Gaussian 09 GINC-KIMIK2028 CBGUSER 000255601 EM64L-G09RevD.01 13-Feb-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 240.17599999999987 0 1 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6490.inp" -scrdir="/scratch/" chk=000255601.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255601 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 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 5 6 6 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 6 7 20 5 7 25 7 11 19 8 9 11 21 22 23 24 12 13 14 15 26 16 27 18 28 17 29 17 30 31 19 32 33 1.2079 1.4155 1.4204 1.0215 1.3744 1.4322 1.0374 1.3165 1.4445 1.3075 1.3565 1.4897 1.4729 1.0881 1.1011 1.1031 1.1013 1.4046 1.4064 1.4714 1.3975 1.0888 1.3962 1.0886 1.342 1.0941 1.398 1.0892 1.3993 1.0892 1.0885 1.4689 1.0946 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 11 6 6 6 22 22 23 12 12 13 1 1 4 10 10 15 10 10 16 10 10 18 12 12 17 13 13 17 15 15 16 14 14 19 5 5 18 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 7 20 20 7 25 25 11 19 8 9 9 3 4 4 11 21 21 22 23 24 23 24 24 13 14 14 4 8 8 15 26 26 16 27 27 18 28 28 17 29 29 17 30 30 16 31 31 19 32 32 18 33 33 117.7824 121.3992 120.8089 116.4377 121.4333 114.2881 120.7531 119.1414 119.6998 115.3552 124.9448 118.1859 124.0271 117.6461 122.5805 122.1554 115.2639 112.2303 111.5532 112.1911 106.4067 107.7068 106.3853 119.5542 121.1575 119.2853 119.3798 125.4919 115.1258 120.0611 120.0298 119.9061 120.0588 120.0464 119.8931 123.3718 114.821 121.8046 120.2286 119.8053 119.9661 120.2211 119.8605 119.9183 119.8737 120.0946 120.0316 121.8538 121.9799 116.1651 117.2623 126.0383 116.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 20 6 6 20 20 7 25 5 5 25 25 11 11 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 21 21 13 13 14 14 12 12 14 14 12 12 13 13 10 10 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 14 14 32 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 11 11 19 19 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 8 9 8 9 3 4 3 4 19 19 2 4 2 4 2 3 1 8 18 33 11 21 11 21 22 23 24 22 23 24 1 4 1 4 15 26 15 26 16 27 16 27 18 28 18 28 17 29 17 29 17 30 17 30 19 32 19 32 16 31 16 31 15 31 15 31 5 33 5 33 -0.4487 179.6951 -179.3388 0.805 174.649 -0.9261 -6.454 177.9709 167.719 20.3375 28.9206 -155.2187 178.6158 -5.5235 2.1088 -173.4884 178.7038 -1.8309 175.9985 -3.8398 0.5778 -179.5835 -179.5807 0.258 -60.7193 179.9725 60.7183 119.4331 0.1249 -119.1293 179.9418 0.5141 0.0927 -179.3349 0.2403 -179.1285 179.6177 0.2489 -0.5584 179.911 -179.9476 0.5218 41.2231 -139.3496 -139.3978 40.0294 0.1611 -179.7968 179.5308 -0.4271 0.4766 -179.6208 -179.9921 -0.0895 -179.9325 0.4938 0.6792 -178.8945 -0.2462 179.8691 179.7116 -0.1731 -0.0734 179.8114 -179.976 -0.0912 -178.8948 0.9588 0.7023 -179.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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= 10153 NPrTT= 52444 LenC2= 8002 LenP2D= 25519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00884 0.01124 0.01219 0.01266 0.01358 0.01539 0.01590 0.01741 0.01767 0.01786 0.01805 0.01964 0.01973 0.02041 0.02058 0.02076 0.02097 0.02109 0.02113 0.02117 0.02123 0.02145 0.02216 0.02811 0.03342 0.03759 0.05946 0.07263 0.07387 0.13603 0.15868 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16012 0.16019 0.16131 0.16207 0.19932 0.21951 0.22000 0.22033 0.22121 0.22265 0.23233 0.23531 0.23627 0.24331 0.24633 0.25008 0.25216 0.25479 0.27353 0.33196 0.33373 0.33544 0.33566 0.33683 0.34283 0.34305 0.34420 0.34845 0.34906 0.34937 0.34967 0.34986 0.35047 0.35301 0.35887 0.37489 0.41150 0.41425 0.41472 0.41663 0.41965 0.42385 0.44013 0.44964 0.45589 0.45954 0.47265 0.51184 0.52266 0.57869 0.61138 0.65343 0.90303 RFO step: Lambda=-4.28047562D-08. 1 2 0.00095307 0.00000040 0.00000056 0.00000053 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 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 2.39192 2.65100 2.62261 1.93829 2.60213 2.64189 1.94472 2.49614 2.71417 2.50681 2.60222 2.84970 2.80141 2.06407 2.09138 2.07976 2.09137 2.69776 2.69533 2.77183 2.66012 2.07035 2.66403 2.07352 2.60223 2.08073 2.67811 2.07067 2.67243 2.07017 2.07005 2.72790 2.07262 2.09175 2.08063 2.15648 2.04607 2.08726 2.17146 2.02446 2.06895 2.06409 2.06084 2.02977 2.19258 2.01472 2.19700 2.07146 2.13004 2.10372 2.04942 1.94194 1.92481 1.94258 1.88636 1.87959 1.88646 2.06006 2.15107 2.07205 2.11162 2.14266 2.02890 2.10765 2.09452 2.08102 2.11506 2.07809 2.09004 2.21785 2.01394 2.05139 2.10244 2.09023 2.09051 2.09512 2.09255 2.09551 2.08604 2.09760 2.09955 2.14338 2.11660 2.02320 2.10026 2.12200 2.06093 -0.00147 3.13923 3.14061 -0.00188 -3.13992 0.00140 0.00121 -3.14065 3.13906 -0.00206 -0.00298 3.13886 3.13818 -0.00316 0.00025 3.14157 3.14008 -0.00164 3.13998 -0.00147 0.00004 -3.14159 -3.14057 0.00099 -1.04689 -3.13999 1.04955 2.09373 0.00063 -2.09301 -3.14020 0.00152 0.00143 -3.14004 -0.00073 3.13957 3.14153 -0.00135 0.00089 -3.14085 -3.14134 0.00010 -0.00888 3.13342 3.13339 -0.00750 0.00002 3.14138 -3.14030 0.00107 -0.00033 3.14148 3.14141 0.00004 3.14055 -0.00153 -0.00177 3.13934 0.00057 -3.14124 -3.14080 0.00058 -0.00041 3.14140 3.14096 -0.00041 3.13773 -0.00400 -0.00340 3.13806 0.00005 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00002 0.00005 0.00008 -0.00005 0.00007 -0.00001 0.00001 -0.00018 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00020 -0.00014 -0.00005 0.00002 0.00004 -0.00010 0.00010 0.00003 0.00004 -0.00007 -0.00009 0.00003 0.00005 0.00001 -0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00010 0.00001 0.00009 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00007 -0.00004 0.00011 0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00011 -0.00015 0.00004 -0.00011 -0.00001 0.00013 -0.00011 0.00003 0.00010 0.00025 0.00022 0.00018 0.00002 -0.00002 0.00030 -0.00122 -0.00080 -0.00076 0.00059 0.00063 -0.00012 -0.00016 0.00017 0.00000 -0.00010 -0.00020 0.00000 -0.00004 -0.00016 -0.00020 0.00034 0.00035 0.00034 0.00050 0.00051 0.00050 -0.00012 0.00005 -0.00008 0.00010 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00007 -0.00005 -0.00009 -0.00036 -0.00028 -0.00034 -0.00027 -0.00001 -0.00013 -0.00001 -0.00014 -0.00001 -0.00012 0.00003 -0.00007 0.00003 -0.00004 -0.00005 -0.00012 -0.00003 -0.00012 0.00009 0.00001 0.00004 0.00013 0.00015 0.00023 -0.00027 -0.00017 -0.00020 -0.00010 2.39202 2.65093 2.62271 1.93832 2.60219 2.64191 1.94476 2.49622 2.71412 2.50688 2.60221 2.84970 2.80123 2.06405 2.09136 2.07976 2.09134 2.69777 2.69529 2.77180 2.66007 2.07033 2.66404 2.07350 2.60221 2.08072 2.67809 2.07066 2.67238 2.07015 2.07003 2.72790 2.07261 2.09173 2.08057 2.15668 2.04593 2.08721 2.17148 2.02450 2.06886 2.06419 2.06087 2.02981 2.19251 2.01463 2.19704 2.07152 2.13005 2.10369 2.04945 1.94197 1.92478 1.94257 1.88635 1.87958 1.88648 2.06006 2.15108 2.07204 2.11152 2.14267 2.02899 2.10764 2.09454 2.08101 2.11506 2.07811 2.09002 2.21778 2.01391 2.05150 2.10247 2.09021 2.09051 2.09513 2.09257 2.09549 2.08602 2.09765 2.09951 2.14349 2.11646 2.02324 2.10014 2.12199 2.06105 -0.00158 3.13926 3.14071 -0.00163 -3.13971 0.00158 0.00123 -3.14067 3.13935 -0.00328 -0.00378 3.13810 3.13877 -0.00254 0.00014 3.14141 3.14025 -0.00164 3.13988 -0.00167 0.00004 3.14155 -3.14072 0.00079 -1.04655 -3.13964 1.04990 2.09423 0.00114 -2.09251 -3.14032 0.00157 0.00135 -3.13995 -0.00070 3.13961 3.14159 -0.00129 0.00086 -3.14092 -3.14139 0.00001 -0.00924 3.13314 3.13305 -0.00776 0.00001 3.14125 -3.14031 0.00093 -0.00034 3.14137 3.14145 -0.00003 3.14058 -0.00158 -0.00181 3.13922 0.00053 -3.14136 -3.14071 0.00058 -0.00037 3.14153 3.14111 -0.00018 3.13747 -0.00417 -0.00359 3.13795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.003385 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.869535e-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 2 2 3 3 3 4 4 5 6 6 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 6 7 20 5 7 25 7 11 19 8 9 11 21 22 23 24 12 13 14 15 26 16 27 18 28 17 29 17 30 31 19 32 33 1.2657 1.4028 1.3878 1.0257 1.377 1.398 1.0291 1.3209 1.4363 1.3265 1.377 1.508 1.4824 1.0923 1.1067 1.1006 1.1067 1.4276 1.4263 1.4668 1.4077 1.0956 1.4097 1.0973 1.377 1.1011 1.4172 1.0958 1.4142 1.0955 1.0954 1.4435 1.0968 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 7 3 2 2 8 2 2 3 6 6 11 6 6 6 22 22 23 12 12 13 1 1 4 10 10 15 10 10 16 10 10 18 12 12 17 13 13 17 15 15 16 14 14 19 5 5 18 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 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 7 20 20 7 25 25 11 19 8 9 9 3 4 4 11 21 21 22 23 24 23 24 24 13 14 14 4 8 8 15 26 26 16 27 27 18 28 28 17 29 29 17 30 30 16 31 31 19 32 32 18 33 33 119.2114 123.5572 117.2313 119.5914 124.4154 115.9931 118.5422 118.2635 118.0772 116.2974 125.6254 115.4349 125.8791 118.6861 122.0425 120.5345 117.423 111.265 110.2836 111.3015 108.0803 107.6926 108.0862 118.0329 123.2472 118.7199 120.987 122.7655 116.2474 120.7593 120.0069 119.2338 121.1837 119.0655 119.7507 127.0736 115.3905 117.5359 120.4612 119.7616 119.7771 120.0416 119.8943 120.0641 119.5212 120.1835 120.2954 122.8068 121.2725 115.9207 120.3358 121.5817 118.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 20 20 6 6 20 20 7 25 5 5 25 25 11 11 7 7 3 3 2 2 9 9 2 2 2 8 8 8 6 6 21 21 13 13 14 14 12 12 14 14 12 12 13 13 10 10 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 14 14 32 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 5 5 7 7 7 7 7 7 11 11 19 19 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 8 9 8 9 3 4 3 4 19 19 2 4 2 4 2 3 1 8 18 33 11 21 11 21 22 23 24 22 23 24 1 4 1 4 15 26 15 26 16 27 16 27 18 28 18 28 17 29 17 29 17 30 17 30 19 32 19 32 16 31 16 31 15 31 15 31 5 33 5 -0.0842 179.8644 179.9439 -0.1075 -179.9042 0.0802 0.0694 -179.9462 179.8546 -0.1182 -0.1708 179.8436 179.8043 -0.1813 0.0145 179.9984 179.9131 -0.0937 179.9074 -0.0843 0.0021 180.0 -179.9412 0.0567 -59.9824 -179.9082 60.135 119.9618 0.036 -119.9208 -179.92 0.0869 0.082 -179.9111 -0.0421 179.8841 179.9964 -0.0774 0.0512 -179.9575 -179.9854 0.0058 -0.5088 179.5318 179.5299 -0.4295 0.0009 179.9879 -179.9258 0.0611 -0.019 179.9937 179.9898 0.0025 179.9401 -0.0879 -0.1013 179.8707 0.0324 -179.9801 -179.9545 0.033 -0.0234 179.9891 179.9638 -0.0237 179.7788 -0.2292 -0.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17599999999987 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058006 0.000000 4.642443 2.447525 0.000000 2.292974 2.417290 2.352495 0.000000 5.807557 2.784964 1.374377 3.539707 0.000000 3.599878 1.415514 3.729494 2.821512 4.190000 0.000000 3.480612 1.420352 1.432226 1.316497 2.385993 2.428036 0.000000 2.386278 2.397190 4.179377 2.462251 4.959909 1.356513 2.750785 0.000000 4.907805 2.455403 4.900952 4.306345 5.055163 1.489726 3.761477 2.524762 0.000000 10.605345 7.313854 6.104659 8.345731 4.849582 8.641851 7.225821 9.637672 9.013905 0.000000 1.207933 2.851005 3.698233 1.444501 4.770454 2.482180 2.400949 1.472869 3.883303 9.584546 0.000000 10.871208 7.443605 6.604332 8.688013 5.268588 8.668719 7.539135 9.725581 8.880840 1.404649 9.816937 0.000000 11.739537 8.465976 7.145431 9.454957 5.961432 9.814451 8.344302 10.814774 10.175786 1.406367 10.730861 2.428926 0.000000 9.312585 6.255301 4.766341 7.037580 3.606482 7.635233 5.980070 8.525738 8.198187 1.471447 8.336684 2.505386 2.483456 0.000000 12.201178 8.675052 7.969887 10.037668 6.620265 9.847890 8.866589 10.956739 9.926310 2.427487 11.128220 1.397506 2.798417 3.782659 0.000000 12.976151 9.560768 8.419978 10.704034 7.179755 10.863553 9.555865 11.928051 11.092550 2.427804 11.937176 2.798597 1.396183 3.767275 2.421025 0.000000 13.190395 9.657110 8.785172 10.969133 7.465840 10.881755 9.791259 11.995739 10.981975 2.804976 12.120775 2.423784 2.423666 4.276285 1.398024 1.399316 0.000000 8.144557 4.930983 3.646112 5.879108 2.372142 6.301779 4.751217 7.223784 6.861126 2.477644 7.118920 3.049092 3.639281 1.342040 4.410034 4.833637 5.147537 0.000000 6.884284 4.092012 2.312739 4.598739 1.307535 5.497333 3.581478 6.235907 6.326036 3.833897 5.926474 4.478775 4.873875 2.457577 5.857677 6.162241 6.579555 1.468946 0.000000 5.078534 1.021526 2.650831 3.325251 2.481243 2.133989 2.132411 3.326683 2.628856 6.582697 3.872028 6.659320 7.722630 5.643339 7.839233 8.754162 8.808912 4.307026 3.721815 0.000000 2.638579 3.402842 5.265247 3.429009 6.034097 2.143668 3.836925 1.088126 2.805013 10.662289 2.172868 10.694070 11.850762 9.582116 11.893800 12.937360 12.960174 8.270977 7.315487 4.258900 0.000000 5.569646 2.777107 5.124570 4.796169 5.026792 2.161692 4.116123 3.254120 1.101108 8.590718 4.521506 8.301639 9.803842 7.896673 9.280821 10.638008 10.403809 6.579547 6.231553 2.693351 3.569549 0.000000 4.981968 3.401380 5.828665 4.880582 6.093675 2.154896 4.578503 2.673350 1.103120 10.101607 4.143637 9.932481 11.272928 9.287265 10.955684 12.176491 12.033853 7.948473 7.378873 3.708157 2.498101 1.765072 0.000000 5.570924 2.776597 5.085320 4.806932 5.158240 2.161354 4.118448 3.252211 1.101293 8.907103 4.523560 8.837131 9.974365 8.144232 9.836313 10.861992 10.801830 6.834148 6.378295 2.700958 3.564552 1.778462 1.764974 0.000000 4.657317 3.350891 1.037427 2.481708 2.110050 4.510266 2.085629 4.715567 5.791472 6.400668 3.923996 7.015953 7.375996 4.976210 8.406114 8.706165 9.163991 4.045959 2.589470 3.669609 5.772552 6.050582 6.654780 6.027411 0.000000 10.148259 6.762411 6.108043 8.036735 4.774453 7.925393 6.909575 8.965382 8.126456 2.165446 9.097261 1.088765 3.417284 2.729265 2.157700 3.887325 3.409030 2.844620 4.167382 6.009316 9.904312 7.486136 9.149851 8.182199 6.571126 0.000000 11.740443 8.635335 7.105933 9.448845 6.048963 10.018296 8.391890 10.957451 10.478197 2.167074 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5.292636 0.000000 7.011367 4.001176 2.320721 4.659928 1.326546 5.403005 3.598549 6.206336 6.180886 3.865724 5.946515 4.523693 4.957803 2.476708 5.927189 6.268554 6.683084 1.443544 0.000000 5.110860 1.025701 2.482473 3.294437 2.229399 2.147278 2.069026 3.337272 2.684354 6.557227 3.845635 6.533145 7.906686 5.524056 7.827494 9.008468 8.979836 4.148826 3.496596 0.000000 2.672202 3.386104 5.216466 3.459078 5.976170 2.148854 3.819860 1.092260 2.824757 10.767943 2.209560 10.803709 12.069253 9.613472 12.089102 13.234651 13.249968 8.272775 7.283016 4.270591 0.000000 5.636871 2.784419 5.003815 4.831895 4.897420 2.170122 4.098092 3.289644 1.106712 8.701162 4.553877 8.356531 10.103201 7.889137 9.469943 11.044026 10.764846 6.538507 6.111159 2.741597 3.589997 0.000000 5.024714 3.398418 5.743168 4.908520 5.943148 2.153130 4.556222 2.693028 1.100562 10.114036 4.171173 9.826127 11.511039 9.215897 10.964910 12.499329 12.256645 7.840880 7.240646 3.751901 2.498538 1.786635 0.000000 5.637059 2.786050 5.007356 4.834191 4.899798 2.170573 4.100715 3.289838 1.106704 8.704042 4.554751 8.353407 10.109891 7.893489 9.466511 11.049596 10.765945 6.540726 6.115054 2.742897 3.589417 1.787194 1.786695 0.000000 4.758659 3.274680 1.029100 2.494073 2.134702 4.465348 2.067509 4.702354 5.742913 6.424692 3.926115 7.127414 7.386818 4.982105 8.532423 8.753591 9.267105 4.046479 2.606428 3.505243 5.774487 5.957936 6.603367 5.962635 0.000000 10.532050 6.646890 6.152740 8.310366 4.780306 7.782769 7.025141 9.010466 7.758555 2.191504 9.312355 1.095581 3.445924 2.793530 2.165228 3.923195 3.438593 2.800549 4.195752 5.674571 9.929008 7.350402 8.823387 7.341808 6.731126 0.000000 11.894885 8.894798 7.238909 9.550053 6.263984 10.274234 8.569625 11.171663 10.801084 2.181502 10.894129 3.441407 1.097261 2.684226 3.915552 2.174063 3.438904 4.060992 4.977315 8.204028 12.238885 10.545532 11.899243 10.555575 7.195087 4.355579 0.000000 9.536899 6.666251 4.891083 7.193530 3.997545 8.063702 6.239559 8.882499 8.735080 2.179185 8.546353 3.492436 2.636776 1.101076 4.643944 4.045164 4.872077 2.123798 2.678697 6.072022 9.961097 8.565310 9.818704 8.572464 4.844092 3.872483 2.358401 0.000000 13.003038 9.063995 8.633056 10.795330 7.263588 10.125382 9.505631 11.399226 9.925567 3.454740 11.774224 2.171074 3.914044 4.714196 1.095753 3.438855 2.179800 5.160902 6.597264 8.066945 12.272900 9.442059 10.942939 9.434385 9.175133 2.486657 5.011305 5.615806 0.000000 14.139878 10.828955 9.448981 11.786947 8.325458 12.152661 10.707722 13.182383 12.454621 3.459437 13.070979 3.923189 2.174141 4.662834 3.441027 1.095486 2.179964 5.950278 7.131439 10.016323 14.214328 12.101536 13.550832 12.109381 9.533133 5.018680 2.500229 4.716962 4.346827 0.000000 14.629844 10.907614 10.027433 12.322832 8.731511 12.098395 11.105446 13.288443 12.092020 3.951672 13.457054 3.443492 3.440185 5.417571 2.183900 2.182392 1.095425 6.371092 7.770768 9.968698 14.237758 11.643572 13.148681 11.644193 10.358994 4.339462 4.345066 5.946037 2.512124 2.515589 0.000000 8.401513 4.654650 3.970545 6.146369 2.597811 5.909842 4.878928 7.038412 6.175034 2.840190 7.203910 2.830076 4.241857 2.160372 4.198508 5.258309 5.246713 1.096784 2.161231 3.762580 8.020322 5.894814 7.274162 5.893329 4.583191 2.182623 4.736743 3.113139 4.666351 6.288251 6.269524 0.000000 7.121009 4.675697 2.572484 4.795572 2.126729 6.064914 3.967470 6.684552 7.007283 4.183486 6.184861 5.112632 5.021663 2.716730 6.476127 6.408462 7.037885 2.193954 1.106908 4.352547 7.776437 6.996832 8.029323 7.002685 2.398639 4.981974 4.796669 2.446493 7.261674 7.149341 8.133020 3.134785 0.000000 1.2011278 0.0990065 0.0915213 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= 203 204 204 204 205 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 7946 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.00D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.588159955132 -833.732573426101 0.855586529031 -834.531620912605 -0.799047486505 -834.910233258614 -0.378612346008 -834.893154893371 0.017078365243 -834.977732051690 -0.084577158320 -834.984471062024 -0.006739010334 -834.984895071659 -0.000424009635 -834.985000888761 -0.000105817102 -834.985016645598 -0.000015756837 -834.985019566233 -0.000002920636 -834.985096727471 -0.000077161237 -834.985088983721 0.000007743749 -834.985097657111 -0.000008673389 -834.985097956928 -0.000000299817 -834.985097979153 -0.000000022225 -834.985097996231 -0.000000017078 -834.985097997891 -0.000000001660 -834.985097998014 -0.000000000124 -834.985097998039 -0.000000000024 -834.985097998 20 8.315467443721e+02 -4.341288591638e+03 1.476180513178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44266950e+00 1.85091164e-01 2.10547665e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 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 1 1 1 -0.062490683 -0.008246721 -0.052195052 -0.003169626 -0.000250163 -0.020419535 -0.019764527 -0.016696002 0.004009933 0.008981336 0.003339310 0.000438596 -0.007505315 0.007555356 0.007595814 0.020468949 0.002720638 0.004855467 0.000897633 0.007397010 0.005499749 -0.013721767 -0.001499855 -0.012465911 -0.006828910 -0.001567037 0.012995287 -0.009092932 0.003765986 -0.010277368 0.060773032 0.007373361 0.043810844 -0.004580770 -0.004469289 0.005291679 0.004367532 0.002313641 -0.004384863 0.028331930 -0.000124618 -0.000424523 -0.002403900 -0.008085086 0.006787775 0.008543676 0.007046157 -0.000850505 0.008999822 -0.001569627 0.006690151 -0.034213129 -0.000893401 -0.009974691 0.022045937 -0.005854631 0.015242071 0.003314817 -0.000186942 -0.002700803 -0.001908698 -0.000554166 0.004842443 0.003686550 -0.002261148 0.000383595 0.000143987 0.000140839 -0.002995903 0.002738949 0.003170722 0.000619376 -0.004076910 0.001939694 0.003906000 -0.003648538 -0.002923605 -0.001050793 -0.000559259 0.003783409 -0.003555417 -0.003249705 0.004135250 -0.003931893 0.000110461 -0.003696832 0.002673288 0.003639233 0.002662684 -0.000002213 0.003897795 -0.001056490 0.002733591 0.000189489 0.000325350 0.001167102 -0.003916458 0.002266205 -0.004313290 0.062490683 0.013734904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.005377733466 -835.005408936345 -0.000031202878 -835.005408495017 0.000000441328 -835.005409071487 -0.000000576470 -835.005409109293 -0.000000037806 -835.005409125705 -0.000000016412 -835.005409126143 -0.000000000438 -835.005409126194 -0.000000000052 -835.005409126223 -0.000000000029 -835.005409126 9 8.309913008789e+02 -4.325976122558e+03 1.468709128314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.711147 -14.082860 -14.067166 -14.062878 -13.989227 -10.028308 -9.982893 -9.978227 -9.963021 -9.935267 -9.931977 -9.930305 -9.922541 -9.922284 -9.922162 -9.922077 -9.921687 -9.921488 -9.906507 -0.980340 -0.928406 -0.907009 -0.835488 -0.798605 -0.791875 -0.742846 -0.728979 -0.691559 -0.686969 -0.662911 -0.621928 -0.604863 -0.577807 -0.563726 -0.552544 -0.530799 -0.520114 -0.506593 -0.485521 -0.473119 -0.466604 -0.436152 -0.432308 -0.422306 -0.403560 -0.401045 -0.394915 -0.388299 -0.386258 -0.374602 -0.371820 -0.366679 -0.350223 -0.349231 -0.326387 -0.322553 -0.322393 -0.312446 -0.303505 -0.277063 -0.270933 -0.242678 -0.240349 -0.224357 -0.202015 -0.194560 -0.178468 -0.109560 -0.054882 -0.053503 -0.044835 -0.024215 0.010266 0.044217 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85916 0.97576 0.85634 1.15870 1.02720 1.18315 0.31672 0.37227 0.35653 1.15908 0.83120 0.82612 0.72736 1.00486 1.13793 1.00010 0.16347 0.41548 0.15878 1.15914 0.83112 0.82924 0.73243 0.93427 1.17590 0.99263 0.10510 0.41782 0.19453 1.15971 0.83037 0.88197 0.72854 0.92122 0.93356 1.08874 -0.08633 0.30755 0.27648 1.15983 0.83024 0.89344 0.76484 0.91519 0.91293 1.05679 -0.03041 0.29318 0.23770 1.17446 0.81410 0.77045 0.27424 0.83447 0.79475 0.91052 -0.09659 0.16803 -0.08340 1.17435 0.81444 0.78440 0.14528 0.87900 0.82386 0.85464 -0.03389 0.18033 0.20641 1.17433 0.81413 0.74893 0.54696 0.93719 0.81553 0.88221 0.19158 0.23700 0.08938 1.17417 0.81433 0.72312 0.72567 0.94818 0.92331 0.87045 0.26181 0.20013 0.14253 1.17438 0.81397 0.75975 0.40483 0.91447 0.78517 0.89901 -0.16060 0.15634 -0.23646 1.17454 0.81413 0.79047 0.28911 0.84467 0.76559 0.87985 0.07172 0.18809 0.17273 1.17438 0.81403 0.75194 0.55707 0.93884 0.77441 0.89745 0.15740 0.22362 0.08935 1.17440 0.81404 0.75401 0.55353 0.91574 0.77230 0.91713 0.05173 0.24423 0.19417 1.17441 0.81398 0.75697 0.54409 0.92533 0.76581 0.90694 0.01190 0.24669 0.16086 1.17442 0.81412 0.75560 0.52751 0.91239 0.76998 0.92144 -0.04231 0.23509 0.16356 1.17441 0.81414 0.75540 0.52902 0.93754 0.76824 0.89976 0.12227 0.21522 0.01521 1.17443 0.81416 0.75730 0.53105 0.93079 0.76529 0.90136 0.09461 0.21936 0.04955 1.17438 0.81407 0.75621 0.49963 0.92175 0.78536 0.90940 0.02463 0.21334 0.10335 1.17437 0.81419 0.76876 0.48148 0.87500 0.80736 0.92028 0.03478 0.22298 0.18521 0.47741 0.17135 0.50931 0.23975 0.50548 0.25410 0.50787 0.23738 0.50548 0.25405 0.48286 0.19108 0.51768 0.25882 0.51572 0.25492 0.51501 0.26921 0.51568 0.25546 0.51564 0.25329 0.51527 0.25116 0.51386 0.24601 0.51301 0.26593 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 N 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 H H H -0.238358 -0.424368 -0.372185 -0.041818 -0.033722 0.438962 0.171180 -0.437247 -0.783722 0.489137 0.009105 -0.378488 -0.391292 -0.306982 -0.231800 -0.231213 -0.237889 -0.202126 -0.284409 0.351243 0.250940 0.240422 0.254758 0.240469 0.326055 0.223493 0.229362 0.215785 0.228863 0.231073 0.233572 0.240135 0.221062 0.00000 3.10379343e+00 -7.40322942e-01 2.11183664e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8891 -1.8817 5.3678 9.7258 -141.8531 -117.9309 -113.1700 16.7367 -39.9695 -0.1118 -17.5351 6.3871 11.1479 16.7367 -39.9695 -0.1118 516.0316 -149.6408 150.8258 28.3508 -145.9399 290.8361 143.3083 -64.2717 38.4679 -60.0252 -14134.5073 -417.9536 -1547.6374 943.8411 -2386.0891 314.4850 280.2843 -1228.7356 289.8187 -2513.7372 -2899.7486 -336.8278 265.6581 -396.9047 219.7797 0 -835.0054091 8.656E-9 2.03E-5 -13.0368985,4.748671,8.2882275,12.4433065,-29.7163402,-0.0831123 C01 [X(C14H14N4O1)] 3.1037934 -0.7403229 2.1118366 @ -0.000033634 0.000007584 -0.000044376 -0.000022904 -0.000020686 0.000072652 -0.000012139 -0.000042742 -0.000003973 -0.000041852 0.000012317 -0.000036712 -0.000002394 0.000002083 0.000032616 0.000012056 0.000002633 -0.000036513 0.000005861 0.000007425 -0.000020106 0.000006018 0.000021161 -0.000032798 0.000004365 0.000012570 -0.000000509 0.000009115 -0.000002292 -0.000001255 0.000045349 -0.000019679 0.000110433 0.000006530 -0.000001579 0.000012948 -0.000021729 -0.000001011 -0.000003617 -0.000021835 0.000002136 -0.000003304 -0.000010163 -0.000000332 -0.000018504 0.000003737 0.000001675 0.000015251 0.000002993 -0.000005202 -0.000005984 0.000008055 0.000001027 0.000012664 0.000027587 0.000010526 -0.000034474 0.000015907 0.000002828 -0.000010457 0.000007455 -0.000000182 -0.000002263 -0.000003140 0.000010962 0.000007800 -0.000000241 0.000000457 0.000000991 -0.000006011 0.000001140 -0.000002290 0.000000019 0.000024149 -0.000014278 0.000006721 -0.000002000 0.000000667 0.000003972 -0.000008277 0.000005655 0.000012810 -0.000008124 0.000004859 -0.000001379 0.000006695 -0.000002207 -0.000002753 -0.000010974 0.000000992 -0.000002411 0.000006838 -0.000005495 0.000009743 -0.000001018 -0.000002168 -0.000005708 -0.000010108 0.000003753 240.17599999999987 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000255601 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17599999999987 0 1 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6499.inp" -scrdir="/scratch/" chk=000255601-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 000255601 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 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000159 0.000037 0.058195 0.015937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.2703153761 218 512 218 67 67 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 0 240.17599999999987 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089605 0.000000 4.691312 2.355236 0.000000 2.353072 2.412388 2.339250 0.000000 5.905268 2.674638 1.376987 3.592588 0.000000 3.657704 1.402847 3.650937 2.850786 4.076553 0.000000 3.526402 1.387827 1.398028 1.320901 2.398294 2.407147 0.000000 2.414703 2.383825 4.124373 2.478669 4.908029 1.377035 2.728273 0.000000 4.979645 2.473151 4.824215 4.353348 4.900165 1.507995 3.758072 2.566982 0.000000 10.837989 7.381934 6.168437 8.497978 4.949525 8.695393 7.347672 9.747121 9.015114 0.000000 1.265750 2.823872 3.655658 1.436276 4.768967 2.501992 2.370788 1.482444 3.926249 9.718439 0.000000 11.218264 7.464766 6.681841 8.935497 5.346958 8.670226 7.692015 9.846469 8.748279 1.427593 10.030381 0.000000 11.967606 8.687918 7.276355 9.614949 6.156118 10.029505 8.534646 11.028401 10.410862 1.426309 10.897035 2.446694 0.000000 9.487513 6.245227 4.797412 7.136564 3.671257 7.611146 6.045427 8.561348 8.118282 1.466788 8.408274 2.546672 2.489266 0.000000 12.599635 8.786216 8.086894 10.329811 6.746112 9.944485 9.075447 11.159045 9.909095 2.464774 11.400666 1.407676 2.818292 3.827305 0.000000 13.273874 9.849272 8.587859 10.925759 7.407232 11.151962 9.802767 12.217125 11.405900 2.470624 12.172815 2.827708 1.409745 3.794449 2.446112 0.000000 13.570218 9.899072 8.950057 11.254338 7.666592 11.119891 10.049550 12.282703 11.185548 2.856251 12.408187 2.452078 2.446112 4.322201 1.417193 1.414189 0.000000 8.300568 4.893136 3.657428 5.969347 2.403722 6.246618 4.802015 7.233392 6.744148 2.546166 7.172662 3.081091 3.796621 1.377038 4.486091 5.008720 5.292636 0.000000 7.011367 4.001175 2.320720 4.659928 1.326546 5.403004 3.598549 6.206336 6.180886 3.865724 5.946515 4.523693 4.957804 2.476708 5.927189 6.268554 6.683084 1.443544 0.000000 5.110859 1.025700 2.482472 3.294436 2.229399 2.147278 2.069025 3.337272 2.684354 6.557228 3.845635 6.533145 7.906687 5.524056 7.827494 9.008468 8.979837 4.148827 3.496595 0.000000 2.672202 3.386104 5.216466 3.459079 5.976171 2.148854 3.819860 1.092261 2.824758 10.767943 2.209560 10.803709 12.069253 9.613472 12.089102 13.234651 13.249969 8.272775 7.283016 4.270591 0.000000 5.636871 2.784419 5.003815 4.831895 4.897419 2.170122 4.098092 3.289644 1.106712 8.701162 4.553876 8.356531 10.103201 7.889137 9.469943 11.044026 10.764846 6.538508 6.111159 2.741596 3.589997 0.000000 5.024714 3.398418 5.743168 4.908520 5.943148 2.153131 4.556222 2.693029 1.100562 10.114036 4.171173 9.826127 11.511039 9.215897 10.964910 12.499329 12.256645 7.840880 7.240646 3.751901 2.498538 1.786635 0.000000 5.637059 2.786050 5.007356 4.834191 4.899798 2.170573 4.100714 3.289839 1.106704 8.704041 4.554751 8.353406 10.109891 7.893489 9.466510 11.049595 10.765945 6.540726 6.115053 2.742897 3.589418 1.787194 1.786695 0.000000 4.758659 3.274680 1.029100 2.494073 2.134702 4.465348 2.067510 4.702354 5.742914 6.424692 3.926116 7.127414 7.386818 4.982105 8.532423 8.753590 9.267105 4.046480 2.606428 3.505243 5.774488 5.957936 6.603368 5.962635 0.000000 10.532049 6.646889 6.152740 8.310366 4.780306 7.782768 7.025141 9.010466 7.758555 2.191503 9.312354 1.095580 3.445923 2.793529 2.165227 3.923195 3.438594 2.800548 4.195752 5.674571 9.929008 7.350402 8.823387 7.341808 6.731125 0.000000 11.894884 8.894797 7.238909 9.550053 6.263984 10.274233 8.569625 11.171663 10.801084 2.181503 10.894128 3.441407 1.097261 2.684226 3.915552 2.174063 3.438904 4.060992 4.977315 8.204028 12.238885 10.545532 11.899243 10.555574 7.195086 4.355579 0.000000 9.536898 6.666250 4.891083 7.193529 3.997545 8.063701 6.239559 8.882498 8.735080 2.179186 8.546353 3.492436 2.636777 1.101075 4.643944 4.045164 4.872077 2.123797 2.678696 6.072021 9.961097 8.565309 9.818704 8.572463 4.844092 3.872482 2.358401 0.000000 13.003038 9.063994 8.633055 10.795330 7.263588 10.125382 9.505631 11.399226 9.925567 3.454739 11.774223 2.171074 3.914044 4.714196 1.095753 3.438856 2.179800 5.160902 6.597264 8.066945 12.272900 9.442059 10.942939 9.434385 9.175133 2.486658 5.011305 5.615806 0.000000 14.139878 10.828955 9.448981 11.786947 8.325459 12.152661 10.707722 13.182383 12.454621 3.459437 13.070979 3.923190 2.174141 4.662834 3.441027 1.095486 2.179965 5.950277 7.131440 10.016324 14.214328 12.101537 13.550832 12.109381 9.533133 5.018680 2.500229 4.716963 4.346828 0.000000 14.629844 10.907613 10.027433 12.322832 8.731511 12.098395 11.105446 13.288443 12.092020 3.951672 13.457054 3.443492 3.440185 5.417571 2.183900 2.182392 1.095425 6.371092 7.770768 9.968698 14.237758 11.643572 13.148681 11.644193 10.358994 4.339462 4.345067 5.946037 2.512124 2.515590 0.000000 8.401514 4.654650 3.970545 6.146369 2.597812 5.909842 4.878928 7.038412 6.175034 2.840190 7.203910 2.830076 4.241857 2.160372 4.198507 5.258309 5.246713 1.096785 2.161232 3.762580 8.020323 5.894814 7.274162 5.893328 4.583191 2.182622 4.736743 3.113139 4.666351 6.288251 6.269523 0.000000 7.121009 4.675697 2.572484 4.795572 2.126729 6.064913 3.967470 6.684552 7.007283 4.183486 6.184861 5.112632 5.021663 2.716730 6.476126 6.408461 7.037885 2.193954 1.106908 4.352547 7.776437 6.996832 8.029323 7.002685 2.398639 4.981974 4.796669 2.446492 7.261674 7.149341 8.133020 3.134785 0.000000 C14H14N4O 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 0 240.17599999999987 AuxInfo=1/0/N:9,17,15,16,18,12,13,14,19,8,6,10,11,7,5,2,4,3,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,19.1/rA:33O1NNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s2;s2s3s4;s6;s6;;s1s4s8;s10;s10;s10;s12;s13;s15s16;s14;s5s18;s2;s8;s9;s9;s9;s3;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2011278 0.0990065 0.0915213 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= 10153 NPrTT= 52444 LenC2= 7946 LenP2D= 25356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.00D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -834.605786253066 -833.706524061786 0.899262191281 -834.515127669734 -0.808603607948 -832.987365578674 1.527762091060 -834.966570149762 -1.979204571088 -834.947083417283 0.019486732479 -835.003108332688 -0.056024915405 -835.005147310416 -0.002038977728 -835.005262186008 -0.000114875592 -835.005317243135 -0.000055057127 -835.005333613340 -0.000016370205 -835.005350027609 -0.000016414270 -835.005352964472 -0.000002936862 -835.005405516689 -0.000052552218 -835.005405497066 0.000000019624 -835.005405693230 -0.000000196165 -835.005405768058 -0.000000074828 -835.005405807947 -0.000000039889 -835.005405809258 -0.000000001311 -835.005405809346 -0.000000000088 -835.005405809435 -0.000000000088 -835.005405809435 0.000000000000 -835.005405809 22 8.309914082334e+02 -4.325976361512e+03 1.468709232093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185812. 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= 23871 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= 1.01D-14 1.00D-09 XBig12= 2.43D+03 4.48D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.84D+02 5.17D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.15D+00 1.59D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.38D-03 3.40D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.90D-07 7.67D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.66D-11 7.46D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.85D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 493 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.150 21.809 185.729 0.419 -0.405 75.951 1068.542 81.851 371.661 1.619 -1.116 113.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1814.900S 2018-02-13T06:08:05.000+01:00 -18.71114 -14.08287 -14.06717 -14.06287 -13.98922 -10.02831 -9.98289 -9.97822 -9.96303 -9.93527 -9.93199 -9.93031 -9.92254 -9.92228 -9.92216 -9.92208 -9.92168 -9.92149 -9.90649 -0.98034 -0.92840 -0.90701 -0.83549 -0.79861 -0.79188 -0.74285 -0.72898 -0.69156 -0.68697 -0.66291 -0.62193 -0.60486 -0.57781 -0.56373 -0.55254 -0.53080 -0.52012 -0.50659 -0.48552 -0.47312 -0.46660 -0.43615 -0.43231 -0.42231 -0.40356 -0.40104 -0.39491 -0.38830 -0.38626 -0.37460 -0.37182 -0.36668 -0.35022 -0.34923 -0.32638 -0.32255 -0.32239 -0.31245 -0.30351 -0.27706 -0.27093 -0.24268 -0.24035 -0.22435 -0.20201 -0.19456 -0.17847 -0.10956 -0.05488 -0.05350 -0.04484 -0.02421 0.01026 0.04421 0.05322 0.07098 0.08199 0.08315 0.08399 0.09136 0.09274 0.10444 0.11654 0.12024 0.12761 0.13241 0.13747 0.14844 0.14984 0.15633 0.16511 0.17259 0.18025 0.18655 0.20561 0.21299 0.22109 0.22417 0.22979 0.23915 0.24385 0.24970 0.25334 0.25373 0.25687 0.26590 0.27142 0.27933 0.28800 0.30003 0.30124 0.31064 0.31622 0.32549 0.32989 0.33194 0.34079 0.34450 0.34530 0.35425 0.35569 0.36791 0.37555 0.38097 0.38942 0.39046 0.39160 0.41164 0.41321 0.41604 0.41909 0.42026 0.42741 0.43735 0.43746 0.43871 0.45948 0.46740 0.47282 0.47928 0.49261 0.50029 0.54133 0.54480 0.55436 0.56617 0.56638 0.57809 0.59918 0.61661 0.62410 0.62956 0.64646 0.65132 0.66931 0.67202 0.69246 0.71886 0.72964 0.73324 0.75846 0.79048 0.79552 0.80321 0.81606 0.85290 0.86490 0.87767 0.89088 0.90296 0.91132 0.93550 0.94448 0.95380 0.97461 0.98425 1.00856 1.01467 1.04161 1.04595 1.06511 1.08822 1.11131 1.11898 1.14683 1.15141 1.17808 1.21203 1.24314 1.27448 1.29198 1.29843 1.30437 1.39079 1.42231 1.43523 1.46823 1.51541 1.72521 22.26324 22.34163 22.41540 22.44017 22.50082 22.50758 22.53819 22.58749 22.60376 22.63845 22.67275 22.69112 22.72925 22.76274 31.40339 31.46815 31.50218 31.53862 41.59052 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 N 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 H H H -0.238357 -0.424423 -0.372137 -0.041848 -0.033704 0.439129 0.171164 -0.437392 -0.783696 0.489157 0.009169 -0.378485 -0.391316 -0.306969 -0.231841 -0.231229 -0.237851 -0.202056 -0.284397 0.351192 0.250975 0.240404 0.254736 0.240449 0.326061 0.223504 0.229373 0.215763 0.228877 0.231074 0.233555 0.240088 0.221029 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 O N N N N C C C C C C C C C C C C C C -0.238357 -0.073231 -0.046076 -0.041848 -0.033704 0.439129 0.171164 -0.186417 -0.048107 0.489157 0.009169 -0.154981 -0.161943 -0.091206 -0.002964 -0.000155 -0.004296 0.038032 -0.063368 0.00000 3.42535138e+00 1.70548440e+00 1.47094639e-02 5.23150277e+02 2.18089654e+01 1.85729115e+02 4.19460858e-01 -4.05003113e-01 7.59510662e+01 -9.9016 -2.6085 -0.0006 -0.0001 0.0007 1.2809 25.8501 28.1606 31.8449 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 25.8020 28.1590 31.7984 73.7992 103.3405 111.6275 132.9143 151.5143 177.0301 183.9393 205.4549 233.5529 234.4421 301.2238 321.3969 358.9023 385.1363 403.3443 418.0270 486.3078 512.0591 519.2706 550.7621 552.0210 604.7261 608.8090 609.6500 617.6507 667.5177 693.6300 721.0024 721.6279 740.2093 767.7975 837.2570 843.9327 864.8563 874.6554 874.9677 916.7915 925.4607 953.5408 978.5860 985.6899 987.3296 1000.2808 1007.0658 1026.0881 1043.7422 1052.2155 1082.7710 1103.3802 1148.6959 1173.8901 1187.3267 1191.9168 1214.1448 1235.5958 1259.1451 1275.9593 1297.1304 1317.1995 1340.2160 1378.9074 1387.0848 1404.8322 1437.7798 1455.0054 1462.0345 1465.5596 1481.9795 1486.2233 1554.9236 1560.8614 1581.3736 1608.7680 1622.0600 1633.6698 1654.3177 2979.5624 3005.0433 3055.6120 3083.1190 3115.4285 3120.3150 3127.3686 3132.7122 3141.0009 3151.8248 3167.4953 3186.5990 3439.8381 3487.8088 3.7343 7.0865 5.4299 5.2054 4.9700 1.3673 2.9664 3.6908 2.5612 7.1091 2.8660 5.8459 5.3299 3.4467 2.9950 4.3209 5.6321 2.7840 6.0100 6.3318 2.9041 4.8602 3.9580 8.0266 6.1838 1.2316 4.5785 5.7201 3.0836 1.6939 5.3263 1.4086 3.7781 1.7267 4.5700 1.3007 1.4666 5.5484 1.6478 1.5757 1.5138 2.3115 1.3842 1.1791 6.0765 1.2898 4.0316 2.1945 2.1750 1.5291 1.6614 4.7973 3.0676 1.0840 2.1820 1.1244 1.7712 1.6636 1.6449 1.6352 1.6531 1.4842 1.3233 2.6349 5.6581 1.3921 2.4655 2.1821 1.7876 1.0434 1.9692 2.0891 5.2993 6.6124 5.4950 5.9643 5.7434 5.0665 6.7891 1.0390 1.0888 1.0979 1.0896 1.0970 1.0876 1.0867 1.0892 1.0909 1.0960 1.1015 1.0936 1.0766 1.0777 0.0015 0.0033 0.0032 0.0167 0.0313 0.0100 0.0309 0.0499 0.0473 0.1417 0.0713 0.1879 0.1726 0.1843 0.1823 0.3279 0.4922 0.2669 0.6188 0.8823 0.4486 0.7721 0.7074 1.4411 1.3324 0.2690 1.0026 1.2857 0.8095 0.4802 1.6313 0.4322 1.2197 0.5997 1.8875 0.5458 0.6463 2.5009 0.7432 0.7803 0.7639 1.2383 0.7810 0.6750 3.4900 0.7604 2.4091 1.3613 1.3960 0.9974 1.1476 3.4411 2.3848 0.8801 1.8123 0.9412 1.5384 1.4964 1.5365 1.5685 1.6388 1.5172 1.4004 2.9517 6.4139 1.6187 3.0029 2.7218 2.2513 1.3204 2.5481 2.7188 7.5490 9.4915 8.0962 9.0949 8.9034 7.9669 10.9471 5.4344 5.7927 6.0399 6.1022 6.2735 6.2389 6.2621 6.2978 6.3415 6.4151 6.5115 6.5425 7.5058 7.7243 0.7385 2.8922 1.6423 0.1016 8.6923 0.2564 3.0142 0.9066 3.8069 2.2439 6.6010 4.9255 10.6165 11.5471 6.5167 3.8079 7.5240 0.0010 3.5600 4.4325 11.2690 7.8540 0.7283 0.9686 18.6186 114.3778 2.4066 0.6522 0.5939 44.8413 4.3034 83.8183 0.0182 68.9569 10.3473 0.0153 33.2238 57.6475 2.9459 2.9580 0.0175 8.9413 0.7598 75.4912 0.4242 18.7495 11.9695 2.6706 56.7647 10.3768 17.9017 338.0315 20.3611 1.3436 2.5524 4.2788 57.1813 20.8608 93.8142 22.1521 17.0205 11.0777 10.6856 44.8198 1.0045 36.6353 25.5078 392.2704 0.8657 17.6513 158.2199 48.6812 1494.9193 71.9653 0.3886 1.4207 236.6457 51.6764 412.6744 18.0785 40.5582 15.8054 18.6019 12.7971 8.4903 9.0479 13.9744 3.6546 39.0193 38.3973 4.2871 26.7314 106.4093 8 7 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 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.01 0.23 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.11 0.02 -0.05 0.16 0.00 0.00 0.19 -0.01 0.05 0.17 0.00 0.00 -0.09 0.00 -0.01 -0.41 0.00 0.01 0.38 0.00 0.00 0.07 0.00 0.00 -0.39 0.00 0.01 0.40 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.35 0.00 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