Gaussian 09 GINC-KIMIK2030 CBGUSER 000244825 EM64L-G09RevD.01 23-Jan-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19880.inp" -scrdir="/scratch/" chk=000244825.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244825 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 16 14 14 12 12 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 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 20 20 20 18 5 18 26 19 6 7 8 9 10 9 21 10 22 12 23 24 25 12 13 14 19 15 27 16 28 17 29 17 30 31 20 32 33 34 1.2129 1.4287 1.4172 1.0224 1.1567 1.4078 1.4052 1.4661 1.4074 1.4118 1.3915 1.0912 1.3926 1.0915 1.3483 1.0988 1.0966 1.0877 1.4834 1.4041 1.4036 1.4346 1.3968 1.0899 1.3975 1.0888 1.399 1.0894 1.3984 1.0892 1.0887 1.5029 1.0984 1.1043 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 6 6 7 2 2 9 4 4 9 4 4 10 4 4 12 5 5 6 5 5 7 12 12 13 8 8 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 2 18 18 18 32 32 33 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 18 26 26 7 8 8 9 10 10 9 21 21 10 22 22 12 23 23 6 24 24 7 25 25 13 14 14 11 19 19 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 2 20 20 32 33 34 33 34 34 126.1617 115.4969 118.3396 119.0986 119.021 121.8708 122.5694 117.3897 120.0409 120.9227 119.8613 119.2129 120.6728 120.0206 119.3052 126.2871 114.5005 119.2039 119.5516 120.3515 120.0969 119.7068 120.8777 119.4146 120.0771 119.9754 119.9472 121.9526 123.1474 114.8943 119.8423 120.0758 120.0818 119.8438 120.1299 120.0239 120.2144 119.8016 119.984 120.2073 119.809 119.9836 119.9441 120.0077 120.0481 122.4881 123.9841 113.5276 112.6236 109.6499 112.7209 106.6691 108.1259 106.709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 3 3 19 19 12 12 1 1 -1 -2 180.8298 estimate D2E/DX2|estimate D2E/DX2 180.2149 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 18 18 26 26 5 5 26 26 7 7 8 8 6 6 8 8 6 6 7 7 2 2 10 10 2 2 9 9 4 4 21 21 4 4 22 22 4 4 23 23 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 5 5 5 5 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 9 10 9 10 1 20 1 20 9 21 9 21 10 22 10 22 12 23 12 23 6 24 6 24 7 25 7 25 5 24 5 24 5 25 5 25 11 19 11 19 8 19 8 19 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 32 33 34 32 33 34 -1.6616 178.3227 177.8468 -2.169 -0.6819 179.4273 179.8222 -0.0685 -0.8926 179.7503 -179.7898 0.8531 0.527 -179.0411 179.3915 -0.1766 -137.1242 41.7984 44.0104 -137.067 -179.789 0.2182 0.2271 -179.7656 179.4307 -0.2279 -0.5847 179.7568 0.5164 -179.4908 179.8776 -0.1296 0.2024 179.866 179.7736 -0.5628 -179.7528 1.1588 1.3704 -177.7181 -126.4841 52.6745 53.3043 -127.5371 179.4307 -0.5014 -0.3577 179.7101 -179.536 1.0232 0.2526 -179.1882 0.2045 -179.8959 -179.8633 0.0363 0.0062 -179.8698 179.4476 -0.4284 0.0541 179.9074 -179.8453 0.008 -0.16 179.9868 179.7158 -0.1374 118.4983 -0.1072 -118.8248 -61.6129 179.7816 61.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9016 LenP2D= 29067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00674 0.01010 0.01309 0.01382 0.01460 0.01682 0.01716 0.01755 0.01797 0.01973 0.02005 0.02032 0.02044 0.02057 0.02069 0.02083 0.02092 0.02100 0.02104 0.02111 0.02112 0.02117 0.02118 0.02127 0.02207 0.02595 0.03695 0.07146 0.07498 0.07959 0.08390 0.15083 0.15447 0.15927 0.15986 0.15998 0.16000 0.16000 0.16001 0.16001 0.16005 0.16008 0.16024 0.16068 0.16322 0.21688 0.21985 0.21998 0.22244 0.22885 0.23007 0.23559 0.23836 0.24137 0.24558 0.24647 0.24998 0.25233 0.31654 0.33064 0.33294 0.33770 0.33823 0.33890 0.33916 0.34111 0.34664 0.34819 0.34861 0.34890 0.34931 0.34940 0.34990 0.35097 0.36477 0.40219 0.40451 0.41327 0.41499 0.41599 0.41891 0.43652 0.43950 0.43975 0.45083 0.45417 0.45499 0.45853 0.46353 0.47378 0.50336 0.56915 0.61758 0.87400 1.23151 RFO step: Lambda=-2.28134375D-08. 1 2 0.00067591 0.00000031 0.00000025 0.00000004 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 R35 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 2.38792 2.67997 2.65204 1.93420 2.26437 2.70111 2.70235 2.76184 2.68772 2.69190 2.65297 2.07349 2.64739 2.06301 2.62069 2.07592 2.06129 2.07465 2.82458 2.69000 2.69157 2.72100 2.66523 2.07077 2.66298 2.07020 2.67069 2.07015 2.67444 2.07054 2.06989 2.88776 2.08990 2.07700 2.08986 2.24928 2.01169 2.02221 2.04288 2.04378 2.19652 2.15358 2.05102 2.07859 2.14329 2.07296 2.06694 2.10795 2.10554 2.06969 2.30402 1.97514 2.00396 2.07867 2.08502 2.11949 2.11499 2.08904 2.07915 2.09839 2.12364 2.06115 2.14341 2.12299 2.01662 2.11138 2.08664 2.08513 2.10919 2.09955 2.07394 2.10040 2.08659 2.09620 2.10238 2.08673 2.09396 2.08163 2.10181 2.09969 2.15442 2.14670 1.98207 1.94286 1.89502 1.94357 1.89703 1.88675 1.89766 3.17764 3.14453 0.00150 -3.14121 -3.14066 -0.00018 -0.00048 3.14082 -3.14151 -0.00021 -0.00173 3.14056 -3.13905 0.00324 0.00125 -3.14031 3.13816 -0.00340 -3.11428 0.01370 0.03200 -3.12320 3.14095 -0.00001 0.00049 -3.14047 -3.14147 -0.00016 -0.00094 3.14037 0.00087 -3.14136 -3.14142 -0.00047 0.00004 -3.14127 -3.14159 0.00029 -3.11423 0.04826 0.04115 -3.07955 -2.79729 0.32458 0.35033 -2.81098 3.12662 -0.00737 -0.02080 3.12841 -3.12449 0.05169 0.02301 -3.08399 0.00528 -3.13650 3.13927 -0.00251 -0.00976 -3.13499 3.09774 -0.02749 0.00852 3.13839 -3.13289 -0.00302 -0.00630 -3.13618 3.11886 -0.01102 2.07754 -0.01002 -2.09880 -1.06376 3.13186 1.04308 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 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0.00007 -0.00006 0.00013 0.00001 -0.00006 0.00007 -0.00012 0.00000 -0.00010 -0.00003 0.00003 0.00009 0.00007 0.00003 -0.00005 -0.00008 0.00004 0.00008 -0.00002 0.00001 -0.00003 -0.00006 0.00001 -0.00003 -0.00119 -0.00110 -0.00115 -0.00110 -0.00101 -0.00106 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00013 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00006 -0.00009 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00008 0.00012 -0.00004 0.00010 0.00001 -0.00012 0.00003 0.00001 -0.00003 0.00001 0.00009 -0.00011 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00007 0.00006 -0.00001 0.00002 0.00005 0.00001 0.00007 0.00008 0.00002 0.00010 0.00003 -0.00003 -0.00013 -0.00005 -0.00015 0.00007 -0.00007 0.00008 -0.00005 -0.00004 0.00001 -0.00006 -0.00001 -0.00028 -0.00051 -0.00026 -0.00050 -0.00001 -0.00004 0.00005 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00007 -0.00004 0.00006 0.00009 0.00003 0.00003 -0.00002 -0.00002 -0.00052 0.00016 -0.00028 0.00040 -0.00020 -0.00084 -0.00026 -0.00090 0.00009 -0.00003 0.00015 0.00003 -0.00007 0.00003 -0.00014 -0.00003 -0.00011 -0.00005 0.00002 0.00007 0.00007 0.00002 -0.00003 -0.00008 0.00003 0.00009 -0.00002 0.00004 -0.00002 -0.00007 0.00003 -0.00002 -0.00115 -0.00106 -0.00111 -0.00105 -0.00096 -0.00101 2.38794 2.67998 2.65202 1.93420 2.26435 2.70113 2.70238 2.76182 2.68773 2.69191 2.65298 2.07349 2.64740 2.06301 2.62063 2.07591 2.06129 2.07465 2.82471 2.69002 2.69158 2.72095 2.66524 2.07078 2.66299 2.07020 2.67070 2.07015 2.67445 2.07055 2.06989 2.88782 2.08990 2.07701 2.08985 2.24932 2.01168 2.02219 2.04289 2.04376 2.19652 2.15355 2.05103 2.07860 2.14328 2.07299 2.06691 2.10795 2.10557 2.06967 2.30408 1.97505 2.00399 2.07866 2.08500 2.11952 2.11499 2.08904 2.07916 2.09830 2.12375 2.06111 2.14350 2.12300 2.01650 2.11141 2.08665 2.08510 2.10921 2.09964 2.07383 2.10040 2.08660 2.09619 2.10239 2.08671 2.09397 2.08162 2.10180 2.09971 2.15446 2.14667 1.98206 1.94281 1.89495 1.94363 1.89701 1.88677 1.89771 3.17765 3.14460 0.00158 -3.14119 -3.14056 -0.00015 -0.00051 3.14069 -3.14155 -0.00035 -0.00166 3.14050 -3.13897 0.00319 0.00121 -3.14030 3.13810 -0.00341 -3.11456 0.01319 0.03174 -3.12370 3.14094 -0.00005 0.00054 -3.14045 -3.14144 -0.00013 -0.00097 3.14034 0.00080 -3.14141 -3.14136 -0.00038 0.00007 -3.14124 3.14158 0.00027 -3.11474 0.04843 0.04087 -3.07915 -2.79749 0.32374 0.35007 -2.81188 3.12671 -0.00740 -0.02064 3.12844 -3.12456 0.05172 0.02287 -3.08403 0.00517 -3.13655 3.13928 -0.00244 -0.00969 -3.13497 3.09771 -0.02756 0.00856 3.13848 -3.13291 -0.00299 -0.00631 -3.13625 3.11889 -0.01104 2.07639 -0.01108 -2.09991 -1.06481 3.13090 1.04207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003134 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.635741e-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 R35 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 20 20 20 18 5 18 26 19 6 7 8 9 10 9 21 10 22 12 23 24 25 12 13 14 19 15 27 16 28 17 29 17 30 31 20 32 33 34 1.2636 1.4182 1.4034 1.0235 1.1983 1.4294 1.43 1.4615 1.4223 1.4245 1.4039 1.0972 1.4009 1.0917 1.3868 1.0985 1.0908 1.0979 1.4947 1.4235 1.4243 1.4399 1.4104 1.0958 1.4092 1.0955 1.4133 1.0955 1.4153 1.0957 1.0953 1.5281 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 18 6 6 7 2 2 9 4 4 9 4 4 10 4 4 12 5 5 6 5 5 7 12 12 13 8 8 11 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 1 2 18 18 18 32 32 33 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 20 20 20 18 26 26 7 8 8 9 10 10 9 21 21 10 22 22 12 23 23 6 24 24 7 25 25 13 14 14 11 19 19 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 2 20 20 32 33 34 33 34 34 128.8743 115.2616 115.8641 117.0484 117.0997 125.8514 123.3909 117.5149 119.0942 122.8012 118.7719 118.4269 120.7769 120.6388 118.5843 132.0106 113.1671 114.8183 119.0991 119.4629 121.438 121.1802 119.6932 119.1266 120.2286 121.6754 118.095 122.8081 121.6382 115.5437 120.9733 119.5559 119.4694 120.8479 120.2952 118.828 120.3439 119.5529 120.1032 120.4575 119.5605 119.9753 119.2687 120.4246 120.3033 123.4392 122.9968 113.564 111.3174 108.5764 111.3581 108.6916 108.1029 108.7281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 3 19 12 1 -1 182.0656 -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 18 18 26 26 5 5 26 26 7 7 8 8 6 6 8 8 6 6 7 7 2 2 10 10 2 2 9 9 4 4 21 21 4 4 22 22 4 4 23 23 13 13 14 14 12 12 14 14 12 12 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 5 5 5 5 18 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 9 10 9 10 1 20 1 20 9 21 9 21 10 22 10 22 12 23 12 23 6 24 6 24 7 25 7 25 5 24 5 24 5 25 5 25 11 19 11 19 8 19 8 19 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 32 33 34 32 33 0.0858 -179.9782 -179.9466 -0.0105 -0.0275 179.9557 -179.9951 -0.0118 -0.099 179.9411 -179.8545 0.1856 0.0718 -179.9263 179.8032 -0.1949 -178.4353 0.7851 1.8334 -178.9462 179.9633 -0.0008 0.0282 -179.9358 -179.9928 -0.0091 -0.0539 179.9298 0.0498 -179.9869 -179.9902 -0.0269 0.0022 -179.9816 180.0003 0.0166 -178.432 2.7653 2.3577 -176.445 -160.2731 18.5972 20.0724 -161.0573 179.1419 -0.4222 -1.1915 179.2445 -179.0201 2.9618 1.3184 -176.6997 0.3023 -179.708 179.8667 -0.1436 -0.5593 -179.6216 177.4874 -1.5749 0.4883 179.8165 -179.5013 -0.1732 -0.3608 -179.6898 178.6976 -0.6314 119.0342 -0.5742 -120.2524 -60.9492 179.4425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307840 0.000000 8.150373 6.646220 0.000000 5.217184 4.236777 3.776412 0.000000 2.914644 1.428668 5.507835 2.809165 0.000000 4.137336 3.745049 4.938505 1.407784 2.418465 0.000000 5.270111 3.708601 3.507626 1.405247 2.425096 2.425018 0.000000 6.563373 5.702798 3.520295 1.466107 4.274889 2.476672 2.509946 0.000000 2.801471 2.487324 5.692695 2.435464 1.407423 1.391509 2.806518 3.763173 0.000000 4.307413 2.426915 4.501531 2.431209 1.411764 2.800508 1.392625 3.783953 2.441991 0.000000 8.977698 8.045229 3.479173 3.868070 6.634160 4.881042 4.561713 2.476989 6.185305 5.935195 0.000000 7.647724 6.599213 2.591264 2.511454 5.202478 3.652780 3.126700 1.348348 4.865183 4.481232 1.483385 0.000000 9.797539 8.951957 3.768480 4.889369 7.565829 5.776724 5.599814 3.584959 7.064760 6.921599 1.404092 2.501913 0.000000 9.599010 8.682331 4.599756 4.497827 7.269511 5.496409 5.170641 3.086180 6.813584 6.550814 1.403607 2.500216 2.430891 0.000000 11.076613 10.296074 5.031189 6.164176 8.895662 7.010922 6.907509 4.781436 8.340017 8.254252 2.423720 3.782370 1.396803 2.799858 0.000000 10.903407 10.064341 5.678132 5.860623 8.646951 6.784017 6.566290 4.422254 8.130409 7.947703 2.423908 3.781825 2.799981 1.397485 2.421969 0.000000 11.583312 10.799250 5.860746 6.575859 9.377106 7.450072 7.322688 5.121913 8.813682 8.706022 2.799564 4.282924 2.423878 2.423833 1.399035 1.398401 0.000000 1.212873 1.417223 7.858548 5.229032 2.537534 4.412411 4.956016 6.665691 3.023049 3.773783 9.065818 7.658562 9.927276 9.701573 11.252404 11.055673 11.768344 0.000000 7.815554 6.489294 1.156717 3.000637 5.207545 4.211135 3.075699 2.447769 5.172739 4.294389 2.459711 1.434618 3.006956 3.588294 4.336981 4.757100 5.061545 7.652969 0.000000 2.401612 2.442932 8.952250 6.605716 3.819522 5.886167 6.151220 8.062546 4.504342 4.844927 10.434271 8.997836 11.293250 11.074840 12.638454 12.445451 13.170058 1.502942 8.870163 0.000000 4.559531 4.629546 5.500579 2.168488 3.404909 1.091211 3.415808 2.683483 2.146904 3.891718 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-12.8352 -20.3688 -9219.7643 -521.4666 -980.1565 513.0499 -569.1496 -14.3823 66.6042 -202.4833 110.3999 -1977.8772 -2048.6810 -218.6513 173.1163 -59.9840 1.5413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349629 0.000000 8.887378 7.103449 0.000000 5.380508 4.286642 3.952921 0.000000 2.990211 1.418181 5.939472 2.870199 0.000000 4.273836 3.760062 5.380346 1.429368 2.436369 0.000000 5.393415 3.728467 3.497970 1.430024 2.461343 2.438663 0.000000 6.698959 5.745834 3.580478 1.461505 4.328193 2.466245 2.574706 0.000000 2.916861 2.500856 6.229998 2.487597 1.422280 1.403891 2.841726 3.782947 0.000000 4.392463 2.430430 4.674682 2.461268 1.424493 2.797735 1.400940 3.836780 2.454049 0.000000 9.223885 8.212483 3.531962 3.945177 6.803962 4.965573 4.716597 2.530544 6.310359 6.102589 0.000000 7.974929 6.794588 2.637716 2.602348 5.401964 3.814266 3.229947 1.386808 5.065331 4.622789 1.494706 0.000000 10.458737 9.290018 3.553048 5.113000 7.907251 6.243090 5.656855 3.787913 7.545949 7.054303 1.423486 2.530384 0.000000 9.394014 8.704565 4.887060 4.460817 7.290783 5.156780 5.507004 3.022919 6.552976 6.822289 1.424315 2.549245 2.442258 0.000000 11.658470 10.611346 4.892496 6.374454 9.213221 7.398450 7.022989 4.976414 8.748535 8.421559 2.466154 3.830658 1.410379 2.820594 0.000000 10.712505 10.101417 5.930765 5.862702 8.688510 6.506562 6.901263 4.420299 7.906730 8.226683 2.464310 3.841165 2.817777 1.409186 2.440498 0.000000 11.781576 10.985091 5.943344 6.698738 9.567867 7.519757 7.568612 5.240005 8.915160 8.947273 2.856936 4.351500 2.449578 2.451658 1.413270 1.415254 0.000000 1.263633 1.403400 8.437165 5.316885 2.545392 4.481691 4.994769 6.738234 3.083187 3.780835 9.257560 7.901579 10.408988 9.604082 11.685282 10.973150 11.949537 0.000000 8.360904 6.816538 1.198252 3.123882 5.525342 4.529552 3.089832 2.468084 5.557098 4.438321 2.482640 1.439892 2.862388 3.786251 4.264403 4.930391 5.132574 8.069354 0.000000 2.456665 2.453455 9.493151 6.693648 3.835291 5.968561 6.176367 8.140970 4.582816 4.842058 10.635884 9.236021 11.734690 11.053308 13.045856 12.435281 13.375550 1.528139 9.261361 0.000000 4.699867 4.648845 6.004898 2.181015 3.424529 1.097246 3.434759 2.645125 2.154402 3.894970 4.904257 4.023824 6.252327 4.805721 7.262723 6.060963 7.189028 5.156235 5.016055 6.679686 0.000000 6.415636 4.579132 2.530836 2.197266 3.438102 3.441633 1.091699 2.852929 3.933076 2.148937 4.480713 3.011984 5.198761 5.488861 6.600330 6.829510 7.315553 5.915103 2.403925 6.981774 4.356339 0.000000 6.796981 6.214362 4.586794 2.146163 4.814778 2.558366 3.487678 1.098528 3.962226 4.605586 2.670786 2.099740 4.043370 2.628928 5.012710 3.959398 4.987477 7.035311 3.422506 8.508272 2.256789 3.914003 0.000000 2.204485 2.749296 7.302657 3.477465 2.176888 2.181318 3.932480 4.647561 1.090786 3.441786 7.137471 5.987498 8.420223 7.223587 9.560080 8.523792 9.614129 2.795119 6.587864 4.315677 2.495383 5.023733 4.627447 0.000000 4.899991 2.641056 4.827477 3.449494 2.187198 3.895587 2.159901 4.729254 3.449604 1.097858 6.812759 5.318870 7.630148 7.655561 9.027069 9.047043 9.669196 4.041310 4.859762 4.794317 4.992825 2.457637 5.587802 4.350065 0.000000 3.222698 1.023532 7.068020 4.779460 2.073105 4.509470 3.934406 6.231007 3.379800 2.535652 8.603167 7.137654 9.584348 9.223626 10.946625 10.630838 11.429112 2.066494 6.953586 2.507133 5.480524 4.595155 6.831793 3.753606 2.295586 0.000000 10.573375 9.201069 2.861297 5.228255 7.869545 6.487205 5.506462 4.085847 7.695098 6.871807 2.183112 2.737518 1.095806 3.438693 2.170393 3.913549 3.437854 10.399744 2.502388 11.646522 6.664648 4.876625 4.579792 8.641500 7.311618 9.386603 0.000000 8.629925 8.134553 5.320103 4.045668 6.743763 4.496749 5.243826 2.743687 5.874830 6.456296 2.191585 2.781596 3.442619 1.095503 3.915245 2.162102 3.434652 8.932051 4.155724 10.408541 4.014814 5.424992 2.069628 6.449628 7.372168 8.734763 4.355887 0.000000 12.595080 11.448967 5.306320 7.274196 10.069668 8.360909 7.803782 5.922900 9.685284 9.196369 3.453100 4.700407 2.171025 3.916036 1.095477 3.436491 2.179549 12.567109 4.888784 13.892332 8.277788 7.278294 6.038978 10.528690 9.722914 11.725202 2.489791 5.010605 0.000000 11.002494 10.599454 6.940601 6.465845 9.205366 6.919702 7.610549 5.080325 8.301253 8.879564 3.452126 4.717636 3.913345 2.170206 3.435437 1.095685 2.180133 11.370714 5.900476 12.860536 6.330471 7.647315 4.436351 8.807258 9.758293 11.199058 5.009111 2.478114 4.345671 0.000000 12.795249 12.058243 6.958465 7.773978 10.640277 8.549494 8.662853 6.313098 9.950121 10.039645 3.952272 5.446829 3.443501 3.444094 2.182872 2.183364 1.095337 12.999894 6.197862 14.437619 8.160501 8.406506 5.999981 10.613868 10.764419 12.516112 4.342815 4.335791 2.517403 2.515393 0.000000 3.178085 2.763205 9.491713 6.957200 4.129041 6.352546 6.320116 8.406462 5.014123 4.963228 10.859087 9.431200 11.874962 11.382877 13.211438 12.769465 13.631150 2.187931 9.349348 1.105928 7.123258 7.043488 8.844477 4.863628 4.773262 2.566853 11.703247 10.816890 14.005535 13.259975 14.702336 0.000000 2.566528 3.372053 10.471448 7.464743 4.668928 6.588859 7.087008 8.883572 5.184984 5.800586 11.404829 10.047518 12.553619 11.725765 13.832297 13.084421 14.084990 2.147873 10.173606 1.099102 7.172859 7.949445 9.147151 4.703809 5.843122 3.576415 12.523700 11.019385 14.710566 13.441286 15.129267 1.791701 0.000000 3.184874 2.755184 9.520505 6.951581 4.122620 6.349840 6.311002 8.400451 5.012171 4.952867 10.849636 9.428974 11.931328 11.298538 13.259509 12.692058 13.617714 2.188427 9.364026 1.105908 7.122635 7.032567 8.837086 4.865147 4.759308 2.552307 11.815077 10.662539 14.094437 13.134130 14.687632 1.790579 1.792094 0.000000 1.1303690 0.1135694 0.1036713 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= 214 214 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8914 LenP2D= 28716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.467812195163 -839.447074894483 0.020737300680 -839.680035948073 -0.232961053590 -839.721259352365 -0.041223404291 -839.793837515071 -0.072578162706 -839.797775941289 -0.003938426218 -839.798980046369 -0.001204105080 -839.799075944617 -0.000095898247 -839.799098603273 -0.000022658656 -839.799127927845 -0.000029324572 -839.799127705247 0.000000222598 -839.799128253345 -0.000000548098 -839.799128310859 -0.000000057514 -839.799128334503 -0.000000023644 -839.799128337078 -0.000000002575 -839.799128337252 -0.000000000174 -839.799128337283 -0.000000000031 -839.799128337266 0.000000000017 -839.799128337 18 8.364485715511e+02 -4.555122512421e+03 1.578260312866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07524632e-01 7.77134555e-01 6.30736256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 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 1 1 -0.008423544 -0.056842256 0.044718227 -0.003331722 -0.004298501 0.003519142 0.015440387 0.016981474 -0.088090765 -0.010971015 -0.001604277 0.003899928 0.018426419 0.005355734 -0.005530215 -0.002315908 -0.000271872 0.004538338 -0.002349823 0.007114587 -0.007761089 0.019517844 -0.000580084 0.017275549 0.007674334 -0.014146468 0.008974307 0.000697283 0.000260730 -0.000734879 0.007342211 0.001971116 -0.001211443 -0.018079465 0.003008052 -0.012831689 0.000414265 -0.002787352 -0.006660565 0.002172070 0.002723753 0.005774591 -0.005184893 -0.007163069 -0.006143273 -0.004069221 0.005192571 0.008576554 -0.010563251 -0.001149426 0.002570204 -0.001121734 0.054964889 -0.042195395 -0.010739151 -0.018035962 0.081403054 0.019147717 -0.001906161 -0.000289263 -0.001578190 -0.002136910 0.001799832 -0.001129581 0.001372024 -0.000343889 -0.004281940 -0.003382821 -0.001956219 -0.002065674 0.004285069 -0.002997523 0.003465463 0.004439759 -0.002945827 0.002092200 -0.000621176 0.000466397 0.002036353 -0.001683910 -0.002961207 0.003257845 0.003214209 0.001387979 -0.002291534 -0.002889771 -0.002039788 -0.001968432 0.002574740 0.003111863 -0.004653527 -0.000342928 0.000920075 -0.001781268 0.000967514 -0.005190489 -0.003413104 -0.000145352 0.000411862 -0.001371413 0.005562075 0.000535610 0.088090765 0.016826668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.819525141774 -839.819568094544 -0.000042952769 -839.819567851809 0.000000242735 -839.819568235878 -0.000000384069 -839.819568299228 -0.000000063351 -839.819568324247 -0.000000025018 -839.819568324831 -0.000000000584 -839.819568324927 -0.000000000096 -839.819568324936 -0.000000000009 -839.819568325 9 8.354983241954e+02 -4.515041539020e+03 1.558600026837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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0.85919 0.97440 0.86285 1.32526 1.01336 1.03797 0.43879 0.36012 0.24514 1.15916 0.83111 0.82535 0.74594 0.97063 1.13597 1.01097 0.11440 0.43920 0.20569 1.16042 0.82963 0.94876 0.77617 0.82124 0.85041 1.03794 0.21908 0.23010 0.16582 1.17434 0.81392 0.75268 0.42417 0.90302 0.80763 0.90052 -0.12473 0.12971 -0.27834 1.17441 0.81406 0.76678 0.32370 0.81223 0.81577 0.93593 -0.09929 0.13741 -0.16761 1.17441 0.81394 0.75256 0.58393 0.93011 0.76803 0.90415 0.10622 0.23788 0.15507 1.17437 0.81394 0.75341 0.57265 0.92802 0.76869 0.91595 0.03598 0.20873 0.12946 1.17439 0.81381 0.75177 0.61551 0.91859 0.76325 0.91599 0.00405 0.23087 0.19260 1.17433 0.81402 0.74779 0.58111 0.93343 0.78737 0.90946 0.07344 0.21497 0.14014 1.17433 0.81405 0.74518 0.56813 0.92724 0.80767 0.89573 0.17004 0.24513 0.13748 1.17438 0.81384 0.75430 0.45172 0.88934 0.78059 0.92331 -0.12528 0.22124 -0.23797 1.17429 0.81390 0.74820 0.42383 0.92935 0.83897 0.85569 -0.13297 0.18889 -0.08604 1.17438 0.81399 0.75179 0.57066 0.91319 0.75718 0.94243 0.03145 0.22980 0.18114 1.17437 0.81401 0.75047 0.55765 0.92824 0.76993 0.91733 0.12160 0.24343 0.11361 1.17441 0.81412 0.75533 0.52933 0.92536 0.75298 0.92671 0.07723 0.24077 0.03679 1.17441 0.81412 0.75477 0.52983 0.91053 0.75434 0.93938 -0.01343 0.23960 0.13509 1.17442 0.81415 0.75610 0.53442 0.93413 0.75361 0.91279 0.13777 0.24066 -0.01515 1.17458 0.81418 0.79475 0.24698 0.89078 0.74512 0.83009 0.07283 0.14624 0.06671 1.17461 0.81345 0.78529 0.38726 0.77610 0.80561 0.93936 0.27162 0.20765 0.15044 1.17418 0.81430 0.72459 0.72795 0.87576 0.92687 0.93837 0.16515 0.20626 0.24538 0.51559 0.25589 0.51317 0.23015 0.51671 0.25969 0.50493 0.18332 0.51486 0.26117 0.49702 0.18794 0.51396 0.23485 0.51755 0.25804 0.51556 0.25405 0.51590 0.25592 0.51551 0.25195 0.50454 0.25553 0.50458 0.22395 0.50468 0.25643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C 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 H H -0.249602 -0.438407 -0.039568 0.497086 0.486615 -0.426307 -0.301217 -0.380831 -0.376076 -0.484980 0.354533 0.245894 -0.365999 -0.390649 -0.233035 -0.238637 -0.242907 0.217738 -0.311394 -0.798800 0.228520 0.256681 0.223597 0.311748 0.223967 0.315032 0.251190 0.224408 0.230383 0.228184 0.232540 0.239931 0.271472 0.238890 0.00000 7.83617668e-01 9.62173167e-02 1.14734073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9918 0.2446 0.2916 2.0278 -83.5415 -122.8420 -122.8741 12.5718 -25.9371 1.8370 26.2110 -13.0895 -13.1216 12.5718 -25.9371 1.8370 47.3316 -29.0470 19.6582 17.9995 24.0087 -100.6922 -29.5897 -21.9411 -5.5427 -5.8784 -9584.2522 -262.3824 -1334.0077 270.6646 -804.4629 -135.5567 145.7355 -425.5293 178.2021 -2105.8363 -2209.3302 -267.8254 79.7069 -88.7567 16.0840 0 -839.8195683 9.032E-9 1.062E-5 19.4872505,-9.7316967,-9.7555538,9.3468296,-19.2835884,1.3657784 C01 [X(C17H14N2O1)] 0.7836177 0.0962173 0.1147341 @ 0.000002066 -0.000013353 0.000008605 0.000011261 0.000003804 0.000011999 -0.000003690 -0.000013912 0.000022737 -0.000010768 -0.000008336 0.000007204 -0.000005772 -0.000007764 -0.000001120 -0.000005969 -0.000008176 0.000003635 -0.000001608 -0.000002236 -0.000008857 -0.000021853 0.000016087 -0.000028064 0.000007815 0.000005647 0.000009879 0.000004079 0.000003660 -0.000008801 -0.000019596 0.000000181 0.000008005 0.000059800 0.000029234 0.000007735 0.000002211 -0.000009464 -0.000003008 0.000009805 -0.000009056 -0.000010362 -0.000001045 0.000003629 -0.000008097 -0.000005400 0.000008608 0.000006331 -0.000006140 0.000003407 0.000004011 -0.000020918 0.000005610 -0.000001631 -0.000008973 -0.000012875 -0.000015481 0.000010528 0.000016567 -0.000012443 0.000002802 0.000006452 0.000003854 0.000003647 -0.000001981 -0.000002706 0.000005601 -0.000004291 -0.000000464 0.000003404 0.000002889 0.000000153 0.000001688 -0.000002087 -0.000000847 0.000000060 0.000000686 -0.000002448 -0.000001822 -0.000003116 -0.000003629 -0.000009392 0.000003977 0.000007707 -0.000001881 -0.000000701 -0.000000804 0.000000884 0.000003559 0.000001730 -0.000002718 -0.000001809 -0.000001624 0.000002602 -0.000009935 0.000007733 -0.000001420 0.000001059 0.000008735 0.000000715 -0.000005963 -0.000009666 248.19469999999984 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244825 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20642.inp" -scrdir="/scratch/" chk=000244825-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244825 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 16 14 14 12 12 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 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000066 0.000024 0.050653 0.013793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.1236493240 228 536 228 69 69 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349628 0.000000 8.887378 7.103449 0.000000 5.380508 4.286643 3.952921 0.000000 2.990211 1.418182 5.939471 2.870198 0.000000 4.273836 3.760063 5.380345 1.429367 2.436369 0.000000 5.393415 3.728467 3.497971 1.430024 2.461342 2.438662 0.000000 6.698959 5.745834 3.580478 1.461505 4.328193 2.466245 2.574707 0.000000 2.916861 2.500856 6.229998 2.487597 1.422280 1.403892 2.841726 3.782947 0.000000 4.392462 2.430430 4.674682 2.461268 1.424492 2.797735 1.400939 3.836780 2.454049 0.000000 9.223885 8.212483 3.531962 3.945177 6.803961 4.965573 4.716598 2.530544 6.310359 6.102589 0.000000 7.974929 6.794588 2.637716 2.602348 5.401963 3.814265 3.229948 1.386808 5.065331 4.622789 1.494706 0.000000 10.458737 9.290018 3.553048 5.113001 7.907251 6.243090 5.656855 3.787913 7.545950 7.054304 1.423486 2.530384 0.000000 9.394014 8.704566 4.887060 4.460817 7.290783 5.156780 5.507004 3.022919 6.552977 6.822290 1.424316 2.549246 2.442258 0.000000 11.658470 10.611346 4.892496 6.374454 9.213220 7.398450 7.022989 4.976414 8.748535 8.421559 2.466154 3.830658 1.410379 2.820594 0.000000 10.712505 10.101417 5.930765 5.862702 8.688509 6.506562 6.901263 4.420299 7.906730 8.226684 2.464310 3.841165 2.817776 1.409185 2.440498 0.000000 11.781576 10.985091 5.943344 6.698738 9.567867 7.519756 7.568612 5.240005 8.915160 8.947273 2.856936 4.351499 2.449578 2.451657 1.413270 1.415253 0.000000 1.263633 1.403400 8.437165 5.316884 2.545392 4.481691 4.994769 6.738234 3.083186 3.780835 9.257560 7.901579 10.408988 9.604083 11.685282 10.973150 11.949537 0.000000 8.360904 6.816539 1.198251 3.123883 5.525342 4.529552 3.089833 2.468085 5.557099 4.438322 2.482640 1.439892 2.862388 3.786251 4.264403 4.930391 5.132574 8.069354 0.000000 2.456664 2.453454 9.493151 6.693648 3.835291 5.968561 6.176367 8.140970 4.582815 4.842057 10.635884 9.236021 11.734690 11.053309 13.045856 12.435281 13.375549 1.528139 9.261361 0.000000 4.699866 4.648844 6.004898 2.181015 3.424528 1.097246 3.434758 2.645125 2.154402 3.894970 4.904258 4.023824 6.252327 4.805722 7.262723 6.060963 7.189028 5.156235 5.016056 6.679685 0.000000 6.415635 4.579132 2.530836 2.197266 3.438102 3.441633 1.091699 2.852930 3.933076 2.148937 4.480714 3.011985 5.198761 5.488862 6.600330 6.829510 7.315553 5.915103 2.403926 6.981773 4.356339 0.000000 6.796980 6.214362 4.586795 2.146163 4.814778 2.558366 3.487678 1.098528 3.962227 4.605586 2.670786 2.099740 4.043371 2.628929 5.012710 3.959399 4.987477 7.035310 3.422507 8.508272 2.256789 3.914003 0.000000 2.204486 2.749296 7.302656 3.477465 2.176888 2.181318 3.932479 4.647560 1.090786 3.441785 7.137471 5.987498 8.420223 7.223587 9.560079 8.523792 9.614128 2.795118 6.587865 4.315677 2.495383 5.023733 4.627446 0.000000 4.899991 2.641057 4.827477 3.449494 2.187198 3.895587 2.159901 4.729254 3.449603 1.097858 6.812759 5.318870 7.630149 7.655562 9.027069 9.047043 9.669196 4.041310 4.859763 4.794317 4.992825 2.457637 5.587803 4.350065 0.000000 3.222698 1.023533 7.068020 4.779461 2.073105 4.509470 3.934405 6.231008 3.379800 2.535652 8.603167 7.137654 9.584349 9.223626 10.946625 10.630839 11.429112 2.066494 6.953587 2.507133 5.480524 4.595155 6.831794 3.753606 2.295587 0.000000 10.573375 9.201070 2.861298 5.228256 7.869545 6.487206 5.506463 4.085848 7.695098 6.871808 2.183112 2.737519 1.095806 3.438693 2.170393 3.913548 3.437854 10.399744 2.502388 11.646522 6.664648 4.876626 4.579793 8.641500 7.311619 9.386604 0.000000 8.629924 8.134553 5.320104 4.045668 6.743763 4.496748 5.243826 2.743686 5.874830 6.456296 2.191586 2.781596 3.442619 1.095504 3.915246 2.162103 3.434652 8.932050 4.155725 10.408540 4.014814 5.424992 2.069628 6.449627 7.372168 8.734763 4.355888 0.000000 12.595080 11.448967 5.306321 7.274196 10.069667 8.360909 7.803782 5.922900 9.685285 9.196370 3.453100 4.700407 2.171025 3.916036 1.095477 3.436491 2.179550 12.567109 4.888783 13.892331 8.277788 7.278295 6.038979 10.528690 9.722914 11.725203 2.489791 5.010606 0.000000 11.002494 10.599454 6.940601 6.465845 9.205365 6.919701 7.610549 5.080325 8.301253 8.879564 3.452126 4.717636 3.913344 2.170206 3.435436 1.095685 2.180132 11.370713 5.900476 12.860536 6.330471 7.647315 4.436351 8.807257 9.758293 11.199058 5.009110 2.478114 4.345671 0.000000 12.795249 12.058243 6.958465 7.773978 10.640276 8.549493 8.662853 6.313097 9.950121 10.039645 3.952272 5.446829 3.443501 3.444093 2.182872 2.183363 1.095337 12.999893 6.197861 14.437618 8.160501 8.406506 5.999980 10.613867 10.764418 12.516112 4.342814 4.335791 2.517404 2.515392 0.000000 3.178084 2.763204 9.491712 6.957200 4.129041 6.352546 6.320115 8.406461 5.014122 4.963228 10.859086 9.431199 11.874962 11.382877 13.211438 12.769465 13.631150 2.187931 9.349348 1.105928 7.123257 7.043487 8.844476 4.863628 4.773262 2.566853 11.703248 10.816889 14.005535 13.259974 14.702335 0.000000 2.566528 3.372053 10.471448 7.464743 4.668928 6.588860 7.087008 8.883573 5.184984 5.800586 11.404829 10.047518 12.553619 11.725766 13.832297 13.084421 14.084990 2.147874 10.173607 1.099103 7.172859 7.949445 9.147151 4.703809 5.843122 3.576415 12.523701 11.019385 14.710566 13.441286 15.129267 1.791701 0.000000 3.184874 2.755183 9.520505 6.951581 4.122620 6.349840 6.311002 8.400451 5.012171 4.952867 10.849636 9.428974 11.931329 11.298539 13.259509 12.692058 13.617713 2.188427 9.364026 1.105908 7.122635 7.032567 8.837086 4.865147 4.759308 2.552306 11.815077 10.662538 14.094437 13.134130 14.687632 1.790580 1.792095 0.000000 C17H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,17,15,16,13,14,6,7,9,10,8,19,18,4,11,12,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:34O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s4;s5s6;s5s7;;s8s11;s11;s11;s13;s14;s15s16;s1s2;s3s12;s18;s6;s7;s8;s9;s10;s2;s13;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1303690 0.1135694 0.1036713 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= 11026 NPrTT= 57078 LenC2= 8914 LenP2D= 28716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.84D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.500690083127 -839.592601687023 -0.091911603897 -839.657013075336 -0.064411388313 -839.270239409979 0.386773665357 -839.790807270290 -0.520567860311 -839.812023210753 -0.021215940464 -839.818493048779 -0.006469838026 -839.819411289973 -0.000918241193 -839.819441092604 -0.000029802632 -839.819451506979 -0.000010414375 -839.819556695677 -0.000105188698 -839.819556567459 0.000000128218 -839.819556904406 -0.000000336947 -839.819556964749 -0.000000060342 -839.819556985005 -0.000000020256 -839.819556986556 -0.000000001552 -839.819556986786 -0.000000000230 -839.819556986783 0.000000000003 -839.819556986811 -0.000000000028 -839.819556987 19 8.354983476734e+02 -4.515041452534e+03 1.558599898550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789305. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.82D+03 3.89D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.77D+02 4.34D+00. 102 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.22D+00 1.17D-01. 102 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.88D-03 5.04D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.08D-07 5.65D-05. 13 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 6.91D-11 7.51D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 4.92D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.421 -5.521 204.036 3.273 -2.513 86.033 857.454 -62.269 485.695 6.975 -4.296 133.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2282.400S 2018-01-24T00:01:41.000+01:00 -18.75446 -14.06039 -14.01788 -10.02444 -9.97326 -9.95397 -9.95246 -9.93584 -9.93386 -9.93254 -9.92508 -9.92203 -9.92060 -9.91772 -9.91605 -9.91533 -9.91402 -9.91385 -9.91348 -9.91243 -0.96797 -0.88078 -0.84188 -0.79710 -0.78888 -0.75131 -0.71595 -0.69394 -0.68650 -0.68303 -0.66019 -0.61540 -0.58235 -0.57138 -0.55124 -0.54459 -0.52656 -0.50434 -0.48790 -0.46393 -0.44567 -0.43020 -0.42491 -0.42203 -0.40606 -0.40415 -0.39446 -0.38755 -0.38258 -0.37980 -0.37114 -0.36749 -0.35929 -0.35858 -0.34374 -0.33436 -0.32299 -0.32074 -0.31992 -0.31126 -0.30254 -0.29625 -0.28963 -0.26386 -0.24288 -0.23459 -0.23331 -0.21919 -0.19411 -0.10747 -0.05390 -0.05084 -0.04538 -0.03652 -0.01795 -0.00480 0.03217 0.05835 0.07823 0.08455 0.08945 0.09222 0.09851 0.10926 0.11867 0.12152 0.12689 0.12736 0.13426 0.14199 0.15524 0.15996 0.16311 0.16669 0.17524 0.18040 0.18825 0.20320 0.21138 0.22323 0.22609 0.23163 0.23793 0.24144 0.24530 0.24886 0.25691 0.26139 0.26276 0.27541 0.27792 0.28086 0.28690 0.30119 0.30207 0.30620 0.30764 0.32392 0.32716 0.33583 0.33977 0.34378 0.34638 0.35366 0.35728 0.36023 0.36613 0.37933 0.38435 0.38551 0.38952 0.39449 0.39622 0.39942 0.40408 0.41283 0.41899 0.42286 0.43172 0.43786 0.44627 0.45677 0.46640 0.47295 0.48671 0.49336 0.49588 0.50481 0.52036 0.53576 0.53755 0.56178 0.56692 0.57087 0.58580 0.60847 0.61136 0.61483 0.61914 0.63314 0.64437 0.64538 0.66345 0.67136 0.69143 0.71135 0.71679 0.75008 0.75282 0.77408 0.79287 0.81416 0.84704 0.85502 0.86663 0.90755 0.91399 0.93061 0.93717 0.94571 0.95307 0.96113 0.98225 0.99593 1.02080 1.03693 1.04059 1.05538 1.06060 1.07081 1.09180 1.11123 1.13932 1.14535 1.18309 1.19492 1.21246 1.25231 1.26606 1.28352 1.30110 1.33531 1.38232 1.39244 1.43541 1.46545 1.47611 1.65976 22.25514 22.39172 22.40558 22.48666 22.54290 22.55805 22.56163 22.59510 22.59730 22.61936 22.64604 22.67486 22.69810 22.72307 22.75449 22.77376 22.78018 31.47509 31.50047 41.52671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C 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 H H -0.249630 -0.438474 -0.039519 0.497057 0.486639 -0.426273 -0.301206 -0.380842 -0.376107 -0.484916 0.354435 0.245880 -0.365904 -0.390580 -0.233017 -0.238607 -0.242938 0.217783 -0.311456 -0.798820 0.228514 0.256692 0.223586 0.311746 0.223953 0.315031 0.251144 0.224418 0.230369 0.228167 0.232561 0.239938 0.271480 0.238895 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 N N C C C C C C C C C C C C C C C C C -0.249630 -0.123443 -0.039519 0.497057 0.486639 -0.197758 -0.044514 -0.157256 -0.064361 -0.260963 0.354435 0.245880 -0.114761 -0.166161 -0.002649 -0.010440 -0.010376 0.217783 -0.311456 -0.048507 0.00000 7.89733399e-01 -5.46034937e-02 9.82610215e-02 4.72420697e+02 -5.52051635e+00 2.04036316e+02 3.27253128e+00 -2.51338496e+00 8.60329615e+01 -74.6550 -6.8094 -2.2483 -0.0008 -0.0007 -0.0002 3.6401 25.2891 31.6549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.6479 25.2464 31.6504 39.8514 61.2873 75.2344 88.4113 131.2872 142.0310 151.5403 176.5239 231.3639 261.5629 306.9638 339.5441 355.6213 377.9874 390.5862 402.4310 416.4222 465.5098 486.6302 524.8573 537.8988 582.8906 614.8311 625.4102 631.2854 651.0441 653.7640 677.6429 695.0769 744.3404 763.3536 773.8936 804.2948 834.3608 839.6406 847.0992 855.3460 920.8444 928.3191 929.8470 969.8588 976.9383 983.6230 987.5570 992.3656 995.8862 996.9710 1006.2675 1031.8729 1034.1556 1091.2653 1132.6422 1175.6909 1197.4447 1201.8389 1220.6212 1224.3523 1265.7089 1273.7601 1311.9604 1328.6796 1346.7446 1377.0280 1378.1783 1391.3308 1427.6432 1439.2117 1448.3079 1467.9640 1484.5703 1490.9507 1509.4353 1575.9005 1581.3689 1588.8285 1611.1777 1622.2423 1637.8142 2149.3834 2988.1415 3072.8080 3109.1667 3115.3461 3126.0072 3126.5737 3132.1942 3138.0692 3143.5676 3152.2916 3167.9989 3190.1741 3198.5235 3517.1026 1.0467 4.5311 4.2193 6.1244 5.4648 4.5653 4.5980 5.1956 9.9383 5.0693 7.4032 4.2816 4.5411 5.8154 6.1477 4.5325 4.3427 4.5428 2.8207 3.1059 7.0507 3.6386 4.4848 2.6372 2.8976 6.3943 6.5454 6.3672 3.0204 1.3847 6.2476 1.7751 3.4273 6.6828 1.9239 4.5414 1.3878 3.3337 1.4664 1.4313 1.4178 1.5854 5.9021 1.3935 1.4156 1.7736 5.0353 5.3699 1.3495 1.3513 2.4855 1.6642 2.0231 1.6277 1.4382 1.0531 1.2313 1.1450 2.9077 1.9326 2.7559 2.5448 1.5452 1.5517 2.0659 1.9496 1.9036 2.4154 3.4402 2.2881 1.2114 1.0466 2.2247 2.0301 2.6832 4.6644 5.1046 6.2883 6.1069 5.7629 5.3666 12.6300 1.0385 1.0983 1.0875 1.0907 1.0895 1.0858 1.0872 1.0979 1.0919 1.0963 1.1017 1.0930 1.0946 1.0764 0.0034 0.0017 0.0025 0.0057 0.0121 0.0152 0.0212 0.0528 0.1181 0.0686 0.1359 0.1350 0.1830 0.3229 0.4176 0.3377 0.3656 0.4083 0.2692 0.3173 0.9002 0.5077 0.7279 0.4496 0.5800 1.4241 1.5084 1.4950 0.7543 0.3487 1.6903 0.5053 1.1188 2.2944 0.6789 1.7309 0.5692 1.3847 0.6200 0.6170 0.7084 0.8050 3.0066 0.7723 0.7960 1.0110 2.8933 3.1157 0.7886 0.7914 1.4828 1.0440 1.2748 1.1420 1.0870 0.8576 1.0403 0.9744 2.5524 1.7069 2.6012 2.4327 1.5670 1.6140 2.2077 2.1782 2.1303 2.7548 4.1312 2.7924 1.4971 1.3288 2.8888 2.6589 3.6019 6.8250 7.5210 9.3527 9.3403 8.9356 8.4816 34.3781 5.4636 6.1100 6.1939 6.2370 6.2728 6.2538 6.2844 6.3697 6.3575 6.4185 6.5143 6.5537 6.5977 7.8452 0.0615 1.4514 3.6157 5.3441 2.5575 5.6444 0.3422 3.6681 0.3932 1.8346 3.8909 0.5700 1.6657 0.5267 2.6441 7.0710 0.6454 0.3172 0.1180 0.0591 0.9108 0.9469 4.3659 44.6112 1.9128 1.5138 6.7208 24.2648 20.2401 44.6633 1.0428 49.1314 4.4459 2.9003 53.7058 1.1298 26.9294 0.1301 0.2549 43.9617 16.3357 23.5707 8.9810 0.0112 0.3463 43.6739 0.8948 9.9987 1.4415 0.0785 10.2752 8.3802 3.2628 6.7506 14.1141 0.1737 46.1011 6.2069 175.5953 3.9308 0.9475 70.8748 31.1755 178.7497 113.7059 12.3739 74.0232 6.3364 68.6793 31.9857 74.0284 20.5061 3.3513 565.3515 167.4894 26.5934 46.7358 104.4839 2.3419 123.3956 125.3554 60.2718 7.7483 13.8625 18.1738 26.0312 11.2836 2.8419 0.5570 7.9091 9.1530 29.9947 35.6083 3.2072 3.2547 15.7251 8 7 7 6 6 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 1 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 0.00 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