Gaussian 09 GINC-KIMIK2078 CBGUSER 000258146 EM64L-G09RevD.01 22-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 256.1720999999999 0 1 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19480.inp" -scrdir="/scratch/" chk=000258146.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 000258146 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 13 13 14 15 15 15 16 16 17 17 18 18 19 12 20 32 20 6 12 23 8 10 7 8 9 16 13 14 17 11 12 15 21 22 14 24 25 20 26 27 18 28 19 29 19 30 31 1.2157 1.3798 0.9938 1.2075 1.4042 1.4248 1.0253 1.4031 1.3063 1.446 1.4083 1.4185 1.4259 1.4367 1.4395 1.4273 1.5034 1.499 1.5305 1.1155 1.1157 1.3632 1.0933 1.0902 1.4961 1.1126 1.1225 1.376 1.0901 1.3756 1.0901 1.4208 1.0896 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 20 6 6 12 8 4 4 7 6 6 9 5 5 6 7 7 14 5 5 11 10 10 10 15 15 21 1 1 4 8 8 14 9 9 13 11 11 11 20 20 26 7 7 18 9 9 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 23 23 10 7 8 8 9 16 16 6 13 13 14 17 17 11 12 12 15 21 22 21 22 22 4 10 10 14 24 24 13 25 25 20 26 27 26 27 27 18 28 28 19 29 29 19 30 30 18 31 31 3 15 15 112.7027 122.4684 119.4965 118.035 119.6382 121.6109 117.8269 120.5621 118.0153 122.7919 119.1928 122.2805 117.8131 119.9058 120.2559 119.0969 120.6472 119.5183 123.4591 117.0074 111.8347 110.1669 109.2162 110.2475 109.9934 105.166 117.7755 127.9049 114.3166 120.119 117.6798 122.2011 121.1416 118.1179 120.7406 111.0129 111.3079 110.3334 110.1936 108.9562 104.8426 120.586 119.5222 119.8918 120.5726 118.7323 120.6951 120.2518 120.7403 119.0079 120.2999 120.7591 118.941 119.5273 109.4079 131.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 32 32 12 12 23 23 6 6 23 23 10 10 8 8 4 4 8 8 4 4 7 7 6 6 16 16 6 6 9 9 5 5 6 6 7 7 17 17 7 7 14 14 5 5 5 12 12 12 5 5 11 11 10 10 10 21 21 21 22 22 22 8 8 24 24 11 11 26 26 27 27 7 7 28 28 9 9 29 29 16 16 30 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 6 6 6 6 12 12 12 12 8 8 10 10 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 3 15 7 8 7 8 1 10 1 10 6 13 11 12 9 16 9 16 5 13 5 13 14 17 14 17 18 28 18 28 14 24 14 24 13 25 13 25 19 29 19 29 15 21 22 15 21 22 1 4 1 4 20 26 27 20 26 27 20 26 27 9 25 9 25 2 3 2 3 2 3 19 30 19 30 18 31 18 31 17 31 17 31 -0.927 178.824 179.9949 -0.1471 0.0836 179.9416 178.7408 -0.6748 -1.3466 179.2378 -0.1924 -179.9157 177.7837 -0.751 179.6541 -0.3366 -0.2001 179.8092 0.642 -179.6404 -179.4984 0.2192 0.0525 -179.9619 -179.9564 0.0292 179.9759 -0.0494 -0.0147 179.9599 179.644 -0.3231 -0.0861 179.9468 0.0786 -179.9701 -179.9068 0.0445 -0.0229 179.9917 179.9627 -0.0227 124.9688 1.9901 -113.0443 -56.4033 -179.382 65.5836 -178.1812 1.1635 3.25 -177.4053 -179.4808 -56.3371 59.6248 -56.5478 66.5959 -177.4422 58.9794 -177.8768 -61.915 -0.0629 179.987 179.9027 -0.0473 166.9093 -13.3781 43.1268 -137.1606 -71.3877 108.3249 -0.0069 179.9851 -179.9814 0.0106 0.0015 -179.9899 179.9866 -0.0048 0.0136 -179.9949 -179.9784 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8832 LenP2D= 28911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00283 0.00383 0.01190 0.01499 0.01601 0.01626 0.01661 0.01696 0.01727 0.01735 0.01755 0.01952 0.01957 0.01959 0.02004 0.02043 0.02071 0.02104 0.02156 0.02180 0.02245 0.02275 0.03729 0.04090 0.04405 0.04635 0.05158 0.05413 0.09003 0.09443 0.12574 0.13123 0.15250 0.15883 0.15983 0.16000 0.16000 0.16002 0.16024 0.16075 0.20956 0.21840 0.22087 0.22294 0.22560 0.22704 0.23586 0.24371 0.24505 0.24802 0.24966 0.25007 0.25082 0.25842 0.27034 0.30050 0.31268 0.31681 0.32027 0.32119 0.32364 0.33187 0.33551 0.34458 0.34774 0.34797 0.34810 0.34839 0.34875 0.36711 0.37534 0.38438 0.39351 0.39600 0.40000 0.41376 0.41998 0.42594 0.43486 0.43817 0.45257 0.47670 0.48106 0.48741 0.50215 0.51173 0.63675 0.86171 0.98311 RFO step: Lambda=-2.06208424D-08. 1 2 0.00054893 0.00000019 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.40152 2.65504 1.88197 2.36287 2.63547 2.66838 1.93645 2.65169 2.51603 2.73065 2.68882 2.73450 2.70625 2.71042 2.72300 2.70470 2.85185 2.81680 2.92543 2.08236 2.09001 2.62122 2.06659 2.06966 2.86079 2.08881 2.09131 2.64274 2.07258 2.64138 2.07131 2.69839 2.06903 2.06928 1.90245 2.17881 2.10197 2.00241 2.09126 2.13473 2.03402 2.11443 2.05605 2.15142 2.07572 2.12972 2.06717 2.08629 2.09511 2.07451 2.11357 2.08827 2.14520 2.04967 1.95573 1.89175 1.91416 1.92861 1.88560 1.88686 2.11030 2.18554 1.98734 2.10521 2.04386 2.13411 2.10928 2.07088 2.10302 1.95124 1.94828 1.91747 1.89367 1.88440 1.86568 2.10989 2.10985 2.06345 2.11367 2.06954 2.09997 2.09849 2.09402 2.09068 2.09409 2.09958 2.08952 2.12633 1.93500 2.22183 -0.01597 3.11702 -3.14114 0.00024 0.00085 -3.14095 3.13792 -0.00462 -0.00405 3.13660 -0.00261 -3.14118 3.12849 -0.00239 3.14059 -0.00075 -0.00078 3.14106 0.00369 -3.14096 -3.13811 0.00043 0.00054 -3.14124 -3.14129 0.00011 3.14131 -0.00060 -0.00003 3.14124 3.13885 -0.00170 0.00020 -3.14035 0.00006 3.14092 -3.14134 -0.00048 -0.00017 -3.14144 3.14124 -0.00004 1.99438 -0.13845 -2.19483 -1.15735 2.99300 0.93662 -3.13681 0.00577 0.01528 -3.12532 3.11923 -1.03906 1.02744 -1.05228 1.07262 3.13912 1.00866 3.13356 -1.08312 -0.00044 -3.14128 3.14005 -0.00079 2.99258 -0.15820 0.83655 -2.31424 -1.17950 1.95290 -0.00001 -3.14159 -3.14129 0.00032 0.00013 -3.14140 3.14140 -0.00013 -0.00004 3.14149 3.14154 -0.00012 0.00006 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 -0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00010 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00004 -0.00010 -0.00002 0.00012 0.00009 -0.00010 0.00011 0.00002 -0.00003 -0.00009 -0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00007 0.00008 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00008 0.00007 0.00007 0.00008 0.00008 0.00003 -0.00004 0.00002 -0.00005 -0.00001 -0.00004 -0.00026 0.00005 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00003 0.00007 0.00003 0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00096 0.00095 0.00106 0.00067 0.00066 0.00077 -0.00009 -0.00002 0.00021 0.00028 -0.00068 -0.00059 -0.00064 -0.00074 -0.00065 -0.00070 -0.00086 -0.00077 -0.00082 0.00002 0.00002 0.00003 0.00003 -0.00058 -0.00062 -0.00061 -0.00065 -0.00067 -0.00071 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00005 -0.00004 0.00004 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00004 -0.00003 0.00005 -0.00004 0.00003 -0.00007 -0.00006 -0.00005 -0.00004 -0.00012 -0.00005 0.00015 0.00011 0.00003 0.00004 -0.00005 -0.00004 0.00005 -0.00003 0.00012 0.00004 0.00002 0.00001 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2.36284 2.63552 2.66836 1.93643 2.65164 2.51613 2.73066 2.68880 2.73449 2.70629 2.71046 2.72303 2.70470 2.85182 2.81671 2.92550 2.08235 2.09002 2.62121 2.06660 2.06967 2.86075 2.08880 2.09130 2.64274 2.07258 2.64140 2.07131 2.69840 2.06903 2.06928 1.90257 2.17879 2.10199 2.00240 2.09125 2.13473 2.03398 2.11448 2.05606 2.15139 2.07573 2.12977 2.06718 2.08623 2.09507 2.07451 2.11361 2.08814 2.14517 2.04983 1.95587 1.89161 1.91431 1.92856 1.88559 1.88677 2.11025 2.18554 1.98739 2.10524 2.04388 2.13407 2.10930 2.07088 2.10301 1.95128 1.94820 1.91740 1.89374 1.88441 1.86571 2.10988 2.10981 2.06350 2.11366 2.06956 2.09996 2.09848 2.09402 2.09068 2.09411 2.09955 2.08953 2.12641 1.93497 2.22177 -0.01600 3.11698 -3.14109 0.00036 0.00089 -3.14084 3.13788 -0.00471 -0.00409 3.13651 -0.00275 -3.14127 3.12838 -0.00223 3.14066 -0.00067 -0.00078 3.14107 0.00369 -3.14100 -3.13804 0.00046 0.00052 -3.14126 -3.14132 0.00009 3.14133 -0.00054 0.00000 3.14132 3.13877 -0.00177 0.00016 -3.14037 0.00007 3.14091 -3.14133 -0.00049 -0.00016 -3.14144 3.14124 -0.00004 1.99507 -0.13769 -2.19396 -1.15692 2.99350 0.93724 -3.13692 0.00572 0.01544 -3.12511 3.11845 -1.03978 1.02668 -1.05318 1.07178 3.13823 1.00761 3.13257 -1.08416 -0.00043 -3.14125 3.14006 -0.00077 2.99236 -0.15843 0.83634 -2.31445 -1.17979 1.95261 -0.00001 -3.14158 -3.14134 0.00028 0.00015 -3.14138 3.14143 -0.00011 -0.00006 3.14147 3.14151 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.002312 0.000549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023750e-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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 13 13 14 15 15 15 16 16 17 17 18 18 19 12 20 32 20 6 12 23 8 10 7 8 9 16 13 14 17 11 12 15 21 22 14 24 25 20 26 27 18 28 19 29 19 30 31 1.2708 1.405 0.9959 1.2504 1.3946 1.412 1.0247 1.4032 1.3314 1.445 1.4229 1.447 1.4321 1.4343 1.4409 1.4313 1.5091 1.4906 1.5481 1.1019 1.106 1.3871 1.0936 1.0952 1.5139 1.1054 1.1067 1.3985 1.0968 1.3978 1.0961 1.4279 1.0949 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 20 6 6 12 8 4 4 7 6 6 9 5 5 6 7 7 14 5 5 11 10 10 10 15 15 21 1 1 4 8 8 14 9 9 13 11 11 11 20 20 26 7 7 18 9 9 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 12 23 23 10 7 8 8 9 16 16 6 13 13 14 17 17 11 12 12 15 21 22 21 22 22 4 10 10 14 24 24 13 25 25 20 26 27 26 27 27 18 28 28 19 29 29 19 30 30 18 31 31 3 15 15 109.0024 124.8367 120.4338 114.7295 119.8205 122.3111 116.5407 121.1481 117.8028 123.2673 118.9299 122.0238 118.4403 119.5357 120.0409 118.8606 121.0984 119.649 122.9111 117.4372 112.0553 108.3896 109.6731 110.5014 108.0369 108.1092 120.9115 125.2224 113.8661 120.6197 117.1046 122.2756 120.8527 118.6529 120.4944 111.798 111.628 109.8627 108.4992 107.9683 106.8957 120.8876 120.8854 118.227 121.1046 118.5758 120.3196 120.2349 119.9782 119.7869 119.9824 120.2969 119.7207 121.8295 110.8671 127.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 32 32 12 12 23 23 6 6 23 23 10 10 8 8 4 4 8 8 4 4 7 7 6 6 16 16 6 6 9 9 5 5 6 6 7 7 17 17 7 7 14 14 5 5 5 12 12 12 5 5 11 11 10 10 10 21 21 21 22 22 22 8 8 24 24 11 11 26 26 27 27 7 7 28 28 9 9 29 29 16 16 30 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 20 20 6 6 6 6 12 12 12 12 8 8 10 10 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 3 15 7 8 7 8 1 10 1 10 6 13 11 12 9 16 9 16 5 13 5 13 14 17 14 17 18 28 18 28 14 24 14 24 13 25 13 25 19 29 19 29 15 21 22 15 21 22 1 4 1 4 20 26 27 20 26 27 20 26 27 9 25 9 25 2 3 2 3 2 3 19 30 19 30 18 31 18 31 17 31 17 -0.915 178.5921 -179.9739 0.014 0.0489 -179.9632 179.7894 -0.2647 -0.2322 179.7137 -0.1495 -179.9764 179.249 -0.1367 179.9426 -0.0431 -0.0448 179.9695 0.2113 -179.9636 -179.8007 0.0244 0.0309 -179.9798 -179.9828 0.0065 179.9839 -0.0344 -0.0016 179.9801 179.8427 -0.0975 0.0113 -179.9288 0.0034 179.9615 -179.9857 -0.0276 -0.0095 -179.9915 179.9796 -0.0023 114.2696 -7.9328 -125.7545 -66.3115 171.4861 53.6645 -179.7261 0.3307 0.8755 -179.0678 178.7187 -59.5339 58.868 -60.2911 61.4564 179.8582 57.7922 179.5397 -62.0584 -0.0251 -179.9824 179.9119 -0.0454 171.4624 -9.0641 47.9306 -132.596 -67.5806 111.8929 -0.0005 -179.9998 -179.9827 0.0181 0.0075 -179.989 179.9891 -0.0074 -0.0023 179.9941 179.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.964167 0.000000 4.947586 2.236998 0.000000 2.263252 6.614198 6.517812 0.000000 3.604914 5.772722 5.246624 2.813749 0.000000 3.555915 7.372143 7.172391 1.404236 2.462241 0.000000 4.751359 8.752286 8.617907 2.488217 3.778886 1.445963 0.000000 4.040509 6.976706 6.598617 2.408655 1.403069 1.408337 2.478937 0.000000 5.990775 9.602987 9.389167 3.755811 4.230767 2.455561 1.418500 2.828622 0.000000 2.442124 4.849596 4.383550 2.456785 1.306343 2.801774 4.246542 2.342635 5.035108 0.000000 2.953852 3.690955 2.897211 3.823445 2.429445 4.304455 5.749216 3.728280 6.500324 1.503440 0.000000 1.215711 5.293340 5.121037 1.424778 2.472388 2.479917 3.806472 2.826855 4.935171 1.498974 2.560081 0.000000 5.477131 8.062861 7.627066 3.730336 2.431815 2.462729 2.859866 1.436682 2.441387 3.631081 4.858437 4.263319 0.000000 6.273715 9.270283 8.923450 4.226211 3.682362 2.823207 2.478350 2.426506 1.439549 4.766050 6.101405 5.099591 1.363208 0.000000 3.001732 2.348144 2.463692 4.382923 3.541184 5.091324 6.504113 4.716947 7.367953 2.512806 1.530452 3.046816 5.897950 7.083375 0.000000 5.051075 9.452722 9.446176 2.954253 4.982626 2.521369 1.425901 3.798007 2.453248 5.191844 6.663982 4.378906 4.285043 3.775328 7.266733 0.000000 7.203069 10.968043 10.805616 4.940098 5.657876 3.763389 2.453262 4.255926 1.427316 6.439311 7.915137 6.222664 3.739474 2.490842 8.749510 2.808072 0.000000 6.409224 10.793130 10.808741 4.329480 6.195598 3.771398 2.433743 4.912407 2.818421 6.519322 8.004917 5.754251 5.097915 4.257970 8.620984 1.375962 2.425538 0.000000 7.376769 11.495197 11.434596 5.164606 6.481917 4.262581 2.817324 5.098362 2.434500 7.059559 8.561615 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3.545088 5.578288 6.773402 1.105352 7.295979 8.525170 8.610981 9.164282 2.139034 2.567064 3.098922 5.326609 5.572471 7.615137 0.000000 2.481930 2.706836 3.115453 4.122761 3.944835 5.042675 6.388653 4.930686 7.408468 2.781772 2.187564 2.841020 6.210652 7.308389 1.106673 6.985434 8.735908 8.359282 9.153305 2.133112 3.103773 2.510109 4.593312 6.439021 8.282814 1.776953 0.000000 4.516065 9.194789 9.156454 2.692736 5.183087 2.800479 2.205962 4.215071 3.483868 5.107612 6.502600 4.020802 4.983828 4.701328 7.029458 1.096763 3.926939 2.146976 3.433636 8.476802 7.230242 6.727648 2.030795 6.055859 5.642069 7.106839 6.548944 0.000000 8.245388 11.726593 11.512754 5.917720 6.282973 4.653381 3.466428 4.909339 2.179617 7.214663 8.657786 7.141006 4.095501 2.713414 9.485366 3.926720 1.096092 3.444714 2.168410 10.926023 8.784471 9.223865 6.153085 4.823283 2.469080 9.189150 9.550497 5.023022 0.000000 6.980339 11.545223 11.550850 5.037718 7.160382 4.692255 3.453597 5.938997 3.945626 7.356334 8.816599 6.422936 6.211722 5.386574 9.380931 2.164412 3.435173 1.094884 2.188855 10.857915 9.438345 9.093181 4.490077 7.292386 5.990502 9.345764 8.948268 2.464359 4.345515 0.000000 8.529783 12.658439 12.579791 6.279008 7.605607 5.391793 3.947650 6.216294 3.456415 8.208412 9.716993 7.674304 5.894465 4.666213 10.423590 3.437709 2.167273 2.188245 1.095014 11.920368 10.095104 10.146553 6.095478 6.834439 4.810157 10.231068 10.225941 4.326532 2.503506 2.514718 0.000000 5.963281 0.995898 2.391800 7.640353 6.645477 8.378564 9.764708 7.900210 10.592157 5.774506 4.494853 6.324866 8.926038 10.190105 3.270616 10.502807 11.968926 11.863768 12.545919 1.969008 4.659328 4.664093 8.180339 8.786850 11.013925 3.502415 3.592108 10.126642 12.657658 12.497693 13.620986 0.000000 1.0268341 0.1411181 0.1290995 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8809 LenP2D= 28793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.474568850715 -912.575196079090 -0.100627228375 -912.669346910369 -0.094150831279 -912.084353030719 0.584993879650 -912.806563030456 -0.722209999737 -912.843726147306 -0.037163116850 -912.850204269618 -0.006478122311 -912.852246740338 -0.002042470721 -912.852320539268 -0.000073798929 -912.852328818910 -0.000008279642 -912.852366340864 -0.000037521954 -912.852366035423 0.000000305441 -912.852366689648 -0.000000654225 -912.852366766832 -0.000000077184 -912.852366800155 -0.000000033323 -912.852366801837 -0.000000001682 -912.852366801856 -0.000000000020 -912.852366801900 -0.000000000044 -912.852366801890 0.000000000010 -912.852366802 19 9.093468971586e+02 -4.935027088988e+03 1.710199138350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01909580e+00 3.77099636e-02 -5.70229795e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 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 0.051097871 0.060182064 -0.003423194 0.006528610 0.006750041 -0.030090901 0.022820770 -0.017351741 0.064825305 -0.005915454 -0.024303513 0.003378282 -0.014895218 -0.015705155 0.001117451 -0.004063498 0.012826261 -0.002168727 0.012113122 0.008855497 -0.000011953 0.004326705 -0.009765880 0.001346485 -0.006802667 -0.014756781 0.001445694 0.012292709 0.015353709 0.001084888 0.002541259 -0.005443991 0.011036108 -0.050101809 -0.043093270 0.001788007 0.018867540 0.000100221 0.001629855 -0.019670964 0.000226463 -0.001841735 -0.008445835 0.009374370 -0.004878964 0.015407714 -0.000142754 0.001359554 0.005794865 -0.012229068 0.002189620 -0.013551366 0.006100613 -0.002054392 -0.011586904 0.010569036 -0.002501923 -0.016091639 0.012047710 -0.047312014 -0.005787819 0.006403490 -0.002425276 0.000010885 0.000689889 -0.005206876 0.005634953 -0.000066501 0.000309858 0.001319241 0.000711868 0.000060391 -0.002012785 -0.002911008 0.000234560 0.004244769 0.000030405 0.004180084 0.003548966 -0.008809412 0.002863973 -0.000277817 0.005216018 -0.000723648 -0.001934605 -0.003364794 0.000292189 -0.000802231 0.003626084 -0.000569185 -0.003316122 -0.000442530 -0.000232536 -0.001293249 -0.000677345 0.004299020 0.064825305 0.015789980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.866717203716 -912.866738061410 -0.000020857694 -912.866738136614 -0.000000075203 -912.866738150369 -0.000000013756 -912.866738219669 -0.000000069299 -912.866738225033 -0.000000005364 -912.866738225388 -0.000000000355 -912.866738225475 -0.000000000087 -912.866738225452 0.000000000023 -912.866738225 9 9.085743989671e+02 -4.910627273830e+03 1.698438071354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807461 -18.765422 -18.751656 -14.075204 -14.024834 -10.036360 -10.021019 -9.985661 -9.967853 -9.960248 -9.947583 -9.942148 -9.935603 -9.930761 -9.929375 -9.928112 -9.924174 -9.923703 -9.916516 -9.907109 -1.013685 -0.970583 -0.933856 -0.909674 -0.865092 -0.814721 -0.767714 -0.733419 -0.723721 -0.696398 -0.679053 -0.648816 -0.619954 -0.600093 -0.582180 -0.572135 -0.537931 -0.516600 -0.507573 -0.501206 -0.470000 -0.450784 -0.449164 -0.429975 -0.425005 -0.422743 -0.413997 -0.408744 -0.404991 -0.389852 -0.377116 -0.371310 -0.367909 -0.361857 -0.352654 -0.350499 -0.335944 -0.330334 -0.327269 -0.322113 -0.314909 -0.303595 -0.289806 -0.273688 -0.253566 -0.250999 -0.236957 -0.231289 -0.208244 -0.203883 -0.109735 -0.088367 -0.054822 -0.047785 -0.033516 0.008094 0.030662 0.041400 0.056340 0.087168 0.095646 0.100945 0.110987 0.115214 0.116715 0.123226 0.132065 0.136362 0.146335 0.149863 0.160974 0.161440 0.167178 0.174358 0.178355 0.186756 0.196578 0.201488 0.212984 0.218128 0.229442 0.234126 0.239015 0.243549 0.250932 0.259060 0.270170 0.274121 0.277063 0.282062 0.285142 0.301702 0.307904 0.318474 0.320772 0.327928 0.332678 0.336970 0.342058 0.345237 0.350990 0.356410 0.363670 0.364996 0.370652 0.375463 0.383770 0.389598 0.390807 0.392707 0.396524 0.403221 0.419130 0.426071 0.429610 0.432684 0.445023 0.463960 0.472510 0.481861 0.492072 0.504363 0.515624 0.524826 0.540106 0.549969 0.559955 0.560866 0.572446 0.578246 0.593541 0.610695 0.615395 0.619594 0.628903 0.648724 0.662878 0.687465 0.696249 0.701968 0.716981 0.745925 0.755407 0.770294 0.779855 0.793186 0.820590 0.834323 0.837084 0.848755 0.860774 0.872543 0.899907 0.908178 0.929107 0.940617 0.951742 0.972482 0.976807 0.981862 0.990516 1.005601 1.014584 1.025539 1.054301 1.079886 1.114929 1.123920 1.133840 1.163331 1.190182 1.205221 1.230867 1.256586 1.292797 1.319582 1.401566 1.419904 1.435637 1.447482 1.492023 1.568522 1.676054 1.712110 22.247909 22.350720 22.437531 22.457169 22.548515 22.559529 22.573789 22.593750 22.622813 22.647274 22.664734 22.671238 22.719351 22.744632 22.773093 31.470458 31.542423 41.454964 41.524551 41.559876 29.116199 29.117213 29.117388 22.043682 22.045226 15.958104 15.956091 15.953449 15.954649 15.953503 15.952969 15.953667 15.954410 15.955652 15.955550 15.954331 15.953408 15.954506 15.955663 15.955958 2.510815 2.306835 2.857014 2.107856 2.048426 1.541638 1.568645 1.533352 1.648564 1.678416 1.713280 1.678514 1.626961 1.674839 1.625659 1.487113 1.776960 1.357777 1.499564 1.540797 1.384134 1.409235 1.435787 1.397894 1.323131 1.320959 1.334445 2.138020 1.378765 1.405118 2.084727 1.117353 1.646868 1.575875 1.472984 1.614057 1.310504 1.578966 1.912138 1.485114 1.360958 1.362321 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13252 0.85917 0.97272 0.86125 1.21650 1.11229 1.04587 0.37739 0.27904 0.38656 1.13238 0.85936 0.95546 0.88996 1.02868 1.26577 1.14685 0.23905 0.51517 0.38366 1.13255 0.85916 0.97799 0.85408 1.25167 1.01540 1.10693 0.38461 0.37068 0.28030 1.15918 0.83103 0.82807 0.75920 0.98820 1.00085 1.12416 0.10774 0.17235 0.44785 1.15979 0.83021 0.89055 0.76354 0.95671 1.13732 0.81855 -0.05297 0.19598 0.26704 1.17433 0.81380 0.76238 0.33977 0.91106 0.86690 0.80903 -0.12514 0.03365 0.19044 1.17428 0.81379 0.74687 0.48179 0.89574 0.92256 0.80806 -0.13592 -0.18858 0.21364 1.17429 0.81398 0.75889 0.38174 0.85980 0.92584 0.82545 0.00164 0.06463 0.22295 1.17436 0.81381 0.75649 0.45945 0.92222 0.91245 0.76879 -0.16339 -0.28707 0.19844 1.17445 0.81397 0.77141 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0.23695 0.51525 0.24837 0.51510 0.24891 0.47338 0.15088 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 O O O N N C 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 -0.243311 -0.416337 -0.233373 -0.418633 0.033275 0.223781 0.267761 -0.029210 0.444440 0.023572 -0.479830 0.038436 -0.372040 -0.463590 -0.506119 -0.358790 -0.427484 -0.261138 -0.235574 0.192325 0.249160 0.248806 0.339613 0.265720 0.246747 0.263492 0.303674 0.208681 0.247833 0.236389 0.235993 0.375732 0.00000 -2.14762663e+00 -1.22896161e-01 -6.74357913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4587 -0.3124 -1.7140 5.7300 -101.2999 -111.8663 -121.7262 -4.1633 -7.9643 -0.6831 10.3309 -0.2355 -10.0954 -4.1633 -7.9643 -0.6831 -71.9740 -11.7804 13.2635 -53.6774 1.5260 -81.8203 0.6308 4.2716 -1.6559 10.1981 -7421.8577 -1115.9270 -348.1068 3.5674 -446.2327 -86.6593 35.8449 63.0374 70.0538 -1570.5057 -1680.5508 -265.5433 24.1588 15.6917 -17.6820 0 -912.8667382 6.499E-9 1.825E-5 7.6807507,-0.1750657,-7.505685,-3.0953446,-5.9212441,-0.5078465 C01 [X(C15H12N2O3)] -2.1476266 -0.1228962 -0.6743579 @ 0.000035120 0.000045262 0.000002223 -0.000011074 -0.000006745 0.000034238 -0.000025675 -0.000005523 -0.000014304 0.000006799 0.000029973 0.000006386 -0.000033975 -0.000041916 0.000007529 -0.000011897 -0.000033749 -0.000002593 0.000001609 -0.000017873 0.000005676 0.000028749 0.000025451 -0.000001758 -0.000009851 0.000014505 -0.000003413 0.000032917 0.000052197 -0.000019040 -0.000038529 -0.000001143 0.000018062 -0.000033527 -0.000068216 0.000007275 -0.000014723 -0.000004393 -0.000007178 0.000013899 -0.000005510 -0.000003082 0.000035715 0.000000500 -0.000023150 -0.000007946 0.000021827 0.000003825 0.000000674 -0.000006210 0.000001088 0.000001876 0.000012315 0.000005195 -0.000002406 0.000008836 0.000001947 0.000044383 0.000003708 -0.000018488 -0.000005383 -0.000003969 -0.000009424 0.000013940 -0.000015850 0.000002159 0.000005360 -0.000008643 0.000008555 -0.000004506 -0.000002857 -0.000009005 -0.000004337 -0.000000626 -0.000005957 -0.000005184 -0.000002271 0.000005397 -0.000001898 -0.000005981 0.000004930 0.000007156 0.000000250 0.000007021 -0.000002865 0.000004877 -0.000003095 0.000000996 0.000006396 0.000008348 -0.000002159 0.000005713 0.000004251 -0.000013256 -0.000000334 -0.000013618 256.1720999999999 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000258146 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20226.inp" -scrdir="/scratch/" chk=000258146-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 000258146 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 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 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 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| 0.000114 0.000035 0.043896 0.014102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.938850e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1390.7481093815 224 528 224 70 70 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 32 32 32 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 0 256.1720999999999 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150615 0.000000 4.927675 2.321732 0.000000 2.335070 6.731141 6.516183 0.000000 3.651367 5.814005 5.251166 2.790725 0.000000 3.630945 7.457958 7.189924 1.394633 2.472047 0.000000 4.821722 8.826004 8.633717 2.487445 3.792204 1.444999 0.000000 4.109791 7.018906 6.605524 2.396439 1.403214 1.422864 2.497908 0.000000 6.087557 9.662686 9.422938 3.775653 4.259162 2.476391 1.447036 2.856598 0.000000 2.453958 4.936214 4.381487 2.432879 1.331428 2.820284 4.264747 2.366399 5.078981 0.000000 2.934466 3.771694 2.886874 3.810853 2.457261 4.329226 5.773776 3.755031 6.550625 1.509133 0.000000 1.270828 5.453670 5.139490 1.412044 2.480155 2.487716 3.808931 2.839320 4.963834 1.490587 2.563660 0.000000 5.544076 8.068288 7.634760 3.715827 2.437867 2.468570 2.877373 1.434293 2.459753 3.659540 4.893151 4.273543 0.000000 6.366123 9.300766 8.955953 4.235040 3.712656 2.842560 2.501587 2.451096 1.440950 4.815618 6.158211 5.129107 1.387092 0.000000 3.164481 2.404375 2.479809 4.443172 3.509943 5.119978 6.524794 4.696792 7.377389 2.535455 1.548071 3.161760 5.846572 7.063309 0.000000 5.124234 9.556562 9.469401 2.976076 5.003022 2.531634 1.432086 3.825341 2.479853 5.211872 6.689416 4.386905 4.308660 3.800006 7.320005 0.000000 7.298398 11.026511 10.841720 4.963356 5.690388 3.783656 2.478264 4.287861 1.431268 6.483970 7.967002 6.249776 3.768284 2.501070 8.761540 2.830637 0.000000 6.503504 10.908218 10.854265 4.373468 6.238111 3.802535 2.462286 4.959702 2.850764 6.563517 8.054655 5.784854 5.140253 4.291706 8.688094 1.398479 2.446948 0.000000 7.479176 11.587971 11.485031 5.205876 6.530122 4.296786 2.852681 5.148698 2.463587 7.113783 8.622494 6.593780 4.923194 3.782101 9.338210 2.450677 1.397760 1.427929 0.000000 4.335854 1.404985 1.250378 5.884014 4.793109 6.583813 8.004926 6.079553 8.830103 3.876729 2.535509 4.539516 7.155782 8.432690 1.513864 8.801684 10.229398 10.178362 10.832070 0.000000 4.002773 4.046355 2.905234 4.559748 2.522468 4.800444 6.211452 3.922639 6.777403 2.130962 1.101936 3.471249 4.804735 6.156802 2.192187 7.280041 8.208242 8.597665 9.010995 2.798902 0.000000 2.834763 4.078931 2.741981 4.107428 3.206844 4.803852 6.224515 4.401026 7.097756 2.150463 1.105985 2.792522 5.590603 6.804788 2.163327 7.020176 8.487426 8.397686 9.056678 2.742543 1.787484 0.000000 2.498666 7.276155 7.164951 1.024726 3.814615 2.107814 2.707224 3.339186 4.134706 3.351730 4.615615 2.062656 4.564427 4.870129 5.104946 2.660801 5.116659 4.018013 5.078612 6.508718 5.456644 4.784586 0.000000 6.118056 7.988136 7.463202 4.559376 2.613825 3.439238 3.970117 2.163897 3.466559 3.942726 4.921430 4.863187 1.093595 2.177158 5.895914 5.401786 4.674354 6.214614 5.911319 7.067605 4.590348 5.673522 5.481073 0.000000 7.443967 10.143266 9.782102 5.330223 4.596166 3.937708 3.484193 3.448320 2.188445 5.783295 7.052595 6.197539 2.159941 1.095218 7.965319 4.666069 2.718270 4.913972 4.111658 9.288703 6.934009 7.725294 5.952690 2.526909 0.000000 3.775315 2.563514 3.221173 4.617136 3.471238 5.094425 6.431557 4.570269 7.163010 2.813551 2.209010 3.545088 5.578288 6.773402 1.105352 7.295979 8.525170 8.610981 9.164283 2.139034 2.567064 3.098922 5.326609 5.572472 7.615137 0.000000 2.481930 2.706835 3.115452 4.122761 3.944836 5.042676 6.388654 4.930686 7.408468 2.781773 2.187564 2.841021 6.210652 7.308389 1.106673 6.985435 8.735908 8.359282 9.153305 2.133112 3.103773 2.510109 4.593313 6.439022 8.282814 1.776953 0.000000 4.516065 9.194789 9.156454 2.692736 5.183086 2.800479 2.205962 4.215071 3.483867 5.107611 6.502600 4.020802 4.983827 4.701328 7.029458 1.096763 3.926938 2.146976 3.433636 8.476802 7.230242 6.727648 2.030795 6.055858 5.642069 7.106839 6.548945 0.000000 8.245388 11.726593 11.512754 5.917719 6.282973 4.653381 3.466428 4.909339 2.179617 7.214662 8.657786 7.141006 4.095502 2.713414 9.485366 3.926719 1.096092 3.444713 2.168410 10.926023 8.784472 9.223866 6.153085 4.823283 2.469081 9.189151 9.550497 5.023022 0.000000 6.980339 11.545223 11.550850 5.037718 7.160382 4.692256 3.453598 5.938997 3.945627 7.356334 8.816599 6.422936 6.211722 5.386575 9.380931 2.164413 3.435173 1.094885 2.188855 10.857915 9.438345 9.093182 4.490078 7.292386 5.990503 9.345765 8.948269 2.464359 4.345515 0.000000 8.529783 12.658439 12.579791 6.279008 7.605607 5.391793 3.947650 6.216293 3.456415 8.208412 9.716993 7.674304 5.894465 4.666213 10.423590 3.437708 2.167274 2.188245 1.095014 11.920368 10.095104 10.146553 6.095478 6.834439 4.810158 10.231069 10.225942 4.326532 2.503506 2.514717 0.000000 5.963282 0.995898 2.391800 7.640353 6.645478 8.378564 9.764708 7.900211 10.592157 5.774507 4.494853 6.324866 8.926039 10.190105 3.270617 10.502807 11.968926 11.863768 12.545919 1.969008 4.659329 4.664093 8.180339 8.786851 11.013926 3.502415 3.592108 10.126642 12.657658 12.497694 13.620987 0.000000 C15H12N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:19,18,17,16,14,13,11,15,9,7,8,10,20,6,12,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:32O1OO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s5;s10;s1s4s10;s8;s9s13;s11;s7;s9;s16;s17s18;s2s3s15;s11;s11;s4;s13;s14;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0268342 0.1411182 0.1290995 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= 10440 NPrTT= 54412 LenC2= 8809 LenP2D= 28793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.488313306408 -912.570102489048 -0.081789182640 -912.653330978915 -0.083228489867 -910.292704144593 2.360626834321 -912.521259952974 -2.228555808381 -912.752773826038 -0.231513873064 -912.808150575472 -0.055376749434 -912.834196823957 -0.026046248485 -912.863437663883 -0.029240839926 -912.866381979975 -0.002944316092 -912.866706394725 -0.000324414750 -912.866730377175 -0.000023982451 -912.866733140422 -0.000002763247 -912.866775676138 -0.000042535716 -912.866774008451 0.000001667687 -912.866776297905 -0.000002289454 -912.866776243951 0.000000053954 -912.866776343193 -0.000000099242 -912.866776345637 -0.000000002444 -912.866776345928 -0.000000000291 -912.866776345949 -0.000000000021 -912.866776345971 -0.000000000021 -912.866776346 22 9.085741376498e+02 -4.910626976146e+03 1.698437952768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237478. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.06D+03 1.92D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 2.62D+02 3.55D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.09D+00 1.06D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 7.80D-04 3.17D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.73D-07 3.15D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.58D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 3.66D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.722 -2.797 183.598 -19.328 -1.314 94.255 649.633 -29.030 436.690 -62.308 -1.707 170.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2160.300S 2018-02-22T10:17:44.000+01:00 -18.80745 -18.76542 -18.75166 -14.07520 -14.02483 -10.03636 -10.02102 -9.98566 -9.96785 -9.96025 -9.94759 -9.94216 -9.93561 -9.93077 -9.92938 -9.92812 -9.92418 -9.92371 -9.91651 -9.90711 -1.01368 -0.97058 -0.93385 -0.90968 -0.86509 -0.81473 -0.76772 -0.73342 -0.72372 -0.69640 -0.67905 -0.64882 -0.61995 -0.60009 -0.58218 -0.57214 -0.53793 -0.51661 -0.50757 -0.50121 -0.47001 -0.45079 -0.44916 -0.42998 -0.42500 -0.42274 -0.41400 -0.40874 -0.40499 -0.38985 -0.37712 -0.37131 -0.36791 -0.36185 -0.35265 -0.35050 -0.33595 -0.33034 -0.32727 -0.32212 -0.31491 -0.30359 -0.28981 -0.27369 -0.25357 -0.25100 -0.23696 -0.23129 -0.20824 -0.20388 -0.10974 -0.08837 -0.05483 -0.04778 -0.03351 0.00809 0.03066 0.04140 0.05634 0.08717 0.09564 0.10094 0.11098 0.11522 0.11671 0.12323 0.13206 0.13637 0.14635 0.14987 0.16097 0.16144 0.16717 0.17436 0.17836 0.18676 0.19658 0.20150 0.21297 0.21813 0.22945 0.23413 0.23902 0.24355 0.25095 0.25908 0.27021 0.27411 0.27706 0.28207 0.28514 0.30171 0.30791 0.31845 0.32076 0.32795 0.33268 0.33694 0.34205 0.34523 0.35099 0.35639 0.36367 0.36499 0.37063 0.37545 0.38375 0.38959 0.39081 0.39273 0.39653 0.40322 0.41913 0.42607 0.42960 0.43269 0.44502 0.46396 0.47251 0.48188 0.49207 0.50435 0.51562 0.52482 0.54007 0.54994 0.55994 0.56083 0.57242 0.57824 0.59350 0.61071 0.61538 0.61960 0.62890 0.64872 0.66287 0.68746 0.69624 0.70200 0.71697 0.74592 0.75539 0.77029 0.77987 0.79321 0.82058 0.83432 0.83706 0.84876 0.86079 0.87253 0.89991 0.90819 0.92912 0.94061 0.95174 0.97246 0.97681 0.98187 0.99051 1.00559 1.01457 1.02554 1.05431 1.07986 1.11495 1.12392 1.13384 1.16332 1.19023 1.20522 1.23087 1.25660 1.29280 1.31959 1.40157 1.41991 1.43564 1.44747 1.49204 1.56853 1.67605 1.71211 22.24790 22.35072 22.43753 22.45716 22.54851 22.55953 22.57379 22.59374 22.62282 22.64727 22.66473 22.67124 22.71935 22.74463 22.77308 31.47046 31.54242 41.45497 41.52455 41.55987 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 O O O N N C 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 -0.243312 -0.416336 -0.233383 -0.418777 0.033224 0.224000 0.267583 -0.029192 0.444231 0.023534 -0.479765 0.038502 -0.372058 -0.463460 -0.506133 -0.358678 -0.427375 -0.261149 -0.235613 0.192347 0.249149 0.248793 0.339608 0.265739 0.246725 0.263482 0.303688 0.208676 0.247802 0.236408 0.236015 0.375723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C C C C C C C -0.243312 -0.040613 -0.233383 -0.079169 0.033224 0.224000 0.267583 -0.029192 0.444231 0.023534 0.018178 0.038502 -0.106319 -0.216735 0.061037 -0.150002 -0.179573 -0.024741 0.000402 0.192347 0.00000 -2.13908254e+00 3.60747822e-03 7.11969567e-01 3.39722081e+02 -2.79674386e+00 1.83598097e+02 -1.93277437e+01 -1.31399195e+00 9.42548172e+01 -4.6372 0.0000 0.0006 0.0007 6.6041 11.6964 26.9187 28.1849 41.4534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7565 28.1536 41.3844 75.5865 93.2200 106.3714 160.6060 166.7129 186.6198 201.9413 266.0637 270.6468 337.5584 383.9195 402.1685 420.2037 425.2632 461.7952 472.9810 506.3808 516.5177 533.2521 545.4423 568.6452 575.6108 608.6070 638.4486 667.5933 675.3130 693.1015 738.4318 752.1859 756.4799 773.1130 783.2701 807.2207 812.2449 835.3857 879.2894 881.8755 882.7729 955.5972 964.6423 980.1453 995.5178 1004.5590 1033.3049 1039.5626 1078.1350 1093.7057 1134.2053 1150.6472 1181.8302 1184.5554 1227.0765 1238.3842 1241.8220 1259.9471 1268.1505 1278.4030 1301.6430 1311.5618 1332.5159 1368.6092 1404.7400 1413.3376 1429.2083 1439.4698 1448.3138 1452.6504 1460.7793 1518.7521 1531.8725 1571.7225 1606.1648 1613.6565 1631.1722 1667.5412 3003.7414 3015.9569 3059.5019 3099.2275 3116.8554 3130.7552 3141.8752 3148.4497 3167.9502 3174.3737 3512.4364 3512.5325 7.5468 10.8342 6.2232 3.3421 3.4893 4.3317 4.8845 7.4079 4.6014 6.2925 4.3527 3.6084 5.8612 6.3318 6.5220 5.0379 3.1987 4.1750 5.4328 1.9119 6.1844 3.6988 5.2883 3.0799 4.4606 7.2994 1.3709 4.4386 6.9768 4.0670 1.7365 1.5307 2.2759 3.1658 3.1393 2.7587 2.7507 1.6621 4.1940 2.0288 3.2604 1.3736 5.4607 1.3518 1.3717 2.6132 2.8120 2.3192 2.3994 2.1730 2.4083 1.3154 1.1079 1.6780 1.9589 1.7589 1.4886 2.1926 1.5549 1.9259 2.2530 2.0180 2.0718 1.7809 3.8991 2.9094 4.2144 1.1244 1.2529 2.3018 2.5693 5.4748 6.6510 7.0898 6.2010 5.2600 6.4282 8.1451 1.0605 1.0618 1.0986 1.1007 1.0875 1.0879 1.0890 1.0939 1.1003 1.0968 1.0755 1.0645 0.0032 0.0051 0.0063 0.0113 0.0179 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