Gaussian 09 GINC-KIMIK2033 CBGUSER 000138478 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30767.inp" -scrdir="/scratch/" chk=000138478.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 000138478 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 26 3 4 17 5 18 19 6 20 21 7 9 8 10 11 22 12 23 13 24 14 25 15 27 16 28 15 29 16 30 31 32 1.4292 0.9718 1.5433 1.5361 1.0976 1.4915 1.0981 1.0977 1.5104 1.0979 1.0976 1.395 1.3949 1.3855 1.3856 1.3948 1.0869 1.395 1.0862 1.3949 1.0869 1.395 1.0862 1.3948 1.0861 1.3947 1.086 1.395 1.0861 1.395 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 26 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 9 9 8 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 107.7125 108.8199 109.0657 107.7131 111.4016 109.4419 110.3111 112.8913 109.9471 110.0257 109.4627 108.2738 105.9947 112.2461 110.3417 110.4134 109.2947 108.1121 106.2277 120.0003 120.005 119.9947 119.325 119.3261 121.3489 120.0065 120.7437 119.2498 119.3316 121.2164 119.4518 119.9964 120.7306 119.2728 119.3212 121.2806 119.3982 120.0012 120.0021 119.9967 119.9929 120.0037 120.0034 120.0033 120.0088 119.9878 119.9935 120.0046 120.0018 119.9979 120.0048 119.9973 120.0118 119.9991 119.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 18 18 19 19 2 2 20 20 21 21 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 3 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 9 7 9 7 9 8 10 8 10 8 10 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 -169.0608 69.2253 -50.5056 77.2003 -45.3473 -161.7245 -162.5191 74.9333 -41.4438 -40.2626 -162.8102 80.8127 -77.5998 44.5671 161.6958 162.2645 -75.5686 41.56 40.5107 162.6776 -80.1937 -89.9816 90.0083 32.8365 -147.1736 147.9531 -32.0571 -89.9753 90.0073 147.2647 -32.7528 32.0487 -147.9688 179.9957 0.0139 0.0059 -179.9759 -179.988 -0.1633 0.0019 179.8266 179.9894 0.1555 0.0072 -179.8267 -179.9791 0.1146 0.0031 -179.9032 -0.0155 -179.9834 179.9666 -0.0014 -0.0105 -179.9592 179.8264 -0.1223 0.0 179.9448 -179.8273 0.1175 -0.0101 -179.984 179.898 -0.0758 0.0174 -179.9798 179.9853 -0.0119 0.0036 -179.9923 179.9523 -0.0436 -0.0096 179.9876 -179.9545 0.0428 0.0068 -179.9974 179.9806 -0.0235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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= 7382 LenP2D= 24400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 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 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00312 0.00348 0.00593 0.00863 0.01613 0.01695 0.02015 0.02149 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02166 0.02181 0.02209 0.02238 0.02240 0.02280 0.04172 0.04313 0.04612 0.04926 0.05472 0.05543 0.07514 0.09010 0.09630 0.12644 0.13046 0.15673 0.15962 0.15978 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16022 0.16401 0.16926 0.19795 0.21913 0.21987 0.21999 0.22011 0.22051 0.22835 0.23322 0.23616 0.24263 0.25941 0.28730 0.30020 0.31643 0.33620 0.33896 0.33937 0.33942 0.34060 0.34155 0.35146 0.35213 0.35264 0.35268 0.35272 0.35278 0.35283 0.35309 0.35355 0.35385 0.38570 0.42259 0.42362 0.42517 0.42976 0.46158 0.46341 0.46477 0.46525 0.46543 0.46915 0.47741 0.49396 0.52706 RFO step: Lambda=-2.81508320D-08. 1 2 3 0.00142129 0.00000104 0.00000000 0.00000063 0.00000007 0.00000007 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 D79 D80 D81 2.78969 1.87584 2.91779 2.94641 2.10153 2.87991 2.09423 2.09133 2.87251 2.09150 2.09206 2.68495 2.68104 2.68373 2.68558 2.66881 2.06826 2.66934 2.07368 2.67306 2.07455 2.67311 2.07226 2.67435 2.07178 2.67388 2.07101 2.67068 2.07163 2.67158 2.07111 2.07124 2.07055 1.89402 1.85576 1.93145 1.91220 1.95042 1.91717 1.89657 2.00100 1.85882 1.89055 1.92921 1.90918 1.87006 1.95601 1.88339 1.88555 1.92991 1.92613 1.88043 2.11252 2.10229 2.06835 2.10749 2.10790 2.06665 2.10475 2.07116 2.10718 2.11043 2.08321 2.08953 2.11164 2.08368 2.08786 2.10854 2.08124 2.09317 2.10198 2.08919 2.09202 2.09694 2.09237 2.09387 2.09492 2.09252 2.09574 2.09728 2.09138 2.09452 2.08472 2.10000 2.09846 2.08653 2.09808 2.09856 -3.12800 1.03382 -1.05712 1.32044 -0.81899 -2.82544 -2.85353 1.29021 -0.71623 -0.74718 -2.88662 1.39013 -1.01573 1.11318 -3.14138 -3.08030 -0.95138 1.07723 1.08457 -3.06970 -1.04108 -1.07167 2.07720 1.02924 -2.10507 3.08433 -0.04999 -1.53122 1.55792 2.64986 -0.54419 0.57103 -2.62302 -3.13721 0.01908 -0.00275 -3.12965 3.13647 -0.00279 0.00197 -3.13728 3.09069 -0.05761 0.00033 3.13522 -3.09136 0.07323 -0.00102 -3.11962 0.00251 -3.14147 3.12911 -0.01488 -0.00155 3.13594 -3.13641 0.00108 -0.00093 -3.13989 3.13832 -0.00065 0.00293 -3.13572 3.12137 -0.01728 -0.00141 3.13837 -3.14061 -0.00083 0.00341 3.13876 -3.13407 0.00128 0.00062 -3.13916 3.13958 -0.00020 -0.00410 -3.13945 3.13454 -0.00080 0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00008 -0.00001 0.00001 0.00007 -0.00002 0.00012 -0.00001 0.00002 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00006 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00042 0.00041 0.00046 0.00035 0.00033 0.00039 0.00038 0.00037 0.00042 0.00012 0.00014 0.00015 0.00014 0.00016 0.00017 0.00005 0.00007 0.00008 0.00182 0.00191 0.00186 0.00195 0.00175 0.00184 0.00046 0.00040 0.00047 0.00041 0.00043 0.00037 0.00009 -0.00002 0.00001 -0.00011 -0.00010 -0.00014 -0.00001 -0.00006 -0.00004 -0.00008 0.00002 -0.00003 0.00003 -0.00007 -0.00003 -0.00012 0.00001 -0.00004 0.00012 0.00008 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00002 0.00012 0.00008 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00018 0.00000 0.00001 0.00002 -0.00005 -0.00007 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-0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00106 0.00092 0.00110 0.00025 0.00022 0.00030 0.00031 0.00029 0.00037 0.00046 0.00044 0.00052 0.00035 0.00039 0.00032 0.00022 0.00026 0.00018 0.00001 0.00005 -0.00003 0.00186 0.00202 0.00185 0.00201 0.00170 0.00186 -0.00019 0.00015 -0.00018 0.00015 -0.00013 0.00021 0.00021 0.00002 0.00005 -0.00014 -0.00009 -0.00022 0.00007 -0.00006 0.00014 0.00024 -0.00019 -0.00009 -0.00021 -0.00002 0.00011 0.00031 -0.00005 -0.00019 0.00014 0.00000 0.00013 0.00020 0.00003 0.00010 -0.00020 -0.00003 -0.00007 0.00010 0.00002 0.00015 -0.00018 -0.00005 -0.00007 0.00000 0.00007 0.00014 0.00000 -0.00015 -0.00007 -0.00023 0.00020 0.00013 0.00003 -0.00004 -0.00008 0.00008 -0.00021 -0.00005 2.78995 1.87584 2.91780 2.94641 2.10147 2.87986 2.09423 2.09134 2.87255 2.09150 2.09203 2.68496 2.68102 2.68375 2.68552 2.66880 2.06823 2.66932 2.07366 2.67305 2.07455 2.67312 2.07226 2.67432 2.07178 2.67390 2.07100 2.67068 2.07162 2.67153 2.07111 2.07123 2.07054 1.89403 1.85583 1.93142 1.91193 1.95050 1.91728 1.89658 2.00115 1.85873 1.89065 1.92921 1.90909 1.86999 1.95610 1.88333 1.88556 1.92993 1.92611 1.88039 2.11250 2.10230 2.06837 2.10744 2.10793 2.06668 2.10475 2.07117 2.10717 2.11040 2.08320 2.08956 2.11162 2.08365 2.08791 2.10853 2.08125 2.09317 2.10197 2.08919 2.09202 2.09693 2.09238 2.09386 2.09493 2.09253 2.09572 2.09728 2.09140 2.09450 2.08473 2.10002 2.09844 2.08654 2.09810 2.09853 -3.12695 1.03474 -1.05602 1.32069 -0.81877 -2.82513 -2.85322 1.29050 -0.71586 -0.74672 -2.88618 1.39065 -1.01538 1.11358 -3.14107 -3.08008 -0.95112 1.07742 1.08458 -3.06965 -1.04111 -1.06981 2.07922 1.03109 -2.10306 3.08603 -0.04813 -1.53141 1.55807 2.64968 -0.54404 0.57090 -2.62282 -3.13699 0.01910 -0.00270 -3.12979 3.13638 -0.00300 0.00204 -3.13734 3.09083 -0.05737 0.00015 3.13514 -3.09158 0.07321 -0.00091 -3.11931 0.00246 3.14152 3.12925 -0.01488 -0.00141 3.13615 -3.13638 0.00118 -0.00113 -3.13992 3.13825 -0.00054 0.00295 -3.13556 3.12119 -0.01732 -0.00149 3.13836 -3.14054 -0.00069 0.00342 3.13861 -3.13414 0.00105 0.00082 -3.13903 3.13961 -0.00024 -0.00418 -3.13937 3.13433 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.005333 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.940335e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 26 3 4 17 5 18 19 6 20 21 7 9 8 10 11 22 12 23 13 24 14 25 15 27 16 28 15 29 16 30 31 32 1.4762 0.9927 1.544 1.5592 1.1121 1.524 1.1082 1.1067 1.5201 1.1068 1.1071 1.4208 1.4187 1.4202 1.4211 1.4123 1.0945 1.4126 1.0973 1.4145 1.0978 1.4145 1.0966 1.4152 1.0963 1.415 1.0959 1.4133 1.0963 1.4137 1.096 1.0961 1.0957 -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 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 2 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 26 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 9 9 8 10 10 11 22 22 12 23 23 13 24 24 14 25 25 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 108.5193 106.327 110.664 109.5613 111.7506 109.8455 108.6653 114.6491 106.5024 108.3206 110.5358 109.3881 107.1465 112.071 107.9103 108.0339 110.5755 110.3593 107.7407 121.0383 120.4526 118.5079 120.7501 120.7736 118.4101 120.5935 118.6687 120.7324 120.9186 119.3592 119.7211 120.9882 119.3861 119.6256 120.8106 119.2463 119.93 120.4344 119.7016 119.8639 120.1459 119.8839 119.9698 120.0302 119.8926 120.077 120.1654 119.827 120.0074 119.4456 120.3212 120.2331 119.5491 120.2113 120.2386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 26 26 26 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 18 18 19 19 2 2 20 20 21 21 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 3 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 9 7 9 7 9 8 10 8 10 8 10 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 -179.2213 59.2337 -60.5683 75.6559 -46.9249 -161.8856 -163.4954 73.9238 -41.0368 -42.8101 -165.3909 79.6484 -58.1969 63.7808 -179.988 -176.488 -54.5102 61.721 62.1414 -175.8809 -59.6497 -61.4022 119.0148 58.9713 -120.6117 176.7189 -2.8641 -87.7324 89.262 151.8256 -31.1799 32.7174 -150.2881 -179.7487 1.0932 -0.1578 -179.3159 179.7064 -0.1596 0.113 -179.753 177.0832 -3.3008 0.0191 179.635 -177.122 4.1955 -0.0586 -178.7411 0.1439 180.0069 179.2846 -0.8524 -0.0886 179.6764 -179.7031 0.0618 -0.0533 -179.9026 179.8123 -0.037 0.1679 -179.6635 178.8414 -0.9899 -0.081 179.8152 -179.9437 -0.0476 0.1956 179.8379 -179.5692 0.0731 0.0357 -179.8605 179.8848 -0.0115 -0.2348 -179.877 179.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.429161 0.000000 2.418118 1.543293 0.000000 2.415853 1.536104 2.543912 0.000000 3.094180 2.529234 1.491490 3.858221 0.000000 3.097939 2.529348 3.870397 1.510387 4.984505 0.000000 3.333796 3.355579 2.500219 4.779540 1.394973 5.873335 0.000000 4.173309 3.339872 4.548417 2.500133 5.496229 1.385498 6.550002 0.000000 4.182168 3.355817 2.500205 4.557395 1.394886 5.513011 2.416024 5.691302 0.000000 3.323420 3.340240 4.775535 2.500225 5.858224 1.385589 6.515100 2.415976 6.552127 0.000000 4.535488 4.581132 3.782002 6.056816 2.416120 7.049387 1.394831 7.601192 2.789855 7.693168 0.000000 5.180330 4.563968 5.872975 3.782050 6.734358 2.399794 7.720670 1.394951 6.871902 2.789878 8.702686 0.000000 5.190982 4.581268 3.781992 5.883100 2.416009 6.752095 2.789650 6.875043 1.394930 7.724512 2.415965 7.959300 0.000000 4.523618 4.564132 6.050504 3.782064 7.032810 2.399761 7.690963 2.789712 7.600066 1.394969 8.783001 2.416018 8.703468 0.000000 5.337228 5.084348 4.281350 6.524449 2.789861 7.432418 2.415874 7.743364 2.416177 8.233758 1.394762 8.809482 1.394984 9.243357 0.000000 5.325165 5.066167 6.515319 4.281224 7.414474 2.770838 8.229810 2.415789 7.739813 2.416062 9.242008 1.394661 8.808450 1.394950 9.504901 0.000000 2.049783 1.097554 2.171169 2.175934 2.642498 2.649597 3.555924 3.061737 3.068344 3.550813 4.553929 4.174972 4.184234 4.545682 4.813470 4.803425 0.000000 2.567502 2.178018 1.098066 2.913072 2.126421 4.347822 2.637573 5.237799 3.340717 5.061827 4.003713 6.557583 4.498163 6.417842 4.761131 7.062310 3.064445 0.000000 3.347910 2.178733 1.097679 2.654566 2.110958 3.998847 3.331287 4.456387 2.613164 5.103730 4.484467 5.836561 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7.466698 1.412553 7.834047 2.822374 8.579008 0.000000 5.448369 4.868088 3.860771 6.160773 2.465806 7.308298 2.825382 7.696873 1.414520 8.251843 2.442656 8.904321 0.000000 4.325429 4.625558 6.052740 3.859728 7.149453 2.465753 7.345697 2.821573 8.270451 1.414547 8.582985 2.444137 9.390614 0.000000 5.428229 5.218362 4.376212 6.677571 2.852265 7.696423 2.454009 8.144926 2.449306 8.468386 1.415204 9.246051 1.413265 9.534393 0.000000 5.072101 5.128312 6.628942 4.371952 7.634772 2.852864 7.900606 2.450494 8.612855 2.451405 9.055784 1.414958 9.687296 1.413737 9.891765 0.000000 2.124934 1.112082 2.187831 2.185770 2.725060 2.808701 3.307735 3.167711 3.565267 3.836004 4.427987 4.344853 4.628233 4.855769 4.992122 5.069237 0.000000 2.500044 2.141095 1.108220 2.882890 2.176140 4.226444 2.873031 5.309772 3.285088 4.770443 4.206655 6.566957 4.502552 6.140180 4.876261 6.924414 3.061970 0.000000 3.355859 2.164026 1.106682 2.646702 2.160330 4.116186 3.463302 4.835030 2.617164 5.116287 4.620607 6.222961 4.029780 6.445836 4.852787 6.920154 2.636913 1.782148 0.000000 2.755064 2.171944 2.742522 1.106774 4.235843 2.172109 4.980472 3.425920 5.221427 2.710910 6.377078 4.609900 6.570958 4.107013 7.068213 4.885820 3.085387 2.623875 2.818271 0.000000 3.434284 2.173790 2.802740 1.107071 4.111074 2.169593 5.134153 2.712799 4.724454 3.420364 6.397613 4.105352 6.077559 4.605434 6.806097 4.882569 2.488991 3.309448 2.439449 1.788088 0.000000 2.426167 3.034984 2.753506 4.496520 2.169940 5.299632 1.094476 6.137494 3.427978 5.636176 2.184534 7.120237 3.919769 6.694032 3.449265 7.370041 3.326445 2.802576 3.816863 4.676442 5.139021 0.000000 4.378372 3.455933 4.662296 2.758425 5.577168 2.179259 6.324806 1.097345 6.118749 3.436252 7.409768 2.176338 7.238340 3.918897 7.823684 3.442577 3.019226 5.372527 4.545822 3.750880 2.508200 6.268191 0.000000 4.937471 3.884914 2.753094 4.765984 2.178653 6.075528 3.436362 6.469244 1.097807 7.180178 3.914689 7.809592 2.177454 8.410442 3.441284 8.690438 3.789485 3.524689 2.349000 5.136908 4.405979 4.334630 5.915518 0.000000 3.048869 3.486126 4.602703 2.758063 5.839856 2.178290 6.072369 3.434544 7.066683 1.096591 7.423475 3.918817 8.260727 2.179760 8.420544 3.443817 4.181947 4.382861 5.064104 2.496735 3.739348 5.374977 4.342473 7.231434 0.000000 0.992650 2.023742 3.289979 2.663298 3.983072 2.591296 3.887198 3.496568 5.265578 2.607272 5.103619 4.219697 6.222472 3.518453 6.158844 4.231953 2.386848 3.437802 4.124947 3.051786 3.660408 3.188534 4.064313 5.721226 2.630219 0.000000 4.830764 5.232729 4.737617 6.778570 3.450654 7.564332 2.175044 8.165942 3.913223 7.999800 1.096339 9.088459 3.436922 8.940986 2.179430 9.448965 5.153454 4.963824 5.591086 7.079835 7.240546 2.514865 8.121533 5.011022 7.832271 5.444410 0.000000 5.831301 5.416183 6.843880 4.731838 7.696790 3.453930 8.159529 2.176923 8.371037 3.918287 9.183614 1.095930 9.375598 3.438417 9.753226 2.180010 4.977717 7.436525 6.917423 5.560080 4.807460 7.896298 2.502636 8.300667 5.014695 5.136787 9.702439 0.000000 6.465168 5.761115 4.732982 6.951668 3.455096 8.117736 3.921624 8.406644 2.179060 9.146494 3.438596 9.626740 1.096260 10.281785 2.179912 10.502001 5.455440 5.403109 4.704999 7.385275 6.728956 5.015993 7.839177 2.503552 9.200848 7.222099 4.346219 10.021650 0.000000 4.907364 5.434313 6.803247 4.734099 7.887233 3.455133 7.960892 3.917541 9.086033 2.178150 9.189288 3.438920 10.183528 1.095987 10.234072 2.179362 5.755764 6.756155 7.270478 4.807542 5.554430 7.201950 5.014860 9.285261 2.506861 4.090337 9.454714 4.346448 11.117743 0.000000 6.433778 6.281991 5.472257 7.753309 3.948314 8.731490 3.447534 9.125825 3.443993 9.490837 2.184102 10.182664 2.181412 10.513267 1.096051 10.834564 5.998255 5.951340 5.927493 8.160332 7.871724 4.356927 8.781931 4.347575 9.453789 7.123175 2.514459 10.642517 2.514553 11.198648 0.000000 6.045113 6.183198 7.697479 5.467571 8.656491 3.948546 8.853735 3.443996 9.633112 3.445269 9.961722 2.182401 10.664189 2.181594 10.818418 1.095686 6.072512 7.989941 8.006529 5.962555 5.958982 8.291436 4.347652 9.730917 4.349934 5.152902 10.294045 2.513763 11.475796 2.513644 11.728569 0.000000 1.4860282 0.2004203 0.1961566 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= 189 189 189 189 189 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= 7325 LenP2D= 24137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.03D-03 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= 188 188 188 188 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.225346644342 -655.326739716885 -0.101393072543 -655.503200773581 -0.176461056697 -655.511215826750 -0.008015053168 -655.515755341479 -0.004539514729 -655.515955813781 -0.000200472302 -655.515976672015 -0.000020858234 -655.516033255222 -0.000056583207 -655.516033323662 -0.000000068441 -655.516033516420 -0.000000192758 -655.516033564892 -0.000000048472 -655.516033577118 -0.000000012226 -655.516033577400 -0.000000000281 -655.516033577416 -0.000000000017 -655.516033577413 0.000000000003 -655.516033577 15 6.530607053082e+02 -3.500138807283e+03 1.203866370122e+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. 5.83740860e-01 -4.31857859e-01 1.13097969e-02 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 -0.015930138 0.023296538 -0.006733510 -0.002896607 -0.006609529 0.020063334 0.004334967 0.002442969 0.003404701 0.008131124 -0.007469341 0.007385838 0.007669697 0.006827378 0.005633971 -0.027796484 0.013694260 0.020123268 -0.004376434 0.009612805 -0.004403658 0.004764376 -0.017212807 -0.001525884 -0.000039703 -0.009774599 0.000539343 0.009364386 0.011159327 -0.011030164 -0.005628402 0.007530582 -0.005927333 0.001953808 -0.013125863 0.000258313 -0.002499639 -0.011596664 -0.000367181 0.007572837 0.008112626 -0.007862086 -0.011092297 -0.004459101 -0.006824940 0.011524474 -0.003184685 -0.007219983 -0.000002319 -0.012043931 0.001028410 0.004364552 0.006488276 0.000019734 0.005920749 -0.003688638 0.003338402 -0.004781126 0.006230010 -0.000183745 -0.003648476 -0.004097994 0.004208788 0.003941324 0.004752529 0.001123797 -0.004611602 -0.002765086 0.004556396 0.004601111 -0.003258944 0.004617665 -0.002594249 0.006457521 0.002798376 0.011670806 0.001501504 -0.013637983 -0.003938472 0.004450821 -0.003434273 0.002234025 -0.006602964 -0.000038164 -0.002139388 -0.006672202 0.000081624 0.004115675 0.004235313 -0.003523478 -0.005832620 -0.002208440 -0.003313762 0.005644046 -0.002021671 -0.003155815 0.027796484 0.007965437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.530772722512 -655.530928932129 -0.000156209617 -655.530928912193 0.000000019937 -655.531005594159 -0.000076681966 -655.531004996345 0.000000597814 -655.531006191972 -0.000001195627 -655.531006208666 -0.000000016694 -655.531006231473 -0.000000022807 -655.531006231684 -0.000000000211 -655.531006231702 -0.000000000017 -655.531006231692 0.000000000009 -655.531006232 11 6.520154692573e+02 -3.470845428841e+03 1.189863755930e+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 -18.755538 -9.954330 -9.921818 -9.912794 -9.912764 -9.911521 -9.910939 -9.910284 -9.905874 -9.904565 -9.897932 -9.897687 -9.896658 -9.896439 -9.895662 -9.888421 -0.923791 -0.783547 -0.767600 -0.722723 -0.697842 -0.679615 -0.662821 -0.657004 -0.612412 -0.553405 -0.549630 -0.535590 -0.523652 -0.510612 -0.464889 -0.461341 -0.449037 -0.416574 -0.414766 -0.400337 -0.394191 -0.392008 -0.379406 -0.377740 -0.361715 -0.348775 -0.347406 -0.333876 -0.329050 -0.321541 -0.310160 -0.302639 -0.301125 -0.291500 -0.286755 -0.271106 -0.232787 -0.230367 -0.217475 -0.213109 -0.208099 -0.045771 -0.044815 -0.028320 -0.026086 0.055705 0.081023 0.090837 0.096109 0.103018 0.109785 0.118111 0.121030 0.126203 0.130961 0.134885 0.138293 0.144268 0.148924 0.153857 0.159879 0.163624 0.175319 0.179071 0.182825 0.197206 0.206550 0.216234 0.228673 0.237634 0.246948 0.261459 0.263240 0.272002 0.277797 0.281840 0.283405 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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 1.13236 0.85947 0.94341 0.92544 1.15505 1.15152 1.12935 0.38804 0.42726 0.35516 1.17452 0.81406 0.74652 0.54523 0.88320 0.82281 0.81043 0.05021 0.09706 0.09247 1.17424 0.81411 0.72268 0.68616 0.86070 0.93459 0.89040 0.06569 0.24406 0.17263 1.17426 0.81411 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0.81298 0.17368 -0.02802 0.21109 0.51592 0.26212 0.50725 0.26209 0.51351 0.28645 0.51048 0.26921 0.51155 0.27633 0.51158 0.20578 0.51602 0.24938 0.51721 0.25711 0.51516 0.22524 0.48432 0.15960 0.51653 0.26181 0.51594 0.25747 0.51663 0.26190 0.51584 0.25590 0.51632 0.25885 0.51566 0.25403 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 -0.467057 -0.036511 -0.565253 -0.589711 0.476497 0.455145 -0.380861 -0.403102 -0.456785 -0.433437 -0.230611 -0.226963 -0.221451 -0.230363 -0.247835 -0.238513 0.221965 0.230658 0.200035 0.220311 0.212123 0.282637 0.234604 0.225678 0.259600 0.356076 0.221660 0.226599 0.221468 0.228260 0.224826 0.230313 0.00000 7.08096326e-01 -4.31130545e-01 1.19469886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7998 -1.0958 0.3037 2.1289 -90.8651 -91.5318 -91.8348 3.3829 -3.6325 -2.8809 0.5455 -0.1212 -0.4242 3.3829 -3.6325 -2.8809 10.1047 -7.4697 -0.2455 18.2429 -20.7683 -51.9524 -9.3066 2.0949 2.3423 8.8493 -6257.4479 -574.1392 -568.5040 42.4329 -39.1359 -93.7210 32.2790 67.6816 18.8674 -1103.8719 -1149.1911 -184.4673 -24.5554 -7.5419 -31.6643 0 -655.5310062 6.315E-9 1.614E-5 0.4055308,-0.0901438,-0.315387,2.5150805,-2.7006504,-2.1419025 C01 [X(C15H16O1)] 0.7080963 -0.4311305 0.1194699 @ 0.000018231 0.000046470 -0.000039050 -0.000016463 -0.000041810 0.000078761 -0.000025455 -0.000002843 -0.000023818 -0.000006925 -0.000024326 -0.000002828 0.000002343 -0.000018056 0.000025112 0.000022113 0.000014891 -0.000029181 0.000021191 0.000007819 0.000000269 0.000011413 -0.000021058 0.000018692 -0.000007189 0.000013282 0.000002074 -0.000026963 -0.000025076 0.000004374 0.000002212 -0.000000232 -0.000003633 -0.000003052 -0.000006205 0.000012650 0.000002359 -0.000006123 -0.000018927 0.000008980 -0.000015691 -0.000003236 0.000007762 0.000026256 -0.000005669 -0.000008965 0.000018652 0.000001060 0.000010461 0.000022707 -0.000013181 0.000003982 -0.000006527 0.000003479 -0.000010403 -0.000008263 0.000005524 -0.000003465 -0.000004345 0.000009382 -0.000000994 0.000002372 -0.000008886 -0.000010621 -0.000001609 0.000000234 -0.000002700 0.000004282 -0.000006991 0.000003146 0.000001437 -0.000008090 0.000010294 0.000002659 0.000020405 -0.000003495 -0.000005245 -0.000013981 -0.000000420 0.000014325 0.000000915 -0.000004856 -0.000000013 -0.000009121 -0.000002420 0.000007045 -0.000011148 0.000006588 -0.000005040 0.000010736 0.000000215 0.000007616 -0.000004548 0.000003096 0.000002649 0.000008619 196.15989999999994 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138478 EM64L-G09RevD.01 12-Jul-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:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20678.inp" -scrdir="/scratch/" chk=000138478-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138478 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| 0.000197 0.000049 0.085836 0.029717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.839706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.4351961396 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:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.476242 0.000000 2.417615 1.544030 0.000000 2.496958 1.559172 2.568902 0.000000 3.112130 2.582497 1.523981 3.932612 0.000000 2.978386 2.553964 3.921399 1.520066 5.125014 0.000000 3.080077 3.198268 2.564007 4.708452 1.420814 5.672715 0.000000 3.987635 3.385026 4.771446 2.556363 5.792300 1.420168 6.382957 0.000000 4.452881 3.669443 2.554802 4.845443 1.418745 6.084720 2.440435 6.553559 0.000000 3.212617 3.399926 4.737256 2.557502 5.932988 1.421146 6.239113 2.440702 7.066721 0.000000 4.392331 4.518513 3.862061 6.049435 2.460833 6.964768 1.412273 7.548230 2.816892 7.550747 0.000000 4.927893 4.613064 6.077894 3.857724 7.031192 2.464485 7.466699 1.412553 7.834048 2.822373 8.579008 0.000000 5.448368 4.868088 3.860770 6.160773 2.465805 7.308299 2.825381 7.696873 1.414520 8.251843 2.442656 8.904321 0.000000 4.325430 4.625558 6.052741 3.859728 7.149453 2.465753 7.345698 2.821573 8.270452 1.414546 8.582985 2.444138 9.390614 0.000000 5.428228 5.218361 4.376211 6.677571 2.852264 7.696423 2.454009 8.144926 2.449306 8.468386 1.415204 9.246050 1.413265 9.534393 0.000000 5.072101 5.128311 6.628942 4.371952 7.634772 2.852864 7.900606 2.450494 8.612855 2.451404 9.055784 1.414957 9.687295 1.413737 9.891764 0.000000 2.124934 1.112082 2.187831 2.185770 2.725059 2.808701 3.307736 3.167711 3.565268 3.836004 4.427987 4.344854 4.628233 4.855769 4.992121 5.069237 0.000000 2.500044 2.141095 1.108220 2.882891 2.176140 4.226444 2.873030 5.309773 3.285088 4.770444 4.206654 6.566957 4.502551 6.140180 4.876261 6.924414 3.061970 0.000000 3.355859 2.164026 1.106682 2.646702 2.160330 4.116186 3.463302 4.835031 2.617164 5.116287 4.620607 6.222961 4.029779 6.445836 4.852787 6.920154 2.636913 1.782148 0.000000 2.755065 2.171944 2.742522 1.106774 4.235843 2.172109 4.980472 3.425921 5.221427 2.710911 6.377078 4.609900 6.570957 4.107013 7.068213 4.885820 3.085387 2.623875 2.818271 0.000000 3.434285 2.173790 2.802739 1.107071 4.111074 2.169593 5.134153 2.712800 4.724454 3.420365 6.397613 4.105353 6.077558 4.605435 6.806096 4.882570 2.488991 3.309448 2.439449 1.788088 0.000000 2.426166 3.034984 2.753506 4.496520 2.169940 5.299632 1.094477 6.137494 3.427978 5.636176 2.184534 7.120237 3.919769 6.694032 3.449265 7.370041 3.326444 2.802575 3.816863 4.676441 5.139021 0.000000 4.378372 3.455932 4.662296 2.758425 5.577168 2.179259 6.324807 1.097345 6.118749 3.436251 7.409768 2.176338 7.238340 3.918897 7.823684 3.442577 3.019226 5.372527 4.545822 3.750880 2.508201 6.268190 0.000000 4.937471 3.884915 2.753094 4.765985 2.178653 6.075528 3.436362 6.469244 1.097806 7.180179 3.914689 7.809593 2.177453 8.410443 3.441283 8.690438 3.789486 3.524689 2.349000 5.136908 4.405980 4.334630 5.915518 0.000000 3.048869 3.486125 4.602704 2.758063 5.839856 2.178289 6.072369 3.434545 7.066683 1.096593 7.423475 3.918818 8.260727 2.179760 8.420544 3.443818 4.181948 4.382861 5.064104 2.496735 3.739348 5.374976 4.342473 7.231434 0.000000 0.992650 2.023742 3.289980 2.663298 3.983071 2.591296 3.887198 3.496568 5.265578 2.607273 5.103619 4.219697 6.222472 3.518453 6.158844 4.231953 2.386848 3.437802 4.124947 3.051787 3.660408 3.188533 4.064313 5.721226 2.630220 0.000000 4.830764 5.232729 4.737617 6.778570 3.450654 7.564332 2.175044 8.165942 3.913223 7.999800 1.096339 9.088459 3.436922 8.940986 2.179431 9.448965 5.153454 4.963824 5.591085 7.079835 7.240546 2.514866 8.121532 5.011022 7.832271 5.444410 0.000000 5.831301 5.416183 6.843880 4.731838 7.696789 3.453931 8.159529 2.176922 8.371038 3.918286 9.183613 1.095930 9.375597 3.438418 9.753226 2.180011 4.977717 7.436525 6.917423 5.560080 4.807460 7.896298 2.502636 8.300667 5.014696 5.136787 9.702439 0.000000 6.465168 5.761115 4.732981 6.951668 3.455095 8.117736 3.921623 8.406644 2.179059 9.146494 3.438595 9.626740 1.096260 10.281785 2.179911 10.502000 5.455439 5.403108 4.704998 7.385274 6.728955 5.015993 7.839177 2.503551 9.200847 7.222099 4.346219 10.021650 0.000000 4.907364 5.434313 6.803248 4.734098 7.887232 3.455133 7.960892 3.917541 9.086033 2.178149 9.189288 3.438919 10.183528 1.095986 10.234072 2.179362 5.755764 6.756155 7.270477 4.807542 5.554429 7.201950 5.014859 9.285261 2.506861 4.090337 9.454714 4.346448 11.117742 0.000000 6.433777 6.281991 5.472256 7.753309 3.948314 8.731490 3.447534 9.125825 3.443992 9.490837 2.184102 10.182664 2.181411 10.513267 1.096051 10.834564 5.998254 5.951339 5.927492 8.160331 7.871724 4.356927 8.781930 4.347574 9.453789 7.123175 2.514459 10.642517 2.514553 11.198648 0.000000 6.045113 6.183197 7.697479 5.467571 8.656490 3.948545 8.853735 3.443996 9.633112 3.445268 9.961721 2.182401 10.664188 2.181594 10.818418 1.095686 6.072512 7.989941 8.006529 5.962555 5.958982 8.291435 4.347652 9.730917 4.349934 5.152902 10.294044 2.513763 11.475795 2.513643 11.728568 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:15,16,11,13,12,14,7,9,8,10,3,4,5,6,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:32OCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s2;s3;s3;s4;s4;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4860282 0.2004203 0.1961566 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= 7325 LenP2D= 24137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.03D-03 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= 188 188 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.270077675465 -655.357753726338 -0.087676050872 -655.514757037142 -0.157003310804 -655.522858128005 -0.008101090862 -655.530671134220 -0.007813006215 -655.530986473723 -0.000315339503 -655.531008578124 -0.000022104401 -655.531040065812 -0.000031487689 -655.531039950614 0.000000115199 -655.531040338699 -0.000000388085 -655.531040395944 -0.000000057245 -655.531040411617 -0.000000015674 -655.531040411933 -0.000000000316 -655.531040411973 -0.000000000040 -655.531040411962 0.000000000012 -655.531040412 15 6.520152380229e+02 -3.470845176596e+03 1.189863702022e+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= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256576. 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= 3.06D+02 7.15D+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= 7.21D+01 1.65D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 2.64D-01 4.70D-02. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 3.54D-05 7.05D-04. 62 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 1.41D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.16D-12 8.81D-08. 3 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 5.35D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.592 16.116 148.565 0.908 3.019 117.848 320.543 43.768 311.597 3.681 13.520 219.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647S 2017-07-12T14:54:59.000+02:00 -18.75554 -9.95433 -9.92183 -9.91280 -9.91277 -9.91153 -9.91095 -9.91030 -9.90587 -9.90457 -9.89793 -9.89768 -9.89665 -9.89644 -9.89566 -9.88842 -0.92379 -0.78357 -0.76759 -0.72272 -0.69784 -0.67961 -0.66282 -0.65700 -0.61241 -0.55340 -0.54963 -0.53559 -0.52365 -0.51061 -0.46492 -0.46134 -0.44903 -0.41658 -0.41477 -0.40034 -0.39419 -0.39201 -0.37940 -0.37774 -0.36171 -0.34878 -0.34740 -0.33388 -0.32905 -0.32154 -0.31015 -0.30264 -0.30112 -0.29150 -0.28675 -0.27110 -0.23278 -0.23037 -0.21748 -0.21311 -0.20810 -0.04577 -0.04481 -0.02832 -0.02609 0.05570 0.08102 0.09080 0.09613 0.10303 0.10979 0.11810 0.12104 0.12620 0.13096 0.13489 0.13830 0.14427 0.14892 0.15385 0.15989 0.16362 0.17532 0.17907 0.18283 0.19721 0.20655 0.21624 0.22866 0.23763 0.24695 0.26145 0.26323 0.27200 0.27781 0.28181 0.28339 0.29284 0.29871 0.31418 0.32151 0.32334 0.32955 0.34254 0.34480 0.35901 0.36384 0.36540 0.36684 0.36944 0.37435 0.37899 0.38377 0.39262 0.39680 0.40751 0.41032 0.41318 0.41757 0.42629 0.43074 0.44009 0.44781 0.46324 0.46468 0.48016 0.49077 0.50123 0.50457 0.52519 0.54710 0.56532 0.58993 0.59953 0.60171 0.61834 0.62106 0.64114 0.64295 0.64974 0.66272 0.67637 0.69652 0.73059 0.73662 0.75417 0.78365 0.80648 0.85743 0.88038 0.90215 0.91069 0.92167 0.92395 0.94675 0.96176 0.96915 0.97800 1.00804 1.01525 1.04355 1.05294 1.07765 1.08008 1.10622 1.13583 1.13872 1.14964 1.16209 1.19038 1.21074 1.22972 1.28498 1.31618 1.34554 1.37205 1.43329 1.49295 1.50101 1.70189 22.29860 22.36321 22.50544 22.54273 22.54824 22.56549 22.57152 22.63726 22.64969 22.66708 22.67117 22.68641 22.70547 22.77090 22.78797 41.51487 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 -0.467007 -0.036707 -0.565073 -0.589745 0.476590 0.455122 -0.380835 -0.403018 -0.456921 -0.433562 -0.230537 -0.226982 -0.221443 -0.230349 -0.247873 -0.238499 0.222000 0.230610 0.200013 0.220297 0.212152 0.282618 0.234577 0.225703 0.259648 0.356089 0.221638 0.226615 0.221471 0.228250 0.224846 0.230315 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 -0.110919 0.185293 -0.134450 -0.157297 0.476590 0.455122 -0.098217 -0.168442 -0.231218 -0.173914 -0.008899 -0.000368 0.000028 -0.002099 -0.023027 -0.008184 0.00000 6.90971209e-01 -4.36512155e-01 -1.81671929e-01 2.08591776e+02 1.61158825e+01 1.48565196e+02 9.07961976e-01 3.01883142e+00 1.17848253e+02 -5.6084 -0.0003 -0.0002 0.0004 5.6142 10.8597 25.1755 34.3845 48.2607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4448 31.9180 48.2541 61.7030 81.4995 117.3270 212.6840 233.3481 273.3529 290.8172 338.5954 359.6299 405.8039 407.5503 430.9591 434.2232 493.2318 500.7448 590.6294 594.8523 617.8204 618.6856 705.6691 706.7537 748.1281 760.4427 790.3141 821.2590 834.3337 855.7793 857.5132 879.1772 920.5213 923.1353 976.7484 978.7234 988.8264 989.7388 995.3504 995.8538 1003.3602 1019.9427 1027.6554 1028.7438 1030.5243 1082.0089 1086.4477 1154.5966 1170.1838 1173.2037 1188.0972 1188.5364 1198.3715 1212.1251 1218.5610 1250.8038 1255.2073 1314.3616 1324.3708 1330.5757 1345.4768 1372.7523 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