Gaussian 09 GINC-KIMIK2019 CBGUSER 000136340 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14200.inp" -scrdir="/scratch/" chk=000136340.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000136340 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 26 10 4 5 6 10 5 8 13 9 14 7 11 12 8 9 15 16 17 18 19 20 21 22 23 24 25 1.3553 0.9809 1.222 1.4982 1.4981 1.5232 1.4673 1.4897 1.5129 1.0726 1.5129 1.0725 1.5865 1.5333 1.5333 1.5674 1.5675 1.0904 1.0916 1.0948 1.0948 1.0916 1.0964 1.0952 1.0935 1.0964 1.0934 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 7 7 11 6 6 6 8 8 9 4 4 4 7 7 16 5 5 5 7 7 18 1 1 2 6 6 6 20 20 21 6 6 6 23 23 24 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 26 6 10 6 10 10 8 13 8 13 13 9 14 9 14 14 7 11 12 11 12 12 8 9 15 9 15 15 7 16 17 16 17 17 7 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 111.9369 108.4306 120.1242 108.4316 120.0432 123.3391 108.8122 123.8008 107.3951 122.5108 119.6923 108.8106 124.2561 107.388 122.2158 119.5628 94.5286 112.8821 112.8324 113.6681 113.6246 108.8482 102.971 102.9651 116.7457 99.5798 116.0768 116.0776 95.4451 113.1243 111.8852 113.9438 112.3867 109.5216 95.4486 111.8849 113.1378 112.3681 113.9685 109.5024 124.2759 110.6819 125.042 110.7458 110.7101 113.2756 107.8395 105.7892 108.2192 110.7324 113.3322 110.7011 105.7865 107.8386 108.1864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 26 26 6 6 10 10 6 6 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 8 8 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 14 14 14 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 6 6 6 9 9 9 15 15 15 6 6 6 8 8 8 15 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 3 8 13 8 13 9 14 9 14 7 11 12 7 11 12 7 11 12 1 2 1 2 1 2 9 14 9 14 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 8 9 15 8 9 15 8 9 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 0.0399 179.9168 1.2919 -147.7783 150.962 1.8918 -1.2971 148.3115 -150.8355 -1.2269 -31.6012 86.4667 -149.6044 31.6081 149.6761 -86.3951 179.9199 -62.0121 61.9167 120.1216 -60.0027 49.9823 -130.142 -94.8694 85.0063 -0.0024 -143.9426 144.606 0.6657 30.1485 -88.7987 146.9298 -33.5114 -152.4586 83.2699 -179.3018 61.751 -62.5205 -30.1467 -146.9087 88.8352 33.514 -83.248 152.4959 178.5863 61.8242 -62.4319 51.5972 -51.5984 -179.9986 -65.8281 -169.0237 62.5761 168.9522 65.7566 -62.6436 75.0565 -165.3773 -43.6081 -178.7694 -59.2032 62.566 -51.038 68.5282 -169.7026 -74.9225 43.767 165.527 178.9567 -62.3538 59.4062 51.2007 169.8903 -68.3498 -51.1088 67.1843 -167.4822 54.6961 172.9892 -61.6773 -179.9289 -61.6358 63.6976 51.109 167.4782 -67.2101 -54.7007 61.6684 -173.0198 179.9249 -63.706 61.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4937 LenP2D= 17750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.39D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00355 0.00525 0.01117 0.01341 0.01685 0.01952 0.02107 0.02210 0.02950 0.03619 0.03885 0.04009 0.04539 0.05148 0.05222 0.05406 0.05522 0.05605 0.05697 0.05789 0.06002 0.06024 0.06182 0.06366 0.06692 0.07136 0.07605 0.08132 0.09276 0.10053 0.11385 0.13248 0.14823 0.15451 0.15759 0.15979 0.16013 0.16069 0.16452 0.16618 0.17548 0.19953 0.22200 0.23275 0.23898 0.24272 0.25399 0.26273 0.27100 0.28250 0.29571 0.30200 0.31622 0.32287 0.33933 0.34075 0.34217 0.34236 0.34264 0.34493 0.34648 0.34757 0.34874 0.36208 0.36464 0.36984 0.37929 0.42842 0.47995 0.59887 1.08829 RFO step: Lambda=-3.02308601D-06. 1 2 3 0.00154386 0.00000254 0.00000000 0.00000251 0.00000097 0.00000097 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.67344 1.88000 2.37610 2.96359 2.96587 2.92540 2.77590 2.88746 2.90399 2.06018 2.90653 2.05996 2.99129 2.92537 2.92724 2.95421 2.95532 2.07896 2.08235 2.09054 2.09067 2.08127 2.08638 2.09072 2.08455 2.08638 2.08455 2.09065 1.88799 1.88170 2.12085 1.87904 2.12480 2.14127 1.85056 2.09043 1.85914 2.12607 2.17378 1.85091 2.09156 1.85927 2.12811 2.17196 1.66538 1.97015 1.96648 1.98090 1.98142 1.89390 1.80168 1.79933 2.00527 1.75228 2.03332 2.03471 1.69508 1.98605 1.94834 1.99028 1.94868 1.89133 1.69391 1.94835 1.98616 1.95015 1.98914 1.89194 2.10638 1.96206 2.21474 1.91616 1.92506 1.96718 1.88835 1.87704 1.88777 1.91557 1.96827 1.92647 1.87463 1.88839 1.88812 -0.00205 3.13927 -0.00273 -2.57847 2.60808 0.03233 -0.00228 2.57225 -2.61503 -0.04049 -0.53331 1.53216 -2.59813 0.54002 2.60548 -1.52481 -3.13652 -1.07106 1.08183 0.60756 -2.53433 -0.61013 2.53117 3.13945 -0.00244 -0.00005 -2.64694 2.64687 -0.00002 0.54687 -1.55176 2.58391 -0.56542 -2.66405 1.47163 3.08802 0.98940 -1.15811 -0.54574 -2.58385 1.55092 0.56517 -1.47294 2.66183 -3.08690 1.15818 -0.99023 0.90587 -0.91248 3.13830 -1.15096 -2.96932 1.08146 2.95870 1.14034 -1.09206 1.22835 -2.97552 -0.86363 3.09887 -1.10500 1.00689 -0.96425 1.11506 -3.05624 -1.26315 0.82610 2.94018 -3.13183 -1.04258 1.07150 0.93160 3.02084 -1.14826 -0.92295 1.17245 -2.95972 0.93137 3.02678 -1.10540 -3.13773 -1.04233 1.10868 0.92546 2.96215 -1.16892 -0.93075 1.10594 -3.02513 3.13928 -1.10721 1.04490 0.00025 0.00009 -0.00059 0.00037 0.00013 0.00031 0.00011 0.00019 0.00009 -0.00006 -0.00005 0.00002 0.00012 0.00016 -0.00014 0.00013 0.00002 0.00003 -0.00026 0.00000 -0.00010 0.00015 -0.00012 0.00004 0.00012 -0.00009 0.00008 0.00004 -0.00003 -0.00006 0.00015 0.00002 0.00005 -0.00010 -0.00003 0.00013 0.00000 0.00015 -0.00014 -0.00007 0.00006 -0.00009 0.00011 -0.00004 -0.00002 0.00001 0.00004 0.00007 -0.00001 -0.00008 0.00003 -0.00002 0.00003 -0.00008 -0.00001 0.00004 0.00005 0.00003 -0.00006 -0.00009 0.00002 0.00004 0.00016 -0.00006 -0.00005 -0.00005 -0.00009 0.00008 -0.00003 -0.00024 0.00027 -0.00003 0.00007 0.00014 -0.00002 -0.00013 -0.00005 0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00009 0.00005 0.00016 0.00000 0.00011 0.00004 -0.00005 0.00011 0.00002 -0.00004 0.00003 -0.00003 -0.00007 0.00000 -0.00006 -0.00008 -0.00001 -0.00008 0.00000 0.00007 -0.00006 0.00001 -0.00003 0.00004 -0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00009 0.00006 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00001 0.00003 0.00002 0.00000 0.00004 0.00012 0.00006 0.00002 0.00010 0.00004 0.00007 0.00015 0.00009 -0.00006 -0.00006 0.00002 -0.00005 -0.00004 0.00004 -0.00006 -0.00006 0.00002 0.00008 0.00004 0.00007 0.00009 0.00005 0.00008 0.00006 0.00002 0.00005 -0.00005 -0.00002 -0.00001 -0.00009 -0.00005 -0.00004 -0.00010 -0.00007 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00005 0.00006 -0.00033 -0.00026 0.00000 -0.00015 0.00013 0.00001 0.00086 -0.00048 0.00009 0.00017 -0.00005 0.00014 0.00055 0.00005 -0.00003 0.00006 0.00017 -0.00001 0.00006 0.00001 0.00008 0.00012 0.00015 0.00004 0.00016 0.00012 0.00017 -0.00001 0.00035 0.00002 -0.00028 0.00012 -0.00085 0.00067 0.00017 0.00042 0.00007 0.00036 -0.00067 0.00006 -0.00003 0.00014 -0.00002 -0.00009 -0.00011 -0.00018 0.00045 0.00033 -0.00025 -0.00022 -0.00005 0.00003 0.00010 -0.00003 0.00004 -0.00010 -0.00012 -0.00032 0.00021 -0.00013 0.00045 -0.00006 -0.00007 -0.00002 -0.00006 0.00000 0.00023 -0.00007 -0.00002 -0.00013 0.00016 -0.00011 0.00026 0.00028 -0.00015 -0.00033 0.00001 0.00021 0.00014 -0.00027 -0.00014 0.00013 -0.00007 0.00044 0.00063 0.00006 0.00044 0.00098 0.00136 0.00021 0.00009 0.00006 -0.00006 -0.00005 0.00021 0.00013 -0.00022 0.00004 -0.00003 -0.00063 -0.00037 -0.00044 -0.00047 -0.00026 0.00024 0.00044 0.00033 0.00053 0.00019 0.00016 -0.00046 -0.00049 0.00006 0.00041 0.00057 -0.00017 0.00018 0.00034 0.00012 0.00048 0.00064 -0.00018 -0.00014 0.00002 -0.00014 -0.00010 0.00006 -0.00008 -0.00004 0.00012 0.00008 0.00012 0.00016 0.00023 0.00027 0.00031 0.00046 0.00050 0.00054 0.00006 -0.00003 0.00036 0.00002 -0.00007 0.00032 -0.00024 -0.00032 0.00006 0.00007 0.00013 -0.00006 0.00007 0.00013 -0.00005 -0.00001 0.00005 -0.00013 0.00000 -0.00050 -0.00033 0.00001 -0.00049 -0.00032 -0.00012 -0.00062 -0.00045 0.00003 -0.00003 0.00004 0.00008 0.00002 0.00010 0.00012 0.00006 0.00013 0.00067 -0.00003 -0.00019 -0.00023 -0.00012 0.00101 -0.00014 0.00051 0.00019 -0.00010 -0.00047 0.00000 0.00029 -0.00004 -0.00030 -0.00001 -0.00003 0.00005 -0.00034 -0.00007 -0.00009 0.00014 -0.00011 0.00006 0.00017 -0.00006 0.00011 0.00000 -0.00060 -0.00019 0.00205 0.00001 0.00024 -0.00137 -0.00005 0.00084 -0.00017 0.00049 -0.00065 0.00006 -0.00037 -0.00010 -0.00045 0.00059 -0.00007 -0.00043 0.00029 0.00068 -0.00011 -0.00031 -0.00040 0.00001 0.00029 -0.00015 0.00038 -0.00022 0.00030 -0.00001 0.00004 -0.00052 0.00039 -0.00015 0.00048 0.00004 0.00008 -0.00045 -0.00008 -0.00005 0.00018 -0.00096 0.00078 -0.00042 0.00052 0.00066 -0.00018 -0.00082 0.00019 0.00013 0.00013 -0.00029 -0.00015 -0.00008 0.00026 -0.00089 0.00082 0.00036 0.00042 0.00067 0.00073 0.00000 0.00065 0.00240 0.00306 -0.00048 0.00011 -0.00042 -0.00023 0.00035 -0.00017 -0.00207 -0.00148 -0.00200 -0.00154 0.00030 -0.00285 -0.00102 -0.00060 0.00123 -0.00007 -0.00035 -0.00089 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-0.00024 2.67377 1.87971 2.37591 2.96321 2.96588 2.92643 2.77662 2.88750 2.90427 2.06025 2.90601 2.06010 2.99214 2.92538 2.92692 2.95426 2.95546 2.07900 2.08208 2.09048 2.09067 2.08153 2.08642 2.09081 2.08488 2.08644 2.08482 2.09064 1.88774 1.88153 2.12262 1.87916 2.12419 2.14057 1.85069 2.09169 1.85905 2.12692 2.17246 1.85103 2.09116 1.85930 2.12763 2.17246 1.66520 1.96953 1.96723 1.98191 1.98107 1.89337 1.80123 1.79937 2.00567 1.75210 2.03373 2.03438 1.69526 1.98572 1.94859 1.98964 1.94952 1.89112 1.69432 1.94838 1.98619 1.94970 1.98929 1.89181 2.10653 1.96097 2.21568 1.91563 1.92584 1.96812 1.88802 1.87589 1.88797 1.91590 1.96854 1.92591 1.87435 1.88843 1.88831 -0.00249 3.14072 -0.00230 -2.57761 2.60972 0.03442 -0.00207 2.57300 -2.61257 -0.03750 -0.53384 1.53247 -2.59842 0.53957 2.60588 -1.52501 -3.13921 -1.07290 1.07939 0.60555 -2.53430 -0.61274 2.53059 3.13917 -0.00068 0.00007 -2.64713 2.64552 -0.00168 0.54695 -1.55090 2.58511 -0.56542 -2.66327 1.47274 3.08874 0.99090 -1.15628 -0.54579 -2.58360 1.55130 0.56499 -1.47283 2.66207 -3.08712 1.15825 -0.99004 0.90624 -0.91180 3.13911 -1.15014 -2.96818 1.08273 2.95970 1.14166 -1.09061 1.22809 -2.97604 -0.86270 3.09861 -1.10551 1.00783 -0.96465 1.11442 -3.05543 -1.25873 0.83056 2.94468 -3.12742 -1.03813 1.07599 0.93535 3.02464 -1.14442 -0.92318 1.17168 -2.96061 0.93101 3.02588 -1.10642 -3.13839 -1.04353 1.10736 0.92523 2.96200 -1.16949 -0.93046 1.10632 -3.02517 3.13938 -1.10703 1.04467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000097 0.008634 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925292e-06 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 26 10 4 5 6 10 5 8 13 9 14 7 11 12 8 9 15 16 17 18 19 20 21 22 23 24 25 1.4147 0.9949 1.2574 1.5683 1.5695 1.5481 1.4689 1.528 1.5367 1.0902 1.5381 1.0901 1.5829 1.548 1.549 1.5633 1.5639 1.1001 1.1019 1.1063 1.1063 1.1014 1.1041 1.1064 1.1031 1.1041 1.1031 1.1063 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 7 7 11 6 6 6 8 8 9 4 4 4 7 7 16 5 5 5 7 7 18 1 1 2 6 6 6 20 20 21 6 6 6 23 23 24 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 26 6 10 6 10 10 8 13 8 13 13 9 14 9 14 14 7 11 12 11 12 12 8 9 15 9 15 15 7 16 17 16 17 17 7 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 108.1737 107.8137 121.516 107.6608 121.7424 122.6858 106.0296 119.7729 106.5212 121.8147 124.5485 106.0494 119.8374 106.5281 121.9314 124.4442 95.4194 112.8812 112.6712 113.4972 113.5271 108.5126 103.2287 103.0938 114.8937 100.3983 116.5005 116.5803 97.1212 113.7925 111.6315 114.0347 111.6514 108.3654 97.0539 111.6324 113.7985 111.7353 113.9695 108.4004 120.6867 112.4179 126.8954 109.7879 110.298 112.7113 108.1946 107.5462 108.1614 109.7539 112.7736 110.3787 107.4086 108.1966 108.1814 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 26 26 6 6 10 10 6 6 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 8 8 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 14 14 14 3 3 3 11 11 11 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 6 6 6 9 9 9 15 15 15 6 6 6 8 8 8 15 15 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 3 8 13 8 13 9 14 9 14 7 11 12 7 11 12 7 11 12 1 2 1 2 1 2 9 14 9 14 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 8 9 15 8 9 15 8 9 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 -0.1172 179.867 -0.1562 -147.7355 149.4317 1.8524 -0.1309 147.3793 -149.8304 -2.3202 -30.5561 87.7861 -148.8621 30.9409 149.2831 -87.3651 -179.7095 -61.3673 61.9845 34.8104 -145.2066 -34.9578 145.0253 179.877 -0.14 -0.003 -151.6586 151.6545 -0.0011 31.3332 -88.9094 148.0474 -32.3961 -152.6387 84.318 176.9308 56.6882 -66.3551 -31.2687 -148.0437 88.8612 32.3818 -84.3932 152.5117 -176.8661 66.3589 -56.7362 51.9025 -52.2815 179.8112 -65.9454 -170.1293 61.9634 169.5208 65.3368 -62.5705 70.3791 -170.4849 -49.4826 177.5522 -63.3119 57.6904 -55.2477 63.8883 -175.1094 -72.373 47.3318 168.46 -179.4405 -59.7356 61.3925 53.3765 173.0813 -65.7905 -52.8812 67.1765 -169.5797 53.3638 173.4215 -63.3347 -179.7787 -59.721 63.5228 53.0249 169.7186 -66.9742 -53.328 63.3658 -173.3271 179.8677 -63.4385 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279458 0.000000 2.322667 2.388651 0.000000 3.494968 3.148886 1.498165 0.000000 2.905782 3.588417 1.498127 1.489677 0.000000 3.353675 3.381683 1.523222 2.451053 2.451038 0.000000 4.402969 4.527972 2.284491 2.279436 2.279509 1.586530 0.000000 4.732392 4.292804 2.448514 1.512918 2.419839 2.467852 1.567437 0.000000 4.041609 4.815307 2.448427 2.419696 1.512876 2.467791 1.567489 2.394088 0.000000 1.355340 1.222049 1.467335 2.569850 2.568770 2.632497 3.729390 3.775126 3.773927 0.000000 4.227506 3.461940 2.547045 3.239166 3.769044 1.533282 2.611724 3.011772 3.877979 3.230103 0.000000 3.399359 4.116086 2.546343 3.768282 3.237641 1.533320 2.611108 3.877562 3.010104 3.228360 2.494208 0.000000 3.822324 3.129833 2.276575 1.072582 2.255455 3.420515 3.319554 2.246544 3.372412 2.856591 3.983117 4.737764 0.000000 2.824981 3.885170 2.281115 2.252303 1.072500 3.424649 3.318953 3.368186 2.245021 2.862385 4.742000 3.988577 2.637929 0.000000 5.370183 5.488063 3.322711 3.312915 3.312974 2.294179 1.090440 2.269044 2.269100 4.729578 2.985254 2.984947 4.312699 4.311812 0.000000 5.255426 4.361301 2.972973 2.185804 3.355154 2.791064 2.244393 1.091615 3.406501 4.116821 2.734241 4.280092 2.665684 4.309249 2.687984 0.000000 5.527885 5.216020 3.352273 2.173117 2.883424 3.456721 2.227713 1.094841 2.640145 4.669678 4.071876 4.752192 2.653402 3.654947 2.678703 1.785790 0.000000 4.945139 5.656642 3.352074 2.883057 2.173051 3.456512 2.227502 2.639800 1.094806 4.668614 4.752645 4.070195 3.661873 2.647708 2.678518 3.697538 2.410444 0.000000 4.075894 5.260425 2.973323 3.355222 2.185894 2.791530 2.244702 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AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323375 0.000000 2.396721 2.440600 0.000000 2.936941 3.777583 1.568262 0.000000 2.943310 3.780436 1.569472 1.527976 0.000000 3.860934 3.074233 1.548057 2.518202 2.516730 0.000000 4.650851 4.487294 2.316247 2.324019 2.324257 1.582925 0.000000 4.397307 4.733765 2.480308 1.536727 2.455949 2.466195 1.563299 0.000000 4.405315 4.738377 2.482670 2.457139 1.538070 2.464351 1.563886 2.402534 0.000000 1.414721 1.257377 1.468944 2.650600 2.654590 2.647706 3.756666 3.815087 3.820635 0.000000 4.521651 3.292925 2.580018 3.318792 3.851559 1.548041 2.618411 3.018756 3.888669 3.245830 0.000000 4.522173 3.297556 2.577701 3.849101 3.309689 1.549030 2.619682 3.890022 3.010445 3.247399 2.513701 0.000000 2.720824 4.046333 2.312131 1.090200 2.297734 3.478400 3.392825 2.334576 3.448157 2.893921 4.052046 4.805188 0.000000 2.734137 4.051291 2.313863 2.298891 1.090083 3.476161 3.392666 3.447461 2.334641 2.900915 4.807643 4.039144 2.679251 0.000000 5.724783 5.341370 3.354495 3.366869 3.367741 2.276405 1.100137 2.277941 2.279411 4.748956 2.961800 2.967492 4.402673 4.403200 0.000000 4.822756 4.903716 3.009927 2.223081 3.409127 2.796729 2.249756 1.101935 3.423263 4.155910 2.737893 4.298600 2.754277 4.392900 2.692203 0.000000 5.130077 5.749865 3.407739 2.199712 2.926600 3.463285 2.223487 1.106265 2.661392 4.742924 4.079921 4.769150 2.773268 3.771534 2.680870 1.790602 0.000000 5.137214 5.754011 3.410035 2.928536 2.200964 3.462700 2.225119 2.663083 1.106336 4.747769 4.770275 4.072452 3.772938 2.773191 2.683327 3.725862 2.440593 0.000000 4.834492 4.909658 3.011479 3.409248 2.223905 2.791516 2.249039 3.422134 1.101358 4.163197 4.290974 2.724036 4.392592 2.754071 2.693434 4.370902 3.723654 1.790588 0.000000 4.400434 2.700110 2.913338 3.942210 4.384878 2.184629 3.566157 3.965700 4.639698 3.065070 1.104064 2.706074 4.540432 5.203404 3.974680 3.693390 5.059454 5.612084 4.916651 0.000000 5.599096 4.270977 3.528457 4.165221 4.614326 2.192883 2.898229 3.517069 4.309205 4.299576 1.106360 2.786911 4.973832 5.625471 2.814971 3.154884 4.454501 5.113415 4.606160 1.790474 0.000000 4.515307 3.670408 2.796223 3.060728 4.007820 2.220777 2.889636 2.688418 4.213849 3.450150 1.103097 3.500216 3.590654 4.962710 3.302527 2.080245 3.712743 4.948283 4.844454 1.780479 1.789316 0.000000 4.424868 2.722730 2.926760 4.394950 3.953575 2.185064 3.567258 4.643281 3.971173 3.087394 2.690846 1.104066 5.215148 4.553338 3.971607 4.920534 5.614642 5.064401 3.695762 2.412077 3.062626 3.707508 0.000000 4.490440 3.647850 2.779286 3.996800 3.042978 2.222427 2.907594 4.219852 2.692949 3.426917 3.498923 1.103095 4.945885 3.561592 3.335875 4.855046 4.955183 3.719776 2.086781 3.708729 3.831573 4.388167 1.778912 0.000000 5.601028 4.288426 3.524869 4.607067 4.141686 2.194761 2.885431 4.305106 3.483074 4.306253 2.804696 1.106327 5.621349 4.945047 2.805328 4.617029 5.101678 4.419309 3.107173 3.111682 2.622821 3.839076 1.790472 1.789514 0.000000 0.994851 2.370618 3.244487 3.898677 3.904050 4.599589 5.547838 5.329527 5.336998 1.967008 5.106398 5.107319 3.613044 3.624332 6.598922 5.668332 6.096340 6.103073 5.679512 4.787657 6.189951 5.123042 4.812832 5.095144 6.195584 0.000000 1.3654543 0.9579628 0.7658710 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= 147 147 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4928 LenP2D= 17635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.861279381965 -538.970179038916 -0.108899656950 -539.072184830165 -0.102005791250 -538.180442274883 0.891742555282 -539.066177349911 -0.885735075028 -539.171924649228 -0.105747299317 -539.172868150191 -0.000943500964 -539.173048202156 -0.000180051965 -539.173062075068 -0.000013872912 -539.172899626601 0.000162448467 -539.172899598648 0.000000027953 -539.172899789024 -0.000000190376 -539.172900168284 -0.000000379260 -539.172900230733 -0.000000062448 -539.172900231544 -0.000000000812 -539.172900231600 -0.000000000055 -539.172900231606 -0.000000000006 -539.172900232 17 5.373989299532e+02 -2.800197115569e+03 9.523504081942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23571234e-01 1.10098677e-01 -5.93412916e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008735451 0.005384205 -0.033306205 -0.034114534 -0.007496646 0.036692664 -0.017244684 -0.005655660 -0.003139606 0.009678625 0.014845233 0.036206250 0.010123373 0.020523217 -0.032208752 0.011464695 -0.005888764 -0.000745426 0.005569411 0.004062642 0.000106891 0.001711394 -0.011068167 -0.005538266 0.002586824 -0.010938298 0.004192583 0.033496864 -0.003059289 -0.003462988 -0.000813856 -0.000576439 0.003062701 -0.000685064 0.000271629 -0.003093225 -0.009849780 0.007401034 0.006855062 -0.010791627 0.007505398 -0.005012759 0.003715251 -0.006186874 -0.000558211 0.001953092 -0.003503881 0.005779311 0.005752661 0.003175055 0.000553291 0.006079553 0.003157629 -0.000433833 0.001471742 -0.002633901 -0.006470893 -0.005003285 -0.003111303 -0.001542354 0.004860133 -0.005123349 -0.000306738 0.001269165 0.003955275 0.004878991 -0.004959575 -0.003810488 0.001490615 0.001147473 0.004994172 -0.004156922 0.004680739 -0.005273095 -0.000892915 -0.013363140 -0.000949333 0.001050732 0.036692664 0.011361523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.194446829472 -539.194478371038 -0.000031541566 -539.194477822609 0.000000548428 -539.194478830955 -0.000001008346 -539.194478842224 -0.000000011270 -539.194478880915 -0.000000038691 -539.194478882209 -0.000000001293 -539.194478882244 -0.000000000036 -539.194478882243 0.000000000001 -539.194478882 9 5.365334150153e+02 -2.777283963240e+03 9.414614649640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.800758 -18.755978 -10.029644 -9.924006 -9.917386 -9.917371 -9.917168 -9.907066 -9.900356 -9.900328 -9.874842 -9.874680 -1.004446 -0.923708 -0.847441 -0.712675 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85938 0.95160 0.89744 1.03155 1.13719 1.27454 0.25344 0.38218 0.52371 1.13253 0.85916 0.97360 0.86270 1.23078 1.11543 1.02991 0.37069 0.29818 0.38279 1.17421 0.81399 0.72480 0.51279 0.86845 0.85191 0.91708 -0.00842 -0.10891 0.10998 1.17432 0.81415 0.73447 0.57981 0.87985 0.88084 0.85800 0.11269 0.13746 0.07962 1.17432 0.81415 0.73446 0.57940 0.87296 0.88022 0.86462 0.10386 0.13882 0.08913 1.17440 0.81394 0.72313 0.51641 0.83108 0.85413 0.87382 0.04215 -0.10185 -0.07628 1.17439 0.81407 0.72108 0.63412 0.89402 0.86356 0.83697 0.19512 0.10301 0.01692 1.17430 0.81419 0.72407 0.64517 0.86853 0.88698 0.90226 0.13278 0.18362 0.15936 1.17430 0.81419 0.72403 0.64560 0.86784 0.88630 0.90328 0.12924 0.18030 0.16471 1.17465 0.81377 0.80364 0.27390 0.91991 0.79482 0.72060 0.16316 0.08009 0.19640 1.17423 0.81426 0.72129 0.72734 0.92937 0.90171 0.88325 0.23781 0.21145 0.17338 1.17423 0.81426 0.72139 0.72712 0.92943 0.90338 0.88101 0.23871 0.21452 0.17006 0.51246 0.20398 0.51254 0.20465 0.51771 0.22999 0.51508 0.25462 0.51206 0.27512 0.51202 0.27528 0.51530 0.25385 0.50820 0.24356 0.51088 0.28206 0.51406 0.26693 0.50831 0.24434 0.51399 0.26672 0.51089 0.28171 0.47405 0.14708 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.443395 -0.255758 0.144124 -0.251209 -0.251942 0.349067 -0.253243 -0.491265 -0.489793 0.059052 -0.774090 -0.774112 0.283566 0.282808 0.252302 0.230295 0.212818 0.212696 0.230853 0.248243 0.207062 0.219011 0.247354 0.219287 0.207405 0.378862 0.00000 6.63101036e-01 5.86290392e-01 2.24092006e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6854 1.4902 0.0570 2.2505 -69.0780 -74.1322 -70.7948 -5.6697 -0.1114 -0.3007 2.2570 -2.7972 0.5402 -5.6697 -0.1114 -0.3007 -27.8427 17.4797 15.0962 5.1252 28.9592 4.5343 -3.1083 9.0821 5.3990 1.0921 -942.0286 -779.1841 -429.9573 -83.5025 -3.8566 -0.2091 -2.8743 -8.7047 -3.7301 -308.9763 -253.6231 -203.2057 -5.0634 -3.4651 0.4369 0 -539.1944789 5.206E-9 2.162E-4 1.678043,-2.0796538,0.4016107,-4.2152926,-0.0828191,-0.2235312 C01 [X(C10H14O2)] 0.663101 0.5862904 0.0224092 @ 0.000052898 0.000284505 -0.000044764 0.000208027 0.000566680 0.000050392 -0.000371592 0.000127007 -0.000022210 -0.000006995 0.000590390 0.000055316 0.000049449 0.000097744 -0.000113373 0.000085106 -0.000195378 -0.000193731 0.000093698 -0.000322088 -0.000189012 0.000109667 0.000045569 0.000419332 -0.000090517 0.000340829 0.000197628 -0.000255029 -0.001138052 -0.000365528 0.000095972 -0.000106722 -0.000099663 0.000027520 -0.000162930 0.000307047 0.000170806 -0.000118989 0.000219916 0.000052593 -0.000018319 -0.000109817 0.000132627 0.000150063 -0.000080359 -0.000077727 0.000000212 -0.000289783 -0.000010410 0.000001370 0.000032042 -0.000073100 -0.000068345 0.000062335 -0.000075233 -0.000151624 -0.000086876 0.000050186 0.000148919 0.000094052 -0.000032819 -0.000082417 0.000015761 -0.000099096 -0.000021226 0.000157014 0.000040839 0.000121331 -0.000077447 0.000037762 0.000055629 -0.000057222 -0.000026395 -0.000110496 0.000072640 -0.000088237 -0.000033663 0.000046311 152.1058 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000136340 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20346.inp" -scrdir="/scratch/" chk=000136340-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 000136340 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 (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| 0.001156 0.000219 0.063692 0.014650 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.260438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.0946224216 148 344 148 45 45 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323375 0.000000 2.396721 2.440600 0.000000 2.936940 3.777582 1.568262 0.000000 2.943310 3.780436 1.569472 1.527976 0.000000 3.860934 3.074233 1.548056 2.518201 2.516730 0.000000 4.650851 4.487293 2.316246 2.324020 2.324257 1.582924 0.000000 4.397306 4.733764 2.480308 1.536726 2.455949 2.466194 1.563299 0.000000 4.405315 4.738377 2.482670 2.457139 1.538070 2.464350 1.563885 2.402534 0.000000 1.414721 1.257377 1.468944 2.650600 2.654590 2.647707 3.756666 3.815087 3.820635 0.000000 4.521651 3.292925 2.580018 3.318792 3.851559 1.548041 2.618411 3.018755 3.888669 3.245831 0.000000 4.522173 3.297555 2.577700 3.849101 3.309689 1.549030 2.619682 3.890022 3.010445 3.247399 2.513700 0.000000 2.720823 4.046332 2.312131 1.090200 2.297734 3.478400 3.392826 2.334576 3.448158 2.893921 4.052047 4.805188 0.000000 2.734136 4.051291 2.313863 2.298891 1.090083 3.476161 3.392666 3.447461 2.334641 2.900915 4.807643 4.039144 2.679251 0.000000 5.724783 5.341370 3.354495 3.366869 3.367741 2.276405 1.100138 2.277942 2.279411 4.748957 2.961800 2.967492 4.402674 4.403200 0.000000 4.822757 4.903716 3.009928 2.223082 3.409127 2.796729 2.249757 1.101935 3.423263 4.155911 2.737893 4.298601 2.754278 4.392901 2.692203 0.000000 5.130077 5.749866 3.407740 2.199713 2.926600 3.463285 2.223488 1.106266 2.661393 4.742925 4.079921 4.769151 2.773269 3.771534 2.680870 1.790603 0.000000 5.137214 5.754011 3.410035 2.928536 2.200965 3.462700 2.225119 2.663083 1.106337 4.747770 4.770275 4.072452 3.772938 2.773192 2.683327 3.725862 2.440593 0.000000 4.834492 4.909659 3.011479 3.409248 2.223906 2.791516 2.249039 3.422134 1.101358 4.163197 4.290974 2.724036 4.392592 2.754072 2.693434 4.370903 3.723655 1.790589 0.000000 4.400433 2.700109 2.913338 3.942209 4.384878 2.184629 3.566157 3.965699 4.639698 3.065070 1.104064 2.706073 4.540432 5.203403 3.974680 3.693389 5.059454 5.612084 4.916651 0.000000 5.599096 4.270976 3.528457 4.165221 4.614326 2.192883 2.898230 3.517069 4.309205 4.299576 1.106360 2.786910 4.973833 5.625471 2.814971 3.154884 4.454502 5.113415 4.606160 1.790474 0.000000 4.515306 3.670408 2.796222 3.060727 4.007820 2.220776 2.889636 2.688418 4.213849 3.450150 1.103097 3.500216 3.590655 4.962710 3.302527 2.080245 3.712743 4.948283 4.844454 1.780479 1.789317 0.000000 4.424869 2.722730 2.926760 4.394950 3.953575 2.185065 3.567259 4.643281 3.971173 3.087395 2.690846 1.104066 5.215148 4.553338 3.971607 4.920535 5.614642 5.064402 3.695762 2.412077 3.062626 3.707508 0.000000 4.490439 3.647850 2.779285 3.996799 3.042978 2.222427 2.907594 4.219851 2.692948 3.426916 3.498923 1.103096 4.945884 3.561591 3.335875 4.855046 4.955183 3.719776 2.086781 3.708729 3.831573 4.388167 1.778912 0.000000 5.601027 4.288425 3.524868 4.607067 4.141686 2.194761 2.885431 4.305106 3.483073 4.306253 2.804696 1.106326 5.621349 4.945047 2.805328 4.617029 5.101678 4.419309 3.107173 3.111682 2.622821 3.839076 1.790471 1.789514 0.000000 0.994852 2.370618 3.244487 3.898677 3.904050 4.599589 5.547838 5.329526 5.336998 1.967008 5.106398 5.107319 3.613044 3.624331 6.598922 5.668332 6.096340 6.103073 5.679513 4.787657 6.189951 5.123042 4.812832 5.095143 6.195583 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,7,4,5,10,6,3,1,2/E:(1,2)(3,4)(6,7)/CRV:8.3,12.1/rA:26OO1CCCCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s4s7;s5s7;s1s2s3;s6;s6;s4;s5;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3654543 0.9579630 0.7658711 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= 5050 NPrTT= 25494 LenC2= 4928 LenP2D= 17635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.901359853040 -539.000076404937 -0.098716551897 -539.072330655088 -0.072254250151 -538.365017646638 0.707313008450 -539.123848198968 -0.758830552330 -539.190894439538 -0.067046240570 -539.194152475517 -0.003258035978 -539.194589489252 -0.000437013735 -539.194611704558 -0.000022215306 -539.194612591734 -0.000000887176 -539.194507402530 0.000105189203 -539.194507543804 -0.000000141274 -539.194507485838 0.000000057966 -539.194507675580 -0.000000189742 -539.194507679993 -0.000000004414 -539.194507680104 -0.000000000111 -539.194507680124 -0.000000000020 -539.194507680127 -0.000000000003 -539.194507680 18 5.365332593336e+02 -2.777283866703e+03 9.414614772672e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453391. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 1.30D+02 6.65D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 3.71D+01 1.58D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 8.21D-02 7.28D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 8.49D-05 1.27D-03. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 8.50D-09 1.21D-05. 5 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 5.51D-13 9.67D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.79D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.180 5.267 108.389 0.024 0.007 90.380 188.022 21.797 201.271 0.079 0.054 150.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.800S 2017-07-10T20:22:19.000+02:00 -18.80076 -18.75598 -10.02965 -9.92401 -9.91739 -9.91737 -9.91716 -9.90707 -9.90036 -9.90033 -9.87484 -9.87468 -1.00445 -0.92371 -0.84745 -0.71268 -0.69305 -0.64927 -0.60719 -0.60340 -0.56929 -0.51496 -0.49418 -0.47922 -0.45972 -0.42676 -0.40742 -0.40038 -0.39212 -0.37844 -0.37606 -0.35113 -0.33567 -0.33420 -0.33145 -0.32143 -0.31785 -0.30432 -0.30349 -0.27534 -0.27024 -0.26566 -0.24915 -0.23997 -0.22047 -0.04685 0.04470 0.08392 0.09019 0.09128 0.09713 0.10152 0.11462 0.12200 0.13246 0.13459 0.14055 0.15008 0.15425 0.15771 0.16151 0.16745 0.18010 0.18401 0.18940 0.20412 0.20948 0.21882 0.22364 0.23307 0.25343 0.26243 0.27836 0.28430 0.28901 0.30682 0.30815 0.30998 0.32371 0.34561 0.34782 0.36483 0.37367 0.39152 0.40102 0.41302 0.43087 0.43659 0.43702 0.46014 0.47320 0.47412 0.49970 0.50322 0.51756 0.51873 0.52837 0.55528 0.55971 0.56870 0.60384 0.65403 0.67449 0.73744 0.75982 0.79110 0.80618 0.80792 0.85954 0.86186 0.87303 0.91975 0.94361 0.94905 0.98453 1.00611 1.01835 1.03391 1.06841 1.09978 1.13629 1.14847 1.15667 1.16166 1.18371 1.21082 1.21962 1.23239 1.26695 1.26923 1.32277 1.32590 1.39091 1.41804 1.57723 1.74737 22.39840 22.51101 22.56424 22.60209 22.62559 22.65726 22.66876 22.67539 22.67569 22.71559 41.46318 41.56533 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 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.443391 -0.255743 0.144052 -0.251193 -0.252002 0.348880 -0.253087 -0.491273 -0.489713 0.059102 -0.774078 -0.774047 0.283532 0.282809 0.252248 0.230288 0.212828 0.212695 0.230839 0.248259 0.207060 0.219001 0.247367 0.219291 0.207409 0.378867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.064524 -0.255743 0.144052 0.032339 0.030807 0.348880 -0.000839 -0.048157 -0.046179 0.059102 -0.099758 -0.099979 0.00000 -6.34059743e-01 -6.18095872e-01 -2.30945623e-03 1.14180251e+02 5.26695240e+00 1.08388787e+02 2.42499027e-02 7.21806144e-03 9.03801038e+01 -16.6699 -13.2010 -0.0006 0.0001 0.0004 3.9444 68.9138 135.1302 154.1335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.9050 135.1252 154.1240 154.8730 208.2574 221.8347 294.4508 300.8514 341.8271 414.3943 450.5506 458.8521 477.0975 513.2347 562.0778 572.9808 629.1650 647.6704 711.2365 727.3771 834.9751 854.9385 864.8010 872.6549 904.5528 912.4431 932.2306 948.6702 957.9507 977.0360 997.5406 1000.6710 1007.8467 1035.7815 1049.4504 1081.4996 1120.0560 1131.2880 1149.1263 1163.8802 1193.2448 1219.2927 1228.1782 1250.3087 1254.8878 1285.9029 1287.9297 1323.2134 1368.2752 1378.4523 1398.3370 1458.3916 1465.1907 1478.3334 1482.9217 1494.2872 1514.5806 1645.1421 2981.9428 2985.6509 3010.0131 3013.1549 3073.2932 3077.3072 3079.4829 3084.8680 3091.4848 3092.8290 3095.9852 3186.7886 3200.7960 3523.8340 9.5098 3.7600 1.3093 3.9325 2.0526 1.0927 3.5869 2.5556 3.4313 2.8944 2.0734 2.3847 2.9782 2.6532 3.6797 1.3904 3.7453 3.9060 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