Gaussian 09 GINC-KIMIK2022 CBGUSER 000070040 EM64L-G09RevD.01 6-Jun-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29791.inp" -scrdir="/scratch/" chk=000070040.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 000070040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 9 32 3 4 17 18 6 19 20 5 7 8 9 10 11 12 21 13 22 23 24 14 25 15 26 13 27 28 16 29 16 30 31 1.4216 0.9723 1.5416 1.5093 1.0995 1.0966 1.4914 1.0989 1.0979 1.3868 1.3872 1.3948 1.4935 1.3948 1.3948 1.3949 1.0865 1.3949 1.0869 1.0963 1.0925 1.3949 1.0869 1.3949 1.0868 1.3949 1.0861 1.086 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 17 2 2 2 6 6 19 2 2 5 4 4 8 3 3 10 4 4 12 5 5 13 1 1 1 5 5 23 6 6 14 6 6 15 7 7 13 8 8 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 4 17 18 17 18 18 6 19 20 19 20 20 5 7 7 8 9 9 10 11 11 12 21 21 13 22 22 5 23 24 23 24 24 14 25 25 15 26 26 13 27 27 12 28 28 16 29 29 16 30 30 15 31 31 108.5992 113.1936 108.8336 110.8745 108.6661 111.1249 103.6639 114.0497 109.3485 110.1402 109.2215 109.201 104.4358 120.4406 118.4201 121.1393 119.4339 121.503 119.0632 120.0005 119.9972 120.0022 119.4265 121.2339 119.3394 120.0051 120.8085 119.1863 109.3216 107.8698 109.2392 110.5046 113.9822 105.7122 120.0017 120.7115 119.2867 119.9961 120.6873 119.3164 119.9991 120.0059 119.995 119.9961 120.0148 119.989 119.9969 120.007 119.996 120.0046 120.002 119.9935 119.9985 120.0023 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 5 5 4 4 9 9 4 4 4 8 8 8 3 3 11 11 3 3 10 10 4 4 21 21 5 5 22 22 6 6 25 25 6 6 26 26 7 7 27 27 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 23 24 6 19 20 6 19 20 6 19 20 5 7 5 7 5 7 10 11 10 11 10 11 8 9 8 9 12 21 12 21 13 22 13 22 1 23 24 1 23 24 14 25 14 25 15 26 15 26 13 27 13 27 12 28 12 28 16 29 16 29 16 30 16 30 8 28 8 28 15 31 15 31 14 31 14 31 43.7508 -76.4509 169.1 -179.0993 58.2985 -55.9193 59.9678 -62.6344 -176.8522 -53.4351 -176.0373 69.7448 89.9821 -90.004 -148.9902 31.0236 -35.5477 144.4661 -90.0209 90.0008 32.6507 -147.3276 146.2907 -33.6877 -179.9781 -0.0068 0.0077 179.9789 179.9795 0.1596 -0.0066 -179.8265 -0.0004 -179.8701 -179.9723 0.1579 90.026 -151.4004 -32.5315 -90.0027 28.5709 147.4398 -179.9864 0.1511 -0.008 -179.8706 179.9864 -0.1609 0.008 179.8607 -0.0018 -179.9622 179.8215 -0.1389 -0.0079 -179.9724 179.864 -0.1005 -0.002 -179.9624 179.8625 -0.0979 0.002 179.9531 -179.8527 0.0984 0.009 179.9735 179.9694 -0.0661 0.0121 -179.9797 179.9724 -0.0193 -0.0121 179.9797 -179.9632 0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7465 LenP2D= 24776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.75D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00268 0.00371 0.00650 0.00961 0.01609 0.01713 0.01763 0.02139 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02161 0.02167 0.02177 0.02210 0.02221 0.02232 0.04147 0.04155 0.05411 0.05461 0.06441 0.07298 0.09253 0.09315 0.11793 0.12800 0.12843 0.14366 0.15923 0.15980 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16034 0.16303 0.21600 0.21927 0.22000 0.22003 0.22010 0.22454 0.22630 0.23540 0.24313 0.24838 0.25056 0.25988 0.27717 0.31305 0.33233 0.33618 0.33784 0.33847 0.33978 0.34045 0.34247 0.34701 0.35167 0.35193 0.35212 0.35228 0.35266 0.35270 0.35273 0.35278 0.35621 0.38267 0.42168 0.42454 0.42539 0.43156 0.46367 0.46460 0.46493 0.46510 0.46670 0.46959 0.47934 0.49945 0.52870 RFO step: Lambda=-2.18176563D-07. 1 2 3 0.00201688 0.00000231 0.00000000 0.00000130 0.00000023 0.00000023 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 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 2.80191 1.87284 2.95769 2.87586 2.09056 2.08609 2.87604 2.09053 2.09368 2.70151 2.67882 2.67932 2.87382 2.67964 2.68401 2.67073 2.07371 2.66989 2.07468 2.09640 2.08406 2.67271 2.07378 2.66824 2.07444 2.66962 2.07097 2.07028 2.67106 2.07144 2.67431 2.07135 2.07093 1.89080 1.96026 1.88662 1.90305 1.91801 1.92505 1.86815 1.95820 1.89922 1.89554 1.92568 1.92202 1.86025 2.12385 2.09112 2.06791 2.08599 2.12282 2.07432 2.11318 2.10362 2.06617 2.12311 2.07298 2.08709 2.11813 2.07757 2.08748 1.97944 1.92234 1.80109 1.91562 1.95434 1.88653 2.11106 2.08192 2.09020 2.10996 2.08495 2.08828 2.08970 2.09522 2.09826 2.08152 2.09938 2.10228 2.09611 2.09259 2.09447 2.09747 2.09200 2.09371 2.08561 2.09917 2.09841 0.92334 -1.23123 3.04142 -3.13425 1.01301 -1.00550 1.03003 -1.10590 -3.12441 -0.99506 -3.13099 1.13369 1.52333 -1.59124 -2.65901 0.50960 -0.60338 2.56523 -1.87055 1.24842 0.25030 -2.91392 2.29906 -0.86516 -3.11025 0.04300 0.00467 -3.12526 3.11034 -0.03377 -0.00510 3.13398 -0.00118 3.13989 3.12907 -0.01304 1.15121 -2.97372 -0.87850 -1.97880 0.17946 2.27468 3.11996 -0.02546 0.00052 3.13829 -3.12165 0.02063 -0.00209 3.14019 0.00193 3.13993 -3.13713 0.00087 -0.00205 -3.14158 3.14006 0.00053 0.00093 3.13896 -3.13681 0.00122 0.00221 -3.13817 -3.14008 0.00273 0.00169 3.14123 -3.13630 0.00323 -0.00084 3.13905 -3.13887 0.00103 -0.00071 -3.14060 3.13967 -0.00023 0.00017 -0.00002 -0.00007 0.00004 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00004 -0.00006 -0.00003 -0.00010 -0.00001 -0.00003 0.00006 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 0.00001 0.00010 -0.00006 0.00000 -0.00001 -0.00010 -0.00003 -0.00005 0.00000 -0.00003 -0.00002 -0.00021 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00008 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00016 -0.00003 -0.00015 0.00002 0.00007 0.00012 -0.00004 -0.00003 -0.00010 -0.00002 0.00004 0.00008 0.00003 -0.00006 0.00006 0.00000 0.00003 -0.00017 0.00014 -0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00031 -0.00018 -0.00008 0.00026 0.00023 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00178 -0.00176 -0.00171 -0.00081 -0.00077 -0.00075 -0.00078 -0.00074 -0.00072 -0.00066 -0.00062 -0.00060 -0.00008 -0.00016 -0.00024 -0.00032 -0.00018 -0.00026 0.00008 -0.00032 -0.00003 -0.00044 0.00008 -0.00033 0.00012 0.00030 0.00020 0.00038 -0.00009 -0.00001 -0.00017 -0.00009 -0.00009 -0.00005 -0.00026 -0.00023 -0.00058 -0.00084 -0.00044 -0.00040 -0.00066 -0.00026 -0.00025 -0.00018 0.00014 0.00021 0.00030 0.00005 -0.00010 -0.00035 0.00003 -0.00003 -0.00005 -0.00011 -0.00006 -0.00001 -0.00009 -0.00004 -0.00007 -0.00005 -0.00014 -0.00012 -0.00002 -0.00009 0.00023 0.00016 0.00009 0.00004 0.00014 0.00009 -0.00004 0.00007 -0.00006 0.00005 0.00009 -0.00002 0.00016 0.00005 0.00022 -0.00002 -0.00025 0.00008 0.00007 0.00001 0.00000 0.00005 0.00005 0.00012 -0.00009 -0.00005 -0.00016 -0.00003 0.00000 0.00011 -0.00004 0.00006 -0.00002 0.00003 0.00001 0.00005 -0.00002 0.00003 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00005 0.00004 0.00016 0.00002 -0.00013 -0.00003 0.00022 0.00003 0.00010 0.00004 -0.00016 -0.00025 0.00011 -0.00024 0.00013 -0.00010 0.00026 -0.00016 0.00006 -0.00010 0.00006 -0.00007 0.00014 -0.00007 -0.00001 0.00019 -0.00018 0.00038 -0.00044 0.00005 0.00008 0.00013 -0.00024 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00006 -0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00002 -0.00002 -0.00206 -0.00211 -0.00167 0.00226 0.00205 0.00228 0.00224 0.00203 0.00225 0.00217 0.00195 0.00218 0.00058 0.00065 0.00061 0.00068 0.00051 0.00058 -0.00337 -0.00270 -0.00315 -0.00248 -0.00353 -0.00286 0.00044 0.00015 0.00037 0.00008 -0.00051 -0.00031 -0.00045 -0.00024 -0.00008 0.00023 0.00022 0.00052 -0.00035 -0.00058 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-0.00004 -0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00384 -0.00387 -0.00339 0.00145 0.00127 0.00152 0.00146 0.00128 0.00153 0.00151 0.00133 0.00158 0.00050 0.00048 0.00037 0.00036 0.00033 0.00032 -0.00329 -0.00302 -0.00319 -0.00292 -0.00346 -0.00319 0.00056 0.00044 0.00057 0.00045 -0.00061 -0.00032 -0.00062 -0.00033 -0.00016 0.00018 -0.00005 0.00029 -0.00093 -0.00143 -0.00118 -0.00104 -0.00154 -0.00130 0.00025 0.00028 -0.00001 0.00003 -0.00028 -0.00033 -0.00002 -0.00007 0.00024 0.00014 -0.00004 -0.00015 -0.00022 -0.00016 -0.00056 -0.00050 -0.00001 -0.00009 -0.00004 -0.00012 0.00007 -0.00002 0.00012 0.00003 0.00018 0.00012 0.00029 0.00023 0.00005 -0.00010 0.00014 -0.00002 -0.00008 0.00007 0.00001 0.00016 2.80268 1.87283 2.95754 2.87588 2.09063 2.08608 2.87593 2.09055 2.09368 2.70163 2.67870 2.67925 2.87344 2.67962 2.68397 2.67083 2.07365 2.66994 2.07464 2.09635 2.08401 2.67275 2.07374 2.66828 2.07443 2.66954 2.07096 2.07028 2.67106 2.07143 2.67429 2.07135 2.07092 1.89054 1.96018 1.88652 1.90323 1.91810 1.92504 1.86808 1.95839 1.89916 1.89562 1.92576 1.92194 1.86004 2.12389 2.09094 2.06805 2.08592 2.12290 2.07431 2.11321 2.10353 2.06624 2.12301 2.07317 2.08701 2.11808 2.07777 2.08734 1.97951 1.92173 1.80107 1.91596 1.95470 1.88635 2.11101 2.08198 2.09019 2.10994 2.08499 2.08825 2.08969 2.09529 2.09820 2.08162 2.09934 2.10223 2.09610 2.09261 2.09446 2.09744 2.09202 2.09373 2.08564 2.09915 2.09839 0.91950 -1.23510 3.03803 -3.13280 1.01428 -1.00398 1.03149 -1.10462 -3.12288 -0.99355 -3.12965 1.13527 1.52383 -1.59076 -2.65863 0.50996 -0.60304 2.56555 -1.87383 1.24540 0.24711 -2.91684 2.29561 -0.86835 -3.10969 0.04345 0.00524 -3.12481 3.10973 -0.03409 -0.00572 3.13364 -0.00135 3.14007 3.12902 -0.01275 1.15028 -2.97515 -0.87968 -1.97984 0.17791 2.27338 3.12021 -0.02518 0.00051 3.13831 -3.12193 0.02030 -0.00211 3.14012 0.00217 3.14007 -3.13718 0.00072 -0.00227 3.14144 3.13951 0.00003 0.00093 3.13887 -3.13685 0.00109 0.00227 -3.13820 -3.13996 0.00276 0.00187 3.14135 -3.13602 0.00346 -0.00079 3.13895 -3.13873 0.00101 -0.00079 -3.14053 3.13968 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000024 0.007761 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.578996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 9 32 3 4 17 18 6 19 20 5 7 8 9 10 11 12 21 13 22 23 24 14 25 15 26 13 27 28 16 29 16 30 31 1.4827 0.9911 1.5651 1.5218 1.1063 1.1039 1.5219 1.1063 1.1079 1.4296 1.4176 1.4178 1.5208 1.418 1.4203 1.4133 1.0974 1.4128 1.0979 1.1094 1.1028 1.4143 1.0974 1.412 1.0977 1.4127 1.0959 1.0955 1.4135 1.0962 1.4152 1.0961 1.0959 -DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 3 4 4 17 2 2 2 6 6 19 2 2 5 4 4 8 3 3 10 4 4 12 5 5 13 1 1 1 5 5 23 6 6 14 6 6 15 7 7 13 8 8 12 10 10 16 11 11 16 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 32 4 17 18 17 18 18 6 19 20 19 20 20 5 7 7 8 9 9 10 11 11 12 21 21 13 22 22 5 23 24 23 24 24 14 25 25 15 26 26 13 27 27 12 28 28 16 29 29 16 30 30 15 31 31 108.3348 112.3148 108.0955 109.0367 109.894 110.2971 107.0374 112.1968 108.8175 108.6065 110.3334 110.1237 106.5847 121.6876 119.8123 118.4825 119.5183 121.6284 118.8499 121.0764 120.5286 118.3827 121.6454 118.7732 119.5812 121.3599 119.0362 119.6039 113.4137 110.1421 103.1951 109.7567 111.9754 108.0899 120.9546 119.2855 119.7595 120.8916 119.459 119.6494 119.7308 120.0474 120.2216 119.2624 120.2854 120.452 120.0984 119.8968 120.0044 120.1761 119.863 119.9609 119.4964 120.2737 120.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 19 19 20 20 2 2 7 7 2 2 5 5 4 4 9 9 4 4 4 8 8 8 3 3 11 11 3 3 10 10 4 4 21 21 5 5 22 22 6 6 25 25 6 6 26 26 7 7 27 27 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 23 24 6 19 20 6 19 20 6 19 20 5 7 5 7 5 7 10 11 10 11 10 11 8 9 8 9 12 21 12 21 13 22 13 22 1 23 24 1 23 24 14 25 14 25 15 26 15 26 13 27 13 27 12 28 12 28 16 29 16 29 16 30 16 30 8 28 8 28 15 31 15 31 14 31 14 52.9035 -70.5444 174.2606 -179.579 58.0412 -57.6109 59.0162 -63.3636 -179.0156 -57.0125 -179.3923 64.9557 87.2805 -91.1716 -152.3498 29.1981 -34.571 146.977 -107.1744 71.5292 14.341 -166.9554 131.7265 -49.5699 -178.2042 2.4639 0.2678 -179.0641 178.2091 -1.9349 -0.2924 179.5637 -0.0678 179.9025 179.2826 -0.747 65.9594 -170.3818 -50.3345 -113.3768 10.2821 130.3293 178.7606 -1.4587 0.0299 179.8105 -178.8576 1.1818 -0.1197 179.9198 0.1103 179.9047 -179.7446 0.0498 -0.1174 180.0005 179.9124 0.0303 0.0535 179.8494 -179.7261 0.0697 0.1264 -179.8041 -179.9131 0.1564 0.0971 179.979 -179.697 0.185 -0.0482 179.8543 -179.8438 0.0587 -0.0407 -179.9433 179.8896 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469703 0.000000 4.447353 1.541608 0.000000 3.229105 1.509252 2.546973 0.000000 2.378324 2.514304 3.373878 1.386759 0.000000 5.258729 2.544540 1.491378 3.884065 4.693181 0.000000 4.448623 2.488950 3.347538 1.387163 2.415958 4.671823 0.000000 3.203647 3.791826 4.596894 2.402020 1.394819 5.994516 2.789666 0.000000 1.421626 2.931945 3.578138 2.513561 1.493465 4.614624 3.791440 2.489939 0.000000 6.436340 3.373139 2.500006 4.706033 5.740665 1.394834 5.187277 6.985579 5.863210 0.000000 5.217351 3.372907 2.499951 4.694635 5.198330 1.394819 5.713895 6.548781 4.703863 2.415937 0.000000 4.939397 3.775169 4.577705 2.402362 2.789756 5.977916 1.394915 2.415950 4.283090 6.538529 6.965192 0.000000 4.431082 4.282950 5.090980 2.773850 2.416020 6.541382 2.416008 1.394890 3.775885 7.327873 7.323447 1.394863 0.000000 7.400408 4.602592 3.781838 6.013500 6.991604 2.416015 6.543203 8.283504 6.949283 1.394917 2.789783 7.908800 8.686240 0.000000 6.368671 4.602385 3.781756 6.004555 6.553593 2.415935 6.968064 7.918605 6.003439 2.789659 1.394917 8.265005 8.682487 2.415937 0.000000 7.370990 5.107382 4.281127 6.566251 7.340232 2.789749 7.323675 8.693025 7.008829 2.416006 2.416035 8.679155 9.289463 1.394889 1.394816 0.000000 4.236180 1.099539 2.163317 2.132855 3.349981 2.791211 2.598579 4.496318 3.918690 3.171187 3.795755 3.968373 4.741361 4.351910 4.825982 5.055247 0.000000 2.790863 1.096643 2.187230 2.161823 2.698618 2.773878 3.338189 4.059863 2.609247 3.745821 3.170578 4.510466 4.797303 4.767229 4.329840 5.008386 1.726643 0.000000 5.275308 2.169502 1.098919 2.781788 3.773733 2.123901 3.135763 4.790485 4.299754 2.632619 3.339365 4.306003 5.009934 3.998988 4.495802 4.757402 2.505317 3.085201 0.000000 4.207706 2.178877 1.097907 2.775759 3.165770 2.122883 3.741996 4.329690 3.118942 3.334643 2.636567 4.767346 5.009915 4.492125 4.001310 4.756515 3.075941 2.592113 1.736254 0.000000 5.271757 2.698402 3.408643 2.160459 3.404926 4.543337 1.086462 3.876073 4.672472 4.763724 5.744735 2.147404 3.396081 6.091397 6.885759 7.033155 2.404493 3.655162 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2.167980 2.744156 2.779263 3.395575 4.131565 2.672887 3.965020 2.940824 4.596769 4.894339 4.956178 4.178772 5.048128 1.777104 0.000000 5.056170 2.188711 1.106260 2.786928 3.788362 2.170292 3.184721 4.800341 4.353524 2.659032 3.457011 4.350263 5.044416 4.067511 4.627741 4.875767 2.519485 3.094909 0.000000 3.912181 2.187174 1.107926 2.780882 3.160846 2.168879 3.802891 4.342022 3.127114 3.344032 2.795832 4.835655 5.061912 4.545896 4.155601 4.874385 3.087735 2.540932 1.775104 0.000000 5.229466 2.726327 3.474478 2.170541 3.438782 4.611966 1.097360 3.901558 4.742058 4.991246 5.706499 2.175499 3.436461 6.290796 6.871928 7.128024 2.436326 3.693695 3.065934 4.129206 0.000000 3.718902 4.748694 5.445722 3.450582 2.174079 6.832967 3.902076 1.097876 2.710203 7.993267 7.205303 3.432616 2.175771 9.267540 8.593359 9.537305 5.558093 4.846884 5.688636 4.983030 4.999426 0.000000 2.135867 4.107209 4.610911 3.475070 2.164247 5.693680 4.607787 2.595491 1.109367 7.042854 5.662238 4.829418 4.005925 8.133719 6.967428 8.105631 5.118291 3.777662 5.244854 3.938290 5.584852 2.307643 0.000000 2.039897 2.870248 3.039300 2.852644 2.187272 3.964963 4.205501 3.329232 1.102835 5.342371 3.910986 4.901444 4.552818 6.385492 5.241555 6.348115 3.956403 2.517972 3.841962 2.323352 4.956220 3.571408 1.790733 0.000000 6.744573 3.745292 2.762352 4.838169 5.997764 2.176561 5.087937 7.105494 6.393195 1.097399 3.433134 6.363599 7.274400 2.178403 3.916930 3.442465 3.467990 4.402148 2.408249 3.623179 4.535425 8.023448 7.372823 5.769513 0.000000 3.804311 3.179483 2.756356 4.398215 4.683951 2.180809 5.644606 6.072089 3.960309 3.434255 1.097744 6.842110 7.027107 3.918616 2.175370 3.442482 3.765420 2.603484 3.809002 2.674395 5.848073 6.562510 4.809893 3.116570 4.342294 0.000000 6.198942 4.722617 5.452022 3.459345 3.937202 6.821985 2.179326 3.434957 5.457251 7.325568 7.850388 1.095911 2.180666 8.683611 9.129969 9.505657 4.756251 5.534975 4.995795 5.730178 2.503754 4.343069 5.903392 5.979461 6.816363 7.788399 0.000000 5.628181 5.474392 6.215341 3.953232 3.458149 7.707573 3.440757 2.181175 4.711467 8.565239 8.452946 2.182828 1.095547 9.940424 9.841531 10.520126 5.936986 5.971386 6.046726 6.066191 4.346016 2.507704 4.675355 5.463748 8.281512 8.074661 2.519569 0.000000 8.206022 5.627433 4.737868 6.976574 8.061090 3.453909 7.396273 9.305707 8.150952 2.178858 3.917031 8.740246 9.617565 1.096159 3.438598 2.179228 5.267309 5.918242 4.752024 5.469701 6.821909 10.164595 9.146699 7.412127 2.505416 5.014767 9.218053 10.660812 0.000000 6.022275 5.265471 4.730615 6.676114 7.133482 3.453420 7.787796 8.538443 6.416988 3.915641 2.176327 9.092237 9.428499 3.437987 1.096113 2.180269 5.467319 4.732753 5.590739 4.887390 7.756028 9.050926 7.235215 5.593921 5.013031 2.500806 9.956608 10.497398 4.346471 0.000000 7.927804 6.215474 5.470183 7.707407 8.520551 3.948434 8.500491 9.899471 8.168864 3.444701 3.444211 9.883499 10.521590 2.181892 2.182971 1.095890 6.065265 6.052920 5.951835 5.950081 8.154428 10.596905 9.100024 7.352772 4.348962 4.347440 10.560752 11.606062 2.514090 2.514341 0.000000 0.991063 3.701922 4.857194 3.380339 2.646297 5.677392 4.488674 3.389900 2.026107 6.955445 5.511888 4.968094 4.511552 7.903996 6.664547 7.781853 4.355617 3.015134 5.639931 4.687321 5.272644 3.515590 2.460510 2.869654 7.367501 4.713785 5.983188 5.298736 8.900504 6.863555 8.704612 0.000000 1.1310984 0.2477586 0.2113827 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7445 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.229699602485 -655.328297472368 -0.098597869883 -655.498357102277 -0.170059629909 -655.505887447425 -0.007530345148 -655.511267744735 -0.005380297310 -655.511478811942 -0.000211067206 -655.511504534860 -0.000025722918 -655.511540506210 -0.000035971351 -655.511540536425 -0.000000030215 -655.511540784252 -0.000000247827 -655.511540854717 -0.000000070465 -655.511540862713 -0.000000007996 -655.511540862924 -0.000000000211 -655.511540862970 -0.000000000046 -655.511540862932 0.000000000038 -655.511540863 15 6.531368852390e+02 -3.518169110190e+03 1.212731037167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01682868e-01 5.02833751e-01 -2.43384724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 1 1 0.020984903 -0.023312073 0.027419278 0.002410784 0.001695520 0.008803882 -0.008304972 0.003266943 -0.009037414 0.032929645 0.002939484 0.010376600 -0.001976113 -0.009715458 -0.015705763 -0.012469763 0.001609757 -0.002356779 -0.007663803 0.012949313 0.000675311 -0.010167798 -0.002399835 -0.002809542 -0.007350138 0.000864839 -0.021298478 0.003557092 0.008575790 0.003589119 0.002244591 -0.009613022 -0.000692988 -0.005351028 0.012788633 0.000523443 -0.013923035 0.000977324 -0.001439929 0.005816901 0.009281900 0.004015941 0.004204548 -0.010956659 -0.000842446 0.013404657 -0.001615301 0.002721473 0.002856991 0.005468431 0.001816972 0.001447762 -0.006872899 -0.001638760 -0.003304471 0.006142326 0.000324978 -0.004195814 -0.005912424 -0.002778934 0.005333736 0.003422126 0.002579397 -0.002558661 -0.006406010 -0.003407266 -0.005535606 -0.001440543 -0.011329205 0.006594164 0.000293376 0.004983034 -0.004438190 0.005518529 -0.000469265 -0.005185901 -0.004232989 -0.002555107 -0.003251054 0.006065263 0.000358072 -0.006546496 0.001034300 -0.001419982 0.004127965 0.005287668 0.001926802 0.003106790 -0.006097694 -0.000726573 0.006682834 -0.000832692 0.001203616 -0.013480522 0.001226078 0.007190515 0.032929645 0.008357997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.526841881460 -655.527217081102 -0.000375199642 -655.527217052751 0.000000028350 -655.527218204022 -0.000001151271 -655.527251629420 -0.000033425398 -655.527251869956 -0.000000240536 -655.527251833688 0.000000036267 -655.527251933111 -0.000000099422 -655.527251939425 -0.000000006314 -655.527251939571 -0.000000000146 -655.527251939594 -0.000000000023 -655.527251939596 -0.000000000002 -655.527251940 12 6.520281998246e+02 -3.490869573186e+03 1.199854194376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760770 -9.948525 -9.916532 -9.914920 -9.910074 -9.909741 -9.909470 -9.908617 -9.905675 -9.901645 -9.901101 -9.900327 -9.899455 -9.899442 -9.897916 -9.893901 -0.924294 -0.783729 -0.771903 -0.719964 -0.695879 -0.684066 -0.667968 -0.640382 -0.614384 -0.575309 -0.541469 -0.540124 -0.523350 -0.512417 -0.463186 -0.453439 -0.442486 -0.420655 -0.411699 -0.404218 -0.397890 -0.382196 -0.376402 -0.369030 -0.367606 -0.362891 -0.356789 -0.340438 -0.324704 -0.317401 -0.305488 -0.304431 -0.299564 -0.288330 -0.286221 -0.274995 -0.230257 -0.225176 -0.220137 -0.217306 -0.209038 -0.049060 -0.041417 -0.032626 -0.028888 0.048133 0.079040 0.083614 0.094349 0.100015 0.106231 0.115570 0.123832 0.128620 0.132172 0.134760 0.135556 0.142668 0.144981 0.159137 0.160071 0.164659 0.171864 0.175635 0.186680 0.195195 0.198335 0.219404 0.232774 0.238073 0.248374 0.252338 0.259646 0.261016 0.274892 0.279028 0.290439 0.292488 0.301494 0.317747 0.328737 0.331664 0.338789 0.341910 0.349112 0.356321 0.360341 0.362620 0.367833 0.373618 0.374971 0.376579 0.384000 0.398145 0.399572 0.404920 0.412869 0.419662 0.422242 0.431831 0.436773 0.441710 0.446069 0.460277 0.472983 0.479874 0.481695 0.499964 0.507231 0.528308 0.558714 0.570022 0.572408 0.590562 0.613253 0.619177 0.630961 0.634385 0.646780 0.658184 0.671891 0.683510 0.726682 0.740326 0.747952 0.762638 0.778967 0.804676 0.822276 0.858926 0.907550 0.917238 0.919922 0.928204 0.937125 0.964664 0.986390 0.996866 1.011351 1.025322 1.039357 1.060648 1.077079 1.097013 1.123416 1.140417 1.159756 1.180586 1.190832 1.220401 1.237863 1.248406 1.290490 1.311035 1.327821 1.362791 1.437757 1.471808 1.503495 1.657159 22.282927 22.363926 22.524913 22.546546 22.559577 22.576474 22.609400 22.633488 22.665406 22.680114 22.690607 22.695207 22.701951 22.781530 22.791309 41.482954 29.119063 15.958491 15.955147 15.954147 15.954802 15.955811 15.955756 15.956034 15.954653 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85946 0.94916 0.90746 1.13888 1.27098 1.01617 0.37857 0.50992 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6791 0.8787 -0.1589 1.9018 -82.4142 -90.3068 -98.6080 2.4480 2.0315 2.5410 8.0288 0.1362 -8.1650 2.4480 2.0315 2.5410 -14.5592 29.5990 5.2698 -3.9352 -8.7556 8.1199 -11.7867 -7.9017 2.9989 -2.0296 -4917.7049 -1158.4956 -251.0616 15.1523 93.5535 0.3316 2.9460 -56.4396 -19.9116 -950.4611 -1037.3661 -223.2043 -7.1122 -31.5201 29.3446 0 -655.5272519 3.843E-9 5.247E-5 5.9692274,0.1012557,-6.0704831,1.8199923,1.5103439,1.889195 C01 [X(C15H16O1)] -0.6606235 0.3457109 -0.0625129 @ -0.000009554 -0.000172140 0.000099449 0.000052337 0.000012836 -0.000084891 0.000001486 -0.000036932 0.000107793 -0.000118585 0.000058939 -0.000025163 0.000005568 -0.000130141 -0.000004540 0.000018083 -0.000005626 -0.000020023 0.000162203 -0.000048182 0.000055948 0.000066598 -0.000077313 -0.000060540 -0.000062104 0.000267391 -0.000077593 -0.000049946 0.000023420 -0.000007918 -0.000050158 0.000029965 -0.000021395 -0.000080507 -0.000009667 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AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000070040 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26770.inp" -scrdir="/scratch/" chk=000070040-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 000070040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 1 1 15.9949146 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000054 0.027837 0.009008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.4599184954 192 448 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242627 0.000000 4.179637 1.565141 0.000000 3.187629 1.521840 2.564068 0.000000 2.510602 2.577851 3.410155 1.429579 0.000000 4.918133 2.562375 1.521932 3.914422 4.757973 0.000000 4.484560 2.543730 3.411669 1.417570 2.446644 4.749546 0.000000 3.541354 3.868289 4.639649 2.459934 1.417835 6.070238 2.804207 0.000000 1.482706 3.026995 3.648351 2.576156 1.520759 4.713380 3.857925 2.530564 0.000000 6.256677 3.565028 2.560267 4.870357 5.909099 1.418007 5.401259 7.146441 6.051644 0.000000 4.661767 3.241752 2.555320 4.629831 5.199184 1.420319 5.703038 6.589115 4.740579 2.437789 0.000000 5.136747 3.855911 4.648559 2.471668 2.841329 6.068524 1.413289 2.437851 4.361372 6.738018 6.995897 0.000000 4.754719 4.378890 5.159211 2.857699 2.468064 6.637788 2.444054 1.412844 3.844172 7.514410 7.380478 1.412703 0.000000 7.176047 4.761767 3.863000 6.163542 7.162542 2.464597 6.741339 8.453649 7.146066 1.414339 2.820885 8.103633 8.877872 0.000000 5.832958 4.522586 3.857425 5.973002 6.585632 2.463785 6.984302 7.984818 6.071122 2.819540 1.411973 8.317941 8.762500 2.443441 0.000000 6.999448 5.157757 4.374304 6.636236 7.456921 2.852546 7.438548 8.826068 7.158955 2.450163 2.450557 8.812529 9.438069 1.413464 1.415182 0.000000 4.039483 1.106278 2.179248 2.164631 3.438337 2.781134 2.671513 4.598461 4.034276 3.408430 3.581766 4.068551 4.861966 4.527235 4.658323 5.058785 0.000000 2.454836 1.103910 2.189838 2.167980 2.744156 2.779264 3.395575 4.131565 2.672887 3.965020 2.940824 4.596769 4.894340 4.956178 4.178772 5.048128 1.777104 0.000000 5.056170 2.188711 1.106261 2.786927 3.788362 2.170293 3.184720 4.800341 4.353524 2.659032 3.457011 4.350262 5.044416 4.067512 4.627741 4.875767 2.519484 3.094909 0.000000 3.912181 2.187174 1.107926 2.780882 3.160846 2.168879 3.802891 4.342023 3.127114 3.344032 2.795833 4.835655 5.061913 4.545896 4.155601 4.874385 3.087735 2.540932 1.775104 0.000000 5.229466 2.726327 3.474478 2.170541 3.438782 4.611966 1.097360 3.901558 4.742058 4.991245 5.706499 2.175499 3.436461 6.290796 6.871927 7.128024 2.436325 3.693695 3.065934 4.129206 0.000000 3.718902 4.748694 5.445722 3.450583 2.174079 6.832967 3.902075 1.097875 2.710203 7.993267 7.205303 3.432616 2.175770 9.267540 8.593359 9.537305 5.558093 4.846884 5.688636 4.983031 4.999426 0.000000 2.135867 4.107209 4.610911 3.475071 2.164246 5.693680 4.607786 2.595491 1.109366 7.042854 5.662239 4.829418 4.005925 8.133719 6.967428 8.105631 5.118291 3.777662 5.244854 3.938290 5.584851 2.307643 0.000000 2.039897 2.870248 3.039299 2.852645 2.187272 3.964963 4.205501 3.329233 1.102835 5.342370 3.910986 4.901444 4.552818 6.385492 5.241555 6.348115 3.956403 2.517972 3.841962 2.323352 4.956220 3.571409 1.790733 0.000000 6.744573 3.745291 2.762352 4.838168 5.997765 2.176561 5.087937 7.105494 6.393195 1.097399 3.433133 6.363599 7.274400 2.178403 3.916930 3.442465 3.467989 4.402148 2.408249 3.623179 4.535425 8.023448 7.372823 5.769513 0.000000 3.804312 3.179483 2.756356 4.398215 4.683951 2.180809 5.644606 6.072089 3.960309 3.434255 1.097745 6.842110 7.027107 3.918616 2.175370 3.442482 3.765421 2.603484 3.809002 2.674395 5.848073 6.562510 4.809893 3.116570 4.342294 0.000000 6.198942 4.722618 5.452023 3.459345 3.937203 6.821986 2.179327 3.434958 5.457251 7.325568 7.850389 1.095912 2.180667 8.683612 9.129969 9.505657 4.756251 5.534975 4.995795 5.730179 2.503754 4.343069 5.903392 5.979461 6.816363 7.788400 0.000000 5.628181 5.474392 6.215342 3.953233 3.458149 7.707573 3.440757 2.181175 4.711466 8.565238 8.452947 2.182828 1.095547 9.940424 9.841531 10.520126 5.936986 5.971386 6.046725 6.066192 4.346016 2.507704 4.675354 5.463748 8.281512 8.074661 2.519570 0.000000 8.206022 5.627432 4.737868 6.976573 8.061090 3.453909 7.396272 9.305707 8.150952 2.178858 3.917031 8.740245 9.617565 1.096159 3.438598 2.179228 5.267309 5.918242 4.752024 5.469701 6.821908 10.164594 9.146698 7.412127 2.505416 5.014767 9.218053 10.660812 0.000000 6.022275 5.265471 4.730614 6.676114 7.133482 3.453420 7.787795 8.538444 6.416988 3.915641 2.176326 9.092237 9.428499 3.437987 1.096113 2.180268 5.467319 4.732753 5.590739 4.887390 7.756028 9.050926 7.235215 5.593921 5.013031 2.500806 9.956608 10.497398 4.346471 0.000000 7.927804 6.215473 5.470182 7.707406 8.520551 3.948434 8.500490 9.899471 8.168864 3.444701 3.444210 9.883498 10.521589 2.181892 2.182971 1.095889 6.065265 6.052919 5.951835 5.950081 8.154427 10.596905 9.100024 7.352771 4.348962 4.347440 10.560752 11.606062 2.514090 2.514340 0.000000 0.991063 3.701923 4.857194 3.380340 2.646297 5.677392 4.488674 3.389900 2.026108 6.955444 5.511888 4.968094 4.511553 7.903996 6.664547 7.781852 4.355618 3.015134 5.639931 4.687321 5.272644 3.515590 2.460510 2.869655 7.367501 4.713785 5.983189 5.298736 8.900504 6.863554 8.704611 0.000000 C15H16O 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,3,2,9,6,4,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:32OCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s4;s5;s1s5;s6;s6;s7;s8s12;s10;s11;s14s15;s2;s2;s3;s3;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1310985 0.2477585 0.2113827 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= 8256 NPrTT= 42000 LenC2= 7445 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.03D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.273420039728 -655.360061826065 -0.086641786337 -655.511830728890 -0.151768902825 -655.520292968277 -0.008462239387 -655.526995039980 -0.006702071703 -655.527200285037 -0.000205245057 -655.527224052260 -0.000023767223 -655.527241736260 -0.000017684000 -655.527241763592 -0.000000027332 -655.527241976827 -0.000000213235 -655.527242060280 -0.000000083453 -655.527242067652 -0.000000007372 -655.527242067786 -0.000000000133 -655.527242067814 -0.000000000028 -655.527242067807 0.000000000007 -655.527242068 15 6.520282532916e+02 -3.490869665126e+03 1.199854251271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256541. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 3.71D+02 7.22D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 7.41D+01 1.30D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 3.14D-01 4.80D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 4.41D-05 5.96D-04. 57 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 1.53D-08 1.67D-05. 3 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.25D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 7.45D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.292 -9.022 167.957 -16.771 -6.495 89.001 369.940 -15.665 345.791 -45.436 -19.329 149.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1842.800S Fri Jun 9 08:50:11 2017 -18.76077 -9.94853 -9.91653 -9.91492 -9.91007 -9.90974 -9.90947 -9.90861 -9.90567 -9.90164 -9.90110 -9.90033 -9.89945 -9.89944 -9.89792 -9.89390 -0.92429 -0.78373 -0.77190 -0.71996 -0.69588 -0.68407 -0.66797 -0.64038 -0.61438 -0.57531 -0.54147 -0.54012 -0.52335 -0.51242 -0.46318 -0.45344 -0.44249 -0.42065 -0.41170 -0.40422 -0.39789 -0.38220 -0.37640 -0.36903 -0.36761 -0.36289 -0.35679 -0.34044 -0.32470 -0.31740 -0.30549 -0.30443 -0.29956 -0.28833 -0.28622 -0.27499 -0.23026 -0.22518 -0.22014 -0.21731 -0.20904 -0.04906 -0.04142 -0.03262 -0.02889 0.04813 0.07904 0.08361 0.09435 0.10002 0.10623 0.11557 0.12384 0.12862 0.13217 0.13476 0.13556 0.14267 0.14498 0.15914 0.16007 0.16466 0.17187 0.17564 0.18668 0.19520 0.19834 0.21941 0.23278 0.23808 0.24838 0.25234 0.25965 0.26102 0.27490 0.27903 0.29045 0.29249 0.30151 0.31775 0.32874 0.33167 0.33879 0.34191 0.34911 0.35632 0.36034 0.36262 0.36784 0.37361 0.37497 0.37658 0.38400 0.39815 0.39958 0.40493 0.41288 0.41967 0.42224 0.43183 0.43678 0.44171 0.44607 0.46028 0.47298 0.47987 0.48169 0.49997 0.50723 0.52831 0.55871 0.57001 0.57241 0.59056 0.61325 0.61917 0.63096 0.63438 0.64678 0.65818 0.67189 0.68351 0.72668 0.74032 0.74795 0.76264 0.77896 0.80468 0.82228 0.85893 0.90755 0.91724 0.91992 0.92820 0.93713 0.96466 0.98639 0.99686 1.01135 1.02532 1.03936 1.06066 1.07708 1.09702 1.12342 1.14042 1.15976 1.18059 1.19083 1.22040 1.23786 1.24841 1.29049 1.31103 1.32782 1.36280 1.43776 1.47181 1.50349 1.65716 22.28293 22.36393 22.52491 22.54655 22.55958 22.57647 22.60940 22.63349 22.66541 22.68011 22.69061 22.69521 22.70195 22.78153 22.79131 41.48295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 H H -0.437755 -0.592464 -0.591841 0.411370 0.248397 0.521994 -0.407576 -0.405378 -0.502769 -0.439874 -0.380772 -0.238266 -0.241939 -0.223431 -0.236172 -0.244537 0.223210 0.273280 0.222559 0.214392 0.238022 0.230502 0.205746 0.217301 0.230305 0.236570 0.227302 0.229034 0.222598 0.223854 0.226485 0.339853 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 O C C C C C C C C C C C C C C C -0.097902 -0.095974 -0.154889 0.411370 0.248397 0.521994 -0.169554 -0.174876 -0.079722 -0.209569 -0.144202 -0.010964 -0.012905 -0.000832 -0.012318 -0.018052 0.00000 6.60248399e-01 -3.47678568e-01 -5.54357626e-02 2.23291691e+02 -9.02241147e+00 1.67957196e+02 -1.67707862e+01 -6.49455280e+00 8.90013807e+01 -9.9089 -5.4633 -0.0009 -0.0007 -0.0005 3.3533 17.8275 28.9483 50.1149 1 2 3 4 5 6 7 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