 2.416696 0.000000 2.400582 2.520064 3.772050 3.613776 2.818691 1.474262 0.000000 2.346985 1.398773 4.813353 4.089018 2.477411 2.454340 1.569802 0.000000 1.448837 2.519184 4.507433 3.636658 1.476976 2.796111 2.360500 1.566483 0.000000 1.469814 3.710833 2.417929 4.131647 3.102095 2.508998 1.558472 2.396583 2.385648 0.000000 2.420772 4.969933 1.429747 4.016754 3.705905 2.907060 2.625424 3.772135 3.484352 1.531638 0.000000 3.029329 3.248567 4.718698 1.217656 1.430313 1.418716 2.509145 2.894549 2.506626 3.079540 3.312689 0.000000 3.190035 4.247747 5.618747 2.810032 1.484771 3.744609 4.233760 3.847437 2.521341 4.195110 4.515805 2.477005 0.000000 3.353096 2.926978 4.123448 4.419993 3.887547 2.133696 1.109592 2.254701 3.385438 2.241738 3.172431 3.428838 5.325635 0.000000 2.706207 1.975333 5.042965 5.186580 3.453620 3.441358 2.244641 1.112964 2.232852 2.740290 4.257915 3.981220 4.703653 2.586902 0.000000 2.042263 3.017142 5.224004 4.476044 2.153522 3.882605 3.390901 2.293477 1.106471 3.267216 4.374461 3.446526 2.670024 4.344924 2.595996 0.000000 2.057633 4.185751 2.444871 5.236090 4.064191 3.465524 2.228810 2.843047 3.063519 1.112973 2.185322 4.160280 5.129747 2.507853 2.741153 3.734770 0.000000 3.975292 3.647760 4.563517 2.524420 3.339302 1.016304 2.162654 3.351112 3.808829 3.160745 3.228815 2.102549 4.561634 2.398243 4.262724 4.898395 4.038457 0.000000 3.356117 5.223319 1.994858 4.014017 4.233160 2.792088 2.762137 4.190717 4.195458 2.207113 1.106993 3.477077 5.155513 3.021563 4.739449 5.191990 2.798544 2.749798 0.000000 2.471558 5.203721 2.087667 3.462434 3.301716 3.039812 3.152350 4.087932 3.415512 2.193647 1.106239 2.955754 3.803978 3.919736 4.731551 4.238046 3.035544 3.425573 1.812058 0.000000 3.931679 0.990650 6.322680 3.549211 2.601631 2.569533 2.736272 1.994144 2.730809 4.005551 5.044890 2.704849 3.871573 3.240775 2.846120 3.327820 4.683791 3.250026 5.208535 5.127733 0.000000 4.082898 4.844227 6.136402 2.377698 2.134858 3.971735 4.787918 4.605796 3.456976 4.880158 4.964595 2.561883 1.108596 5.833422 5.565723 3.737006 5.901862 4.609901 5.438632 4.145142 4.270253 0.000000 3.754320 4.329851 6.494630 3.693073 2.119131 4.511043 4.859706 4.129565 2.839240 4.907234 5.440730 3.321465 1.102571 5.927214 4.866232 2.589172 5.737374 5.380666 6.126069 4.806304 4.010730 1.786044 0.000000 2.969965 4.958500 5.119296 3.405092 2.159694 4.208113 4.528258 4.282299 2.792318 4.094293 4.221076 3.057670 1.102159 5.634989 5.016947 2.855362 4.956107 5.011555 5.004176 3.401888 4.720102 1.791029 1.798835 0.000000 3.006399 6.334014 0.982927 5.720684 4.982260 4.791659 4.201908 4.975363 4.431597 2.688030 1.994448 5.006886 5.461650 4.695307 5.130252 4.968078 2.636637 5.211719 2.835655 2.320977 6.586463 6.072757 6.262477 4.816177 0.000000 1.0659203 0.7131745 0.6212065 -14.03418 -10.03497 -10.00032 -9.97760 -9.96759 -9.96352 -9.95112 -9.92935 -0.99987 -0.98022 -0.96029 -0.94393 -0.86824 -0.84789 -0.71408 -0.70303 -0.65201 -0.62582 -0.59109 -0.55560 -0.54054 -0.50184 -0.48626 -0.47509 -0.46348 -0.44815 -0.43093 -0.40948 -0.40269 -0.38858 -0.38196 -0.37688 -0.36610 -0.36247 -0.35545 -0.34272 -0.31515 -0.29283 -0.28082 -0.25890 -0.23634 -0.23504 -0.22822 -0.21382 -0.20852 -0.01968 0.02661 0.03781 0.04532 0.06455 0.07430 0.09159 0.09356 0.10234 0.10843 0.11274 0.11676 0.13141 0.13446 0.14719 0.16006 0.16373 0.17455 0.17596 0.17870 0.20330 0.21339 0.22012 0.23570 0.24021 0.24832 0.26828 0.28612 0.29223 0.30342 0.30836 0.31881 0.35045 0.35544 0.35975 0.36721 0.37717 0.38807 0.39061 0.39606 0.40247 0.43244 0.44332 0.44943 0.48462 0.50290 0.52130 0.53972 0.58417 0.60167 0.61192 0.63733 0.65460 0.68358 0.72185 0.74756 0.77571 0.78603 0.78893 0.82631 0.84864 0.85131 0.86907 0.89579 0.90233 0.93381 0.94318 0.95465 0.96901 0.97518 0.98998 1.01151 1.01933 1.05981 1.08008 1.09896 1.10039 1.11874 1.12171 1.14631 1.17942 1.20852 1.25078 1.25494 1.36471 1.46073 1.52054 1.65427 1.69708 1.77879 1.82766 22.36127 22.46385 22.49340 22.54925 22.56566 22.59383 22.63188 31.48946 31.49557 41.49049 41.53493 41.54911 41.55857 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 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4.405942 4.652736 3.165577 1.105916 5.764398 4.995663 2.785126 5.291218 5.111564 5.702174 4.098582 4.744882 1.796673 1.802659 0.000000 2.362011 5.958332 0.992982 5.350254 4.218307 4.492114 4.017937 4.582572 3.762917 2.562181 1.995897 4.546652 4.789135 4.744147 4.772030 4.270742 2.877059 5.071773 2.870866 2.428049 6.129452 5.380731 5.609415 4.212502 0.000000 1.0584131 0.7033200 0.6178559 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5042 LenP2D= 17723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.30D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.229697755803 -683.132343301196 0.097354454608 -683.414331527639 -0.281988226443 -683.444752121705 -0.030420594066 -683.488528423997 -0.043776302292 -683.491016813439 -0.002488389443 -683.491142041186 -0.000125227747 -683.491159109576 -0.000017068390 -683.491159899731 -0.000000790155 -683.491152256382 0.000007643348 -683.491152585469 -0.000000329086 -683.491152484710 0.000000100759 -683.491152643233 -0.000000158524 -683.491152650845 -0.000000007612 -683.491152651177 -0.000000000332 -683.491152651230 -0.000000000053 -683.491152651228 0.000000000003 -683.491152651 17 6.808464405192e+02 -3.422777473701e+03 1.147474480946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05484152e-01 4.83864870e-01 -4.69462209e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006666136 -0.004569681 -0.026819958 0.026650006 0.011942479 0.011974086 -0.027106985 -0.005967973 -0.005691042 0.027374969 -0.056753463 0.021583543 -0.002503520 -0.003553887 -0.001851610 -0.000378198 0.009292311 -0.017039893 -0.006645547 0.005768870 -0.005977812 -0.011371319 -0.001564872 -0.007193185 0.001751706 0.002945232 0.005559698 -0.000903390 0.003928835 0.011943053 -0.000749701 0.002261500 0.012489783 -0.018162290 0.051174387 -0.008174141 0.009033929 0.000404941 0.003499210 0.002781140 -0.003620313 -0.004598485 -0.003521517 -0.010747796 -0.000274856 0.005083182 -0.000458686 0.007276615 -0.000522090 -0.003509223 0.008923646 0.003560315 -0.004986327 0.001103441 0.005358068 0.001276817 -0.001327872 0.006285498 0.002308160 0.002803716 -0.001649245 -0.001643921 -0.000518379 -0.003609008 0.005189654 0.000507031 -0.000081743 0.000566948 -0.001414813 -0.003682699 0.000398590 -0.000947988 -0.000325425 -0.000082582 -0.005833790 0.056753463 0.012516751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.508117596476 -683.508141177362 -0.000023580885 -683.508141148245 0.000000029117 -683.508141408398 -0.000000260154 -683.508141428787 -0.000000020389 -683.508141438825 -0.000000010038 -683.508141439374 -0.000000000549 -683.508141439408 -0.000000000033 -683.508141439412 -0.000000000005 -683.508141439 9 6.804731118512e+02 -3.411238943262e+03 1.141792619369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.787381 -18.783437 -18.760515 -18.742170 -14.044700 -14.042522 -10.038972 -10.006018 -9.983114 -9.978396 -9.972608 -9.954714 -9.933056 -0.987282 -0.961061 -0.952261 -0.927398 -0.872189 -0.854457 -0.728307 -0.707392 -0.660588 -0.631908 -0.596930 -0.558084 -0.539111 -0.504529 -0.485001 -0.478351 -0.467301 -0.442733 -0.435446 -0.413023 -0.408004 -0.393067 -0.384962 -0.373580 -0.367048 -0.361427 -0.353309 -0.346198 -0.321728 -0.305284 -0.279869 -0.264481 -0.238848 -0.236232 -0.226276 -0.217226 -0.215411 -0.024647 0.010549 0.029050 0.046881 0.065882 0.073585 0.086775 0.089980 0.099659 0.103099 0.110138 0.121208 0.124252 0.127265 0.133654 0.144948 0.156927 0.165964 0.170358 0.174200 0.191609 0.200847 0.209629 0.225573 0.226641 0.235134 0.246883 0.275547 0.284741 0.292629 0.306394 0.316602 0.337619 0.350333 0.358302 0.364372 0.365082 0.382357 0.390526 0.395546 0.409943 0.423542 0.442238 0.453979 0.466799 0.488959 0.517772 0.524228 0.582971 0.605974 0.611873 0.634726 0.661785 0.691822 0.729936 0.749191 0.761458 0.779665 0.791208 0.816666 0.839486 0.862413 0.869700 0.887205 0.890728 0.908829 0.916268 0.957028 0.964908 0.974005 1.009717 1.020287 1.032271 1.057369 1.069584 1.079714 1.093216 1.099377 1.129039 1.159047 1.190723 1.209735 1.242099 1.253528 1.348875 1.451694 1.508618 1.641860 1.677030 1.751209 1.811931 22.358637 22.433990 22.493918 22.548200 22.559768 22.589779 22.622439 31.481630 31.484972 41.483541 41.524444 41.534762 41.551273 29.117555 29.117556 29.118902 29.117806 22.046231 22.045766 15.959088 15.959542 15.958035 15.957869 15.958258 15.958720 15.957492 2.091733 2.467343 2.532617 2.558516 2.335785 1.926122 1.868298 1.704538 1.580153 1.641503 1.700090 1.612329 1.522465 1.526817 1.536984 1.490793 1.281779 1.490998 1.499603 1.500810 1.427747 1.648595 1.455231 1.667083 1.416548 1.414423 1.489885 1.863746 2.098682 2.192311 2.180136 2.164414 2.310901 2.104798 2.353833 2.099964 2.206164 2.240672 2.057566 1.685073 1.447982 1.619498 1.617659 1.882961 1.295932 1.364387 1.799381 1.935420 1.445475 1.636258 1.950836 1.721109 1.465137 1.472753 1.690372 1.522338 1.509410 1.569069 1.608384 1.921004 1.621040 2.022200 1.667070 1.619750 2.140364 2.075341 1.428257 2.228987 1.849736 2.287924 2.027928 2.163987 1.890634 2.046681 2.725551 2.137381 2.277629 1.885057 1.648998 1.847148 2.108614 2.269363 2.824338 2.244837 1.775381 2.263382 2.117020 2.263222 2.384678 2.548526 2.500385 2.522488 2.645138 2.859162 2.672693 2.781694 2.823281 2.706476 2.823365 2.876584 2.759894 2.872435 2.886961 2.902525 2.776983 3.027560 2.979698 3.009105 2.879637 2.790401 2.891038 2.900134 2.660002 2.647791 2.657987 2.730504 2.984971 2.757385 2.787479 2.811357 2.861638 3.422880 3.974702 3.701532 4.752335 5.132262 5.130951 5.168083 57.401662 57.408570 57.409307 57.401071 57.398731 57.384915 57.373408 80.072709 80.075680 105.851471 105.844965 105.844357 105.844720 6.804731118512D+02 PT1911S 2018-04-12T13:51:59.000+02:00 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 O O O O N N C C C C C C C H H H H H H H H H H H H -0.226958 -0.405239 -0.429138 -0.233216 -0.144324 -0.392883 -0.287156 -0.146840 -0.169561 -0.066995 -0.339102 0.187330 -0.624843 0.279390 0.261812 0.266020 0.253348 0.325084 0.216126 0.222561 0.362395 0.275154 0.232416 0.237981 0.346639 0.00000 -14.04252 -10.03897 -10.00602 -9.98311 -9.97840 -9.97261 -9.95471 -9.93306 -0.98728 -0.96106 -0.95226 -0.92740 -0.87219 -0.85446 -0.72831 -0.70739 -0.66059 -0.63191 -0.59693 -0.55808 -0.53911 -0.50453 -0.48500 -0.47835 -0.46730 -0.44273 -0.43545 -0.41302 -0.40800 -0.39307 -0.38496 -0.37358 -0.36705 -0.36143 -0.35331 -0.34620 -0.32173 -0.30528 -0.27987 -0.26448 -0.23885 -0.23623 -0.22628 -0.21723 -0.21541 -0.02465 0.01055 0.02905 0.04688 0.06588 0.07358 0.08678 0.08998 0.09966 0.10310 0.11014 0.12121 0.12425 0.12727 0.13365 0.14495 0.15693 0.16596 0.17036 0.17420 0.19161 0.20085 0.20963 0.22557 0.22664 0.23513 0.24688 0.27555 0.28474 0.29263 0.30639 0.31660 0.33762 0.35033 0.35830 0.36437 0.36508 0.38236 0.39053 0.39555 0.40994 0.42354 0.44224 0.45398 0.46680 0.48896 0.51777 0.52423 0.58297 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13248 0.85925 0.95029 0.92380 0.98677 1.31538 1.08002 0.21121 0.47198 0.32874 1.13234 0.85942 0.94729 0.90505 1.04294 1.15889 1.24181 0.29365 0.39098 0.44350 1.13236 0.85948 0.94804 0.90666 1.12335 1.33158 0.97934 0.41201 0.52949 0.21511 1.13251 0.85921 0.97169 0.85365 1.09697 1.04473 1.24178 0.36733 0.29195 0.41890 1.15916 0.83115 0.81835 0.66556 1.11776 1.02726 0.94678 0.29062 0.20392 0.06423 1.15911 0.83122 0.81377 0.72417 1.08746 1.05079 0.98350 0.31742 0.24630 0.19252 1.17435 0.81410 0.73019 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0.288668 0.272166 0.271973 0.245641 0.330444 0.214236 0.220389 0.361667 0.279903 0.232002 0.237603 0.356278 0.00000 3.63256008e-04 8.19575734e-01 -8.62184368e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 2.0832 -0.0219 2.0833 -90.2760 -86.3454 -68.6774 -4.8687 -9.1863 5.7962 -8.5098 -4.5791 13.0889 -4.8687 -9.1863 5.7962 53.5914 -21.4959 7.6293 -21.7474 14.6286 -1.7373 -2.6014 -3.2265 -15.4263 7.7819 -1558.1822 -861.9448 -498.8718 -85.4609 -39.6308 -69.9126 -12.8499 -15.3836 -5.1571 -412.1852 -289.6775 -222.9028 23.3371 -22.5597 17.4960 0 -683.5081414 6.266E-9 1.43E-5 -6.3268047,-3.4044508,9.7312555,-3.6197656,-6.8297804,4.3093538 C01 [X(C7H12N2O4)] 0.0003633 0.8195757 -0.0086218 @ -0.000007232 0.000018126 0.000026955 0.000011459 -0.000015037 -0.000031384 -0.000014459 -0.000013123 0.000010657 -0.000001041 0.000003732 -0.000010569 0.000026928 0.000000250 -0.000019646 -0.000016986 -0.000008969 -0.000021262 0.000021637 -0.000022751 0.000009900 -0.000002636 0.000024397 0.000009557 -0.000025173 -0.000004373 0.000008883 0.000029260 0.000005636 -0.000056627 0.000006209 -0.000002251 0.000012099 -0.000005905 -0.000012782 0.000030991 -0.000002195 0.000004200 0.000019695 -0.000003307 -0.000001344 -0.000003947 -0.000006585 0.000001225 0.000004772 0.000003685 0.000002399 0.000005144 -0.000005152 0.000001540 0.000003224 0.000013898 0.000000192 -0.000002796 -0.000004129 0.000010155 -0.000004060 -0.000005494 0.000000113 -0.000001969 -0.000008847 0.000009813 0.000016957 0.000000669 -0.000001633 0.000001156 -0.000016615 0.000010161 -0.000002226 -0.000001301 -0.000017569 -0.000000238 0.000013312 0.000007895 -0.000005265 176.08589999999992 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000290272 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5837.inp" -scrdir="/scratch/" chk=000290272-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290272 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000453 0.000094 0.025323 0.007859 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.408821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.4650556592 154 360 154 50 50 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 25 25 25 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 0 176.08589999999992 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719430 0.000000 2.834375 6.124825 0.000000 4.308789 4.233021 5.443829 0.000000 2.463137 2.976683 4.621920 2.360461 0.000000 3.136949 2.889748 4.373847 2.336332 2.370321 0.000000 2.428066 2.546873 3.892421 3.692914 2.806443 1.478825 0.000000 2.365701 1.441091 4.757268 4.107357 2.477236 2.423987 1.558215 0.000000 1.490632 2.553380 4.211542 3.674963 1.463394 2.741396 2.334709 1.555148 0.000000 1.525143 3.756684 2.453440 4.329567 3.145479 2.540088 1.550946 2.399827 2.418555 0.000000 2.463606 5.042838 1.464578 4.334671 3.777482 3.000018 2.645410 3.789757 3.520769 1.531741 0.000000 3.170938 3.211725 4.674155 1.265750 1.410386 1.407467 2.537325 2.875009 2.495860 3.206087 3.526145 0.000000 3.388250 4.155399 5.375635 2.841551 1.473589 3.731179 4.265525 3.809985 2.535840 4.384809 4.803549 2.485293 0.000000 3.375455 2.914879 4.441197 4.454742 3.857837 2.120082 1.100256 2.234043 3.355250 2.220887 3.175162 3.420283 5.328267 0.000000 2.622818 2.039032 4.955835 5.191573 3.420095 3.399625 2.207922 1.100274 2.183877 2.664575 4.188431 3.944924 4.639444 2.574359 0.000000 2.089031 2.984957 4.885168 4.461805 2.107772 3.803993 3.356537 2.251990 1.098731 3.319828 4.432548 3.393480 2.618159 4.306887 2.537667 0.000000 2.120766 4.197056 2.683482 5.412037 4.108317 3.469942 2.198236 2.831980 3.113705 1.107030 2.167941 4.262154 5.326854 2.456855 2.656023 3.825058 0.000000 4.037868 3.628133 4.788233 2.510292 3.278328 1.019636 2.187240 3.331580 3.759291 3.208172 3.344071 2.057871 4.530289 2.414034 4.244796 4.822886 4.062635 0.000000 3.438616 5.535294 2.055296 4.883547 4.656817 3.357290 2.996564 4.370810 4.412574 2.181482 1.104052 4.167731 5.773368 3.156344 4.710766 5.375172 2.503994 3.411785 0.000000 2.754348 5.065385 2.132888 3.446336 3.315136 2.652248 2.865645 3.976088 3.503272 2.180506 1.108076 2.863380 4.202567 3.549045 4.616653 4.450428 3.092122 2.924757 1.802381 0.000000 4.020606 0.992850 6.260817 3.470342 2.708398 2.464058 2.664164 2.000261 2.800835 3.998479 5.069201 2.631322 3.850105 3.086917 2.871032 3.368838 4.634569 3.090776 5.542026 4.890520 0.000000 4.230197 4.725346 5.870359 2.332667 2.093553 3.905334 4.766593 4.534153 3.434474 5.010164 5.206342 2.509263 1.100815 5.777155 5.473753 3.672140 6.036699 4.512165 6.092741 4.413703 4.207075 0.000000 3.958254 4.124451 6.253222 3.641003 2.129578 4.421525 4.824839 4.029308 2.862190 5.065970 5.702120 3.259975 1.104788 5.845965 4.753799 2.572114 5.907058 5.263443 6.673915 5.202593 3.903847 1.796370 0.000000 3.230772 4.920609 4.927016 3.546294 2.135513 4.303896 4.666170 4.304083 2.823404 4.405942 4.652737 3.165578 1.105916 5.764398 4.995663 2.785127 5.291218 5.111564 5.702175 4.098582 4.744882 1.796673 1.802658 0.000000 2.362012 5.958332 0.992982 5.350255 4.218308 4.492115 4.017938 4.582573 3.762917 2.562181 1.995898 4.546653 4.789136 4.744148 4.772031 4.270743 2.877060 5.071774 2.870867 2.428050 6.129453 5.380731 5.609415 4.212503 0.000000 C7H12N2O4 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 0 176.08589999999992 AuxInfo=1/0/N:13,11,10,7,8,9,12,6,5,3,2,4,1/CRV:7.3,12.1/rA:25OOOO1NNCCCCCC3CHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s1s5s8;s1s7;s3s10;s4s5s6;s5;s7;s8;s9;s10;s6;s11;s11;s2;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0584132 0.7033199 0.6178559 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= 5253 NPrTT= 26874 LenC2= 5042 LenP2D= 17723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.30D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.251171336054 -683.099872267429 0.151299068625 -683.424925314628 -0.325053047199 -683.458480184734 -0.033554870106 -683.503457448116 -0.044977263382 -683.507879485384 -0.004422037268 -683.508123902771 -0.000244417387 -683.508148968491 -0.000025065720 -683.508151568731 -0.000002600241 -683.508162905344 -0.000011336613 -683.508162940249 -0.000000034905 -683.508163104887 -0.000000164638 -683.508163216232 -0.000000111345 -683.508163233380 -0.000000017148 -683.508163234062 -0.000000000682 -683.508163234069 -0.000000000007 -683.508163234062 0.000000000007 -683.508163234 17 6.804731063561e+02 -3.411238817855e+03 1.141792492606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.67D-15 1.28D-09 XBig12= 1.08D+02 4.60D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 3.10D+01 1.17D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 1.27D-01 3.54D-02. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 5.85D-05 6.58D-04. 52 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 6.86D-09 8.77D-06. 3 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 1.03D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 6.67D-15 1.28D-09 XBig12= 3.51D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.637 -7.926 92.491 -1.721 -0.677 94.221 157.313 -20.470 157.351 5.402 -9.478 170.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.500S 2018-04-12T13:56:26.000+02:00 -18.78741 -18.78345 -18.76050 -18.74217 -14.04470 -14.04252 -10.03896 -10.00603 -9.98312 -9.97840 -9.97261 -9.95470 -9.93305 -0.98729 -0.96106 -0.95227 -0.92739 -0.87219 -0.85446 -0.72831 -0.70739 -0.66059 -0.63190 -0.59693 -0.55808 -0.53911 -0.50453 -0.48501 -0.47835 -0.46730 -0.44273 -0.43544 -0.41302 -0.40800 -0.39307 -0.38496 -0.37358 -0.36705 -0.36143 -0.35331 -0.34620 -0.32174 -0.30529 -0.27986 -0.26449 -0.23886 -0.23623 -0.22627 -0.21723 -0.21541 -0.02465 0.01055 0.02904 0.04688 0.06588 0.07359 0.08677 0.08999 0.09966 0.10311 0.11014 0.12121 0.12426 0.12726 0.13366 0.14495 0.15693 0.16595 0.17036 0.17421 0.19161 0.20084 0.20961 0.22558 0.22664 0.23514 0.24688 0.27556 0.28473 0.29260 0.30641 0.31660 0.33762 0.35033 0.35832 0.36435 0.36507 0.38235 0.39053 0.39555 0.40997 0.42354 0.44222 0.45398 0.46680 0.48896 0.51774 0.52425 0.58300 0.60600 0.61188 0.63475 0.66179 0.69183 0.72996 0.74920 0.76147 0.77969 0.79125 0.81669 0.83947 0.86241 0.86970 0.88721 0.89072 0.90883 0.91628 0.95702 0.96491 0.97401 1.00972 1.02026 1.03227 1.05738 1.06961 1.07971 1.09321 1.09939 1.12905 1.15907 1.19074 1.20975 1.24211 1.25353 1.34887 1.45170 1.50861 1.64188 1.67705 1.75119 1.81190 22.35864 22.43400 22.49392 22.54820 22.55977 22.58978 22.62244 31.48163 31.48498 41.48356 41.52443 41.53474 41.55127 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 O O O O N N C C C C C C C H H H H H H H H H H H H -0.259716 -0.415844 -0.437446 -0.278801 -0.124558 -0.406073 -0.268342 -0.143660 -0.154750 -0.061474 -0.331996 0.190672 -0.618939 0.288714 0.272206 0.271977 0.245663 0.330424 0.214174 0.220328 0.361660 0.279899 0.232004 0.237620 0.356259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.259716 -0.054183 -0.081186 -0.278801 -0.124558 -0.075649 0.020372 0.128546 0.117227 0.184189 0.102506 0.190672 0.130583 0.00000 8.13171595e-02 8.02253700e-01 -1.48028727e-01 9.96369519e+01 -7.92597547e+00 9.24907766e+01 -1.72060731e+00 -6.76538395e-01 9.42213851e+01 -15.8185 -8.8054 -7.5500 -0.0007 0.0002 0.0004 54.0950 92.0205 94.5565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0674 91.9504 94.5418 106.7831 130.3768 161.9896 187.7106 234.8808 300.8185 319.0699 355.5222 381.8536 426.9210 452.6006 462.6566 480.1839 514.7315 546.8561 574.0407 605.2350 689.7225 716.1873 737.7044 782.7745 846.6812 856.8792 902.7817 933.2606 959.6939 976.2460 1004.3237 1047.5027 1066.5482 1103.3024 1109.1616 1125.5142 1151.2227 1177.5860 1180.4609 1220.5974 1228.1604 1252.0116 1260.0179 1275.4887 1286.3569 1296.8368 1337.2512 1343.0257 1377.6124 1386.9780 1392.8561 1406.3100 1440.5600 1462.0647 1484.4703 1487.9725 1636.8013 2980.9361 2986.2588 3015.9785 3064.2530 3070.1918 3087.9693 3101.8644 3114.6311 3118.9498 3533.5112 3538.1558 3584.1275 4.8778 2.5421 3.3753 2.0466 2.0208 3.7182 1.8794 6.1084 4.0633 3.4007 2.0332 5.1057 5.3094 2.9775 1.4799 3.1510 1.4261 3.8034 4.1165 4.4617 6.0161 7.3061 4.0247 5.0273 3.5094 3.5547 3.4833 4.0104 2.3250 2.2836 4.3234 2.4830 2.0859 1.9745 2.1660 1.3119 1.8641 1.4825 3.0575 1.7832 1.4304 1.6166 1.6908 1.5876 1.5883 1.3091 1.4560 1.2260 1.2321 1.2877 1.4875 1.5280 1.4858 1.0915 1.1007 1.0684 6.2372 1.0352 1.0636 1.0845 1.1026 1.1009 1.0888 1.0875 1.0917 1.0977 1.0651 1.0654 1.0783 0.0084 0.0127 0.0178 0.0137 0.0202 0.0575 0.0390 0.1986 0.2166 0.2040 0.1514 0.4386 0.5702 0.3594 0.1866 0.4281 0.2226 0.6701 0.7992 0.9629 1.6862 2.2080 1.2905 1.8149 1.4823 1.5378 1.6726 2.0580 1.2616 1.2823 2.5693 1.6052 1.3980 1.4161 1.5700 0.9791 1.4556 1.2112 2.5103 1.5653 1.2713 1.4930 1.5816 1.5217 1.5485 1.2972 1.5340 1.3029 1.3777 1.4595 1.7002 1.7804 1.8167 1.3748 1.4291 1.3937 9.8454 5.4197 5.5885 5.8123 6.0996 6.1139 6.1171 6.1651 6.2398 6.2915 7.8350 7.8582 8.1611 1.5707 1.0888 8.8301 1.3971 0.7137 3.6229 21.8293 8.9760 5.2945 3.3737 77.8653 3.1662 2.1840 42.6929 75.8923 28.9367 92.0479 29.1803 34.6174 37.9619 11.2386 19.6218 21.2921 0.8216 38.8240 93.5582 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