Gaussian 09 GINC-KIMIK2021 CBGUSER 000226398 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13055.inp" -scrdir="/scratch/" chk=000226398.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226398 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 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 1 1 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 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 2 4 6 7 3 8 5 9 5 15 12 16 17 18 19 20 21 10 13 11 22 11 23 14 24 25 26 27 28 29 30 31 32 1.5112 1.5214 1.5324 1.5325 1.4048 1.3868 1.4606 1.3864 1.3443 1.0826 1.4821 1.097 1.0968 1.093 1.097 1.0931 1.0968 1.396 1.4892 1.3972 1.0858 1.4037 1.0882 1.4929 1.0951 1.0949 1.0948 1.0917 1.0917 1.0967 1.0954 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 6 1 1 3 2 2 5 1 1 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 2 2 10 3 3 11 8 8 11 9 9 10 5 5 5 24 24 25 8 8 8 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 7 6 7 7 3 8 8 5 9 9 5 15 15 4 12 12 16 17 18 17 18 18 19 20 21 20 21 21 10 13 13 11 22 22 11 23 23 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 100.3839 112.5505 112.5502 109.8263 109.8138 111.1884 109.7235 129.2005 121.076 109.0886 120.804 130.1074 113.0854 123.0005 123.9141 107.7186 123.9428 128.3387 110.7862 111.8802 112.3209 107.4423 106.4908 107.6358 110.7887 112.3098 111.8823 106.4979 107.4508 107.6275 118.3044 122.5959 119.0997 118.3749 120.8183 120.8067 120.684 120.0842 119.2316 120.7567 119.6604 119.583 111.3373 110.7343 110.7398 107.688 107.6898 108.5234 111.4073 111.4285 111.1063 110.5362 106.058 106.0438 111.3364 110.9669 110.0499 106.9841 108.5769 108.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 7 7 2 2 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 1 1 8 8 1 1 3 3 2 2 9 9 2 2 5 5 1 1 15 15 3 3 3 4 4 4 2 2 13 13 2 2 2 10 10 10 3 3 22 22 8 8 23 23 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 8 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 3 8 3 8 3 8 5 15 5 15 5 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 9 5 9 10 13 10 13 4 12 4 12 11 22 11 22 3 12 3 12 24 25 26 24 25 26 11 23 11 23 27 28 29 27 28 29 10 14 10 14 9 14 9 14 30 31 32 30 31 32 0.0024 179.936 116.7111 -63.3553 -116.6918 63.2418 0.0045 -179.9958 -118.7146 61.2851 118.7183 -61.2821 -166.1059 -46.242 74.9432 -55.1791 64.6849 -174.1299 66.5705 -173.5655 -52.3803 166.1147 -74.9311 46.2369 55.1953 174.1495 -64.6825 -66.5616 52.3926 173.5606 -0.0079 179.9643 -179.9478 0.0244 -179.9416 0.0046 -0.0146 179.9317 0.0107 179.988 -179.9581 0.0193 -0.0141 179.8751 179.9515 -0.1592 -0.0094 -179.9854 179.991 0.0149 -179.9814 60.2395 -60.1964 -0.009 -119.788 119.776 -0.0045 -179.8905 -179.9527 0.1613 -62.1317 61.83 179.8472 117.8142 -118.2242 -0.207 -0.0049 179.9723 -179.8942 0.083 0.0144 -179.9628 179.9014 -0.0758 25.6222 144.6689 -94.8182 -154.4003 -35.3536 85.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6916 LenP2D= 23564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.27D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00338 0.00856 0.00866 0.00909 0.01003 0.01309 0.01508 0.01595 0.01615 0.01695 0.01838 0.02030 0.02085 0.02110 0.02197 0.02205 0.04878 0.05476 0.05488 0.05614 0.05621 0.06207 0.06776 0.07192 0.07259 0.07261 0.07285 0.07377 0.08010 0.11902 0.14326 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16037 0.16281 0.18734 0.23262 0.23647 0.24540 0.24800 0.24997 0.25007 0.26780 0.28557 0.29096 0.29199 0.32970 0.33269 0.33918 0.33987 0.34018 0.34039 0.34042 0.34072 0.34201 0.34207 0.34214 0.34255 0.34264 0.34296 0.34454 0.34464 0.34549 0.34615 0.35027 0.35305 0.35485 0.35637 0.35897 0.40139 0.43639 0.44718 0.46112 0.48445 0.49768 0.54444 RFO step: Lambda=-1.81476353D-06. 1 2 0.00103094 0.00000097 0.00000095 0.00000034 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 A56 A57 A58 A59 A60 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 2.91735 2.89504 2.94467 2.94465 2.69877 2.67553 2.80182 2.66584 2.58785 2.06923 2.84778 2.09077 2.08668 2.08789 2.09077 2.08782 2.08667 2.69046 2.87505 2.67808 2.07342 2.68116 2.07570 2.87261 2.08502 2.09299 2.09299 2.08915 2.08919 2.08628 2.08736 2.08805 2.09345 1.76992 1.96746 1.96829 1.91674 1.91606 1.91979 1.89878 2.29160 2.09280 1.90520 2.12385 2.25413 1.96187 2.12562 2.19570 1.88901 2.16003 2.23414 1.92256 1.93516 1.94212 1.88881 1.87900 1.89441 1.92237 1.94230 1.93519 1.87891 1.88877 1.89453 2.05076 2.15611 2.07631 2.08044 2.10712 2.09563 2.14789 2.06534 2.06995 2.07061 2.11070 2.10173 1.94720 1.93908 1.93887 1.88576 1.88571 1.86401 1.95174 1.95142 1.93262 1.87002 1.87714 1.87716 1.94475 1.94655 1.94015 1.88523 1.87248 1.87116 -0.00006 3.13847 2.04825 -1.09641 -2.04793 1.09060 -0.00093 3.14113 -2.08575 1.05631 2.08455 -1.05658 -2.99256 -0.90224 1.20810 -1.03311 1.05721 -3.11564 1.07752 -3.11534 -1.00501 2.99117 -1.20961 0.90102 1.03167 3.11407 -1.05849 -1.07938 1.00303 3.11365 0.00093 3.13870 -3.13801 -0.00024 -3.13880 -0.00111 -0.00055 3.13714 -0.00153 3.14085 -3.13893 0.00345 0.00457 -3.13736 3.14151 -0.00042 0.00152 -3.14090 -3.14056 0.00021 3.14104 1.03556 -1.03687 0.00039 -2.10508 2.10567 -0.00311 3.13787 -3.14098 -0.00001 -1.04996 1.04706 3.14004 2.08768 -2.09849 -0.00550 -0.00793 3.11516 3.13400 -0.02610 0.00742 -3.11577 -3.13356 0.02644 0.44653 2.55480 -1.64116 -2.71389 -0.60563 1.48160 -0.00040 -0.00009 0.00016 0.00016 0.00004 -0.00033 -0.00012 0.00002 0.00000 -0.00007 -0.00001 -0.00011 -0.00011 -0.00013 -0.00010 -0.00011 -0.00011 0.00023 0.00008 0.00002 -0.00012 0.00002 -0.00013 0.00010 -0.00014 -0.00010 -0.00009 -0.00004 -0.00006 -0.00020 -0.00013 -0.00013 -0.00005 -0.00003 0.00000 0.00000 0.00007 0.00007 -0.00008 0.00012 -0.00004 -0.00008 -0.00008 0.00011 -0.00003 0.00004 -0.00006 0.00001 -0.00006 0.00008 -0.00002 -0.00008 -0.00002 0.00006 0.00005 0.00002 -0.00002 -0.00008 0.00005 -0.00002 0.00002 0.00005 -0.00002 0.00005 -0.00014 0.00009 0.00002 -0.00001 -0.00001 0.00007 0.00000 -0.00006 -0.00016 0.00005 0.00011 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00006 0.00007 0.00007 -0.00004 -0.00008 -0.00009 0.00013 0.00011 -0.00002 -0.00012 -0.00007 -0.00005 0.00000 0.00000 0.00006 0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00005 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00011 0.00009 0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00002 0.00006 0.00002 0.00005 0.00002 0.00002 0.00008 0.00002 0.00008 0.00002 0.00002 0.00001 0.00006 0.00003 0.00006 0.00003 0.00000 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00015 -0.00016 0.00019 0.00020 -0.00002 0.00008 -0.00019 0.00010 -0.00002 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0.00009 -0.00030 0.00230 0.00264 0.00252 0.00269 0.00303 0.00291 2.91617 2.89458 2.94531 2.94531 2.69888 2.67495 2.80151 2.66582 2.58781 2.06903 2.84772 2.09044 2.08636 2.08746 2.09045 2.08743 2.08635 2.69090 2.87528 2.67810 2.07308 2.68113 2.07537 2.87282 2.08459 2.09273 2.09274 2.08903 2.08903 2.08565 2.08699 2.08767 2.09332 1.76996 1.96700 1.96792 1.91760 1.91695 1.91901 1.89902 2.29187 2.09229 1.90499 2.12433 2.25386 1.96194 2.12527 2.19597 1.88886 2.16034 2.23398 1.92197 1.93496 1.94237 1.88923 1.87924 1.89433 1.92178 1.94254 1.93500 1.87916 1.88917 1.89445 2.05089 2.15586 2.07643 2.08054 2.10708 2.09557 2.14830 2.06527 2.06962 2.07000 2.11090 2.10215 1.94707 1.93924 1.93906 1.88568 1.88560 1.86398 1.95216 1.95189 1.93285 1.86984 1.87667 1.87662 1.94555 1.94723 1.93996 1.88469 1.87199 1.87081 -0.00034 3.13805 2.04879 -1.09600 -2.04912 1.08927 -0.00054 3.14127 -2.08524 1.05658 2.08492 -1.05645 -2.99344 -0.90312 1.20715 -1.03368 1.05665 -3.11627 1.07811 -3.11475 -1.00448 2.99184 -1.20887 0.90169 1.03195 3.11443 -1.05820 -1.08023 1.00225 3.11280 0.00104 3.13912 -3.13777 0.00030 -3.13907 -0.00148 -0.00097 3.13662 -0.00139 3.14081 -3.13913 0.00308 0.00422 -3.13735 3.14153 -0.00004 0.00119 -3.14105 -3.14064 0.00031 3.14107 1.03568 -1.03694 0.00021 -2.10517 2.10539 -0.00297 3.13796 -3.14075 0.00018 -1.05033 1.04708 3.13985 2.08721 -2.09857 -0.00580 -0.00787 3.11561 3.13370 -0.02601 0.00746 -3.11611 -3.13347 0.02615 0.44884 2.55744 -1.63864 -2.71120 -0.60260 1.48450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000074 0.005009 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.067554e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 2 4 6 7 3 8 5 9 5 15 12 16 17 18 19 20 21 10 13 11 22 11 23 14 24 25 26 27 28 29 30 31 32 1.5438 1.532 1.5583 1.5582 1.4281 1.4158 1.4827 1.4107 1.3694 1.095 1.507 1.1064 1.1042 1.1049 1.1064 1.1048 1.1042 1.4237 1.5214 1.4172 1.0972 1.4188 1.0984 1.5201 1.1033 1.1076 1.1076 1.1055 1.1056 1.104 1.1046 1.1049 1.1078 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 6 1 1 3 2 2 5 1 1 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 2 2 10 3 3 11 8 8 11 9 9 10 5 5 5 24 24 25 8 8 8 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 7 6 7 7 3 8 8 5 9 9 5 15 15 4 12 12 16 17 18 17 18 18 19 20 21 20 21 21 10 13 13 11 22 22 11 23 23 10 14 14 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.4089 112.7271 112.7748 109.8212 109.782 109.9961 108.7921 131.299 119.9087 109.1599 121.6877 129.1519 112.4067 121.7892 125.8041 108.2324 123.7608 128.0067 110.1548 110.8765 111.2753 108.2211 107.6589 108.5417 110.1437 111.2855 110.878 107.6538 108.2186 108.5486 117.4999 123.5361 118.9637 119.2002 120.7291 120.0707 123.065 118.3354 118.5996 118.6371 120.9343 120.42 111.5665 111.1014 111.0891 108.0459 108.0434 106.7998 111.8266 111.8079 110.7311 107.1442 107.5525 107.5534 111.4259 111.5294 111.1625 108.0156 107.2854 107.2093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 6 6 7 7 2 2 6 6 7 7 2 2 2 4 4 4 7 7 7 2 2 2 4 4 4 6 6 6 1 1 8 8 1 1 3 3 2 2 9 9 2 2 5 5 1 1 15 15 3 3 3 4 4 4 2 2 13 13 2 2 2 10 10 10 3 3 22 22 8 8 23 23 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 8 8 8 8 5 5 5 5 9 9 9 9 5 5 5 5 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 3 8 3 8 3 8 5 15 5 15 5 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 9 5 9 10 13 10 13 4 12 4 12 11 22 11 22 3 12 3 12 24 25 26 24 25 26 11 23 11 23 27 28 29 27 28 29 10 14 10 14 9 14 9 14 30 31 32 30 31 -0.0032 179.8214 117.3559 -62.8195 -117.3376 62.4869 -0.0531 179.9734 -119.5046 60.522 119.4361 -60.5374 -171.461 -51.6944 69.2188 -59.1929 60.5737 -178.513 61.7376 -178.4958 -57.5826 171.3817 -69.3054 51.6245 59.1103 178.4232 -60.6469 -61.8437 57.4693 178.3992 0.0531 179.8343 -179.7948 -0.0136 -179.84 -0.0634 -0.0316 179.7449 -0.0875 179.9575 -179.8474 0.1977 0.2618 -179.7574 179.9953 -0.0239 0.0872 -179.9603 -179.9406 0.0119 179.9682 59.3333 -59.4085 0.0226 -120.6124 120.6458 -0.1781 179.7866 -179.9652 -0.0006 -60.1583 59.9922 179.9113 119.6151 -120.2343 -0.3152 -0.4541 178.4856 179.565 -1.4953 0.425 -178.5203 -179.5395 1.5152 25.5846 146.3794 -94.0316 -155.4946 -34.6998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511165 0.000000 2.385322 1.404751 0.000000 1.521366 2.329581 2.266156 0.000000 2.392772 2.334235 1.460598 1.344254 0.000000 1.532388 2.531394 3.471837 2.498839 3.451929 0.000000 1.532493 2.531477 3.471758 2.498734 3.451877 2.528700 0.000000 2.618373 1.386790 2.430561 3.700852 3.653177 3.262862 3.262096 0.000000 3.703828 2.426926 1.386365 3.621155 2.581541 4.692778 4.692308 2.830541 0.000000 3.844922 2.389087 2.773911 4.646061 4.215417 4.530240 4.529147 1.395962 2.434812 0.000000 4.264258 2.769841 2.390668 4.614545 3.801824 5.114823 5.113958 2.432857 1.397203 1.403657 0.000000 3.839828 3.753313 2.597557 2.544649 1.482077 4.791858 4.791596 4.993784 3.185759 5.313913 4.571804 0.000000 3.145253 2.523086 3.812193 4.551027 4.847894 3.367535 3.365793 1.489192 4.319361 2.487655 3.786494 6.276101 0.000000 5.755681 4.262608 3.761196 6.023677 5.076289 6.569477 6.568722 3.792576 2.499042 2.503577 1.492866 5.576378 4.988959 0.000000 2.297942 3.378341 3.311827 1.082564 2.145430 2.926676 2.926479 4.725373 4.630640 5.721777 5.683035 2.879751 5.439924 7.072219 0.000000 2.178254 3.469111 4.252706 2.714081 3.885069 1.097010 2.838445 4.317545 5.553357 5.597047 6.113378 5.072425 4.357961 7.576131 2.712911 0.000000 2.191741 2.715229 3.403444 2.806394 3.449453 1.096753 3.491820 3.396192 4.473934 4.457261 4.906129 4.662743 3.704652 6.279320 3.298290 1.768495 0.000000 2.194331 2.936464 4.131781 3.466763 4.372515 1.092998 2.749046 3.220652 5.233925 4.538274 5.388300 5.776042 2.839156 6.807247 3.926032 1.754649 1.767448 0.000000 2.178336 3.469169 4.252680 2.714073 3.885111 2.838404 1.096955 4.316874 5.552968 5.596063 6.112603 5.072278 4.356417 7.575433 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0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543795 0.000000 2.417291 1.428127 0.000000 1.531990 2.380329 2.311740 0.000000 2.412826 2.372285 1.482661 1.369432 0.000000 1.558251 2.582680 3.531287 2.528654 3.499788 0.000000 1.558241 2.583387 3.531713 2.528038 3.498704 2.552820 0.000000 2.696853 1.415829 2.461812 3.783741 3.711254 3.359815 3.358419 0.000000 3.767721 2.479149 1.410700 3.685703 2.613337 4.785690 4.784452 2.875237 0.000000 3.928178 2.427576 2.785435 4.721473 4.252664 4.643876 4.641806 1.423732 2.438997 0.000000 4.372509 2.852358 2.439089 4.716107 3.863647 5.251241 5.251465 2.498841 1.417179 1.418806 0.000000 3.883483 3.814104 2.636785 2.586078 1.506979 4.861002 4.859376 5.067989 3.214748 5.354522 4.624338 0.000000 3.277031 2.588308 3.884854 4.685264 4.955025 3.514329 3.508838 1.521412 4.395194 2.537633 3.868191 6.400387 0.000000 5.890770 4.372005 3.841942 6.151787 5.166180 6.727765 6.739877 3.880962 2.556167 2.551048 1.520117 5.651002 5.082467 0.000000 2.305083 3.435348 3.375368 1.094989 2.197458 2.937222 2.936549 4.814754 4.713408 5.808345 5.798776 2.953157 5.578506 7.215632 0.000000 2.200067 3.530187 4.340809 2.769298 3.971649 1.106386 2.809803 4.411562 5.673349 5.714817 6.266671 5.188628 4.485123 7.754239 2.744935 0.000000 2.207663 2.786392 3.460414 2.790600 3.461068 1.104221 3.521698 3.535984 4.575281 4.612613 5.068821 4.684745 3.900412 6.462202 3.253321 1.790923 0.000000 2.213204 2.928872 4.142113 3.499629 4.398702 1.104863 2.792466 3.246245 5.270248 4.588257 5.459896 5.827939 2.923185 6.898920 3.960475 1.785062 1.793305 0.000000 2.199914 3.530506 4.340419 2.767690 3.969537 2.810515 1.106387 4.410668 5.671547 5.713074 6.266451 5.185688 4.481507 7.764549 2.743015 2.613934 3.828630 3.150675 0.000000 2.213297 2.930554 4.143522 3.499204 4.398379 2.791705 1.104828 3.246180 5.270436 4.587710 5.461658 5.827091 2.917677 6.912469 3.959538 3.148134 3.807692 2.575606 1.784975 0.000000 2.207672 2.786847 3.460933 2.790452 3.459701 3.521691 1.104219 3.532483 4.572600 4.607816 5.068320 4.682594 3.890473 6.482889 3.253507 3.828549 4.380658 3.807784 1.790893 1.793353 0.000000 4.599163 3.473514 2.185349 4.196141 2.914803 5.626161 5.623271 3.972417 1.097206 3.438492 2.184151 2.964376 5.492333 2.771282 5.112008 6.429938 5.336709 6.219363 6.426403 6.217993 5.331247 0.000000 4.848380 3.419667 3.883831 5.767282 5.349682 5.428517 5.424116 2.172102 3.429350 1.098414 2.170605 6.441346 2.706458 2.736474 6.843981 6.514059 5.409262 5.187673 6.510474 5.184632 5.400286 4.340651 0.000000 4.246542 4.535114 3.548283 2.756289 2.170419 5.100842 5.098863 5.880604 4.289909 6.323776 5.687686 1.103343 7.104864 6.751335 2.687899 5.194642 4.978556 6.144989 5.191164 6.143547 4.976140 4.064778 7.419958 0.000000 4.479158 4.221031 2.956174 3.305191 2.167827 5.242593 5.657494 5.356274 3.221146 5.468364 4.596263 1.107563 6.743811 5.454827 3.717588 5.641175 4.834946 6.195369 6.036365 6.553911 5.580658 2.776911 6.519455 1.789182 0.000000 4.478663 4.220647 2.956468 3.305216 2.167673 5.658430 5.240299 5.354618 3.219831 5.466136 4.595832 1.107562 6.740544 5.464714 3.717876 6.038613 5.582274 6.553835 5.637622 6.193813 4.832003 2.773550 6.515741 1.789153 1.778339 0.000000 3.286019 2.934265 4.272796 4.735739 5.175534 3.690651 3.004761 2.188061 4.928394 3.277616 4.531125 6.641493 1.105533 5.778913 5.528381 4.495615 4.343546 3.080267 3.939113 2.204340 3.312935 6.006300 3.475313 7.258122 7.145646 6.916892 0.000000 3.282982 2.932946 4.274132 4.735229 5.177200 3.007760 3.679322 2.187842 4.932274 3.281081 4.534030 6.644497 1.105552 5.773000 5.527473 3.939559 3.324024 2.204992 4.486285 3.065488 4.329545 6.011869 3.481216 7.260775 6.924350 7.145431 1.779049 0.000000 4.353931 3.486512 4.634214 5.714514 5.848742 4.559647 4.555678 2.173174 4.863079 2.610386 4.029144 7.236656 1.104014 4.981588 6.644799 5.542419 4.841297 3.904937 5.539874 3.901504 4.833324 5.937062 2.308005 8.017574 7.507183 7.504120 1.782475 1.782502 0.000000 6.349241 4.902467 4.097051 6.372284 5.236848 7.317461 7.178610 4.655639 2.704441 3.438589 2.181194 5.443358 5.961347 1.104584 7.384379 8.283343 7.053541 7.613958 8.157339 7.481013 6.803547 2.495848 3.753453 6.539773 5.219628 5.083385 6.567154 6.677442 5.950507 0.000000 6.418484 4.882499 4.581866 6.851998 5.969578 7.273857 7.082784 4.136199 3.414585 2.734289 2.182763 6.558681 5.110367 1.104947 7.932425 8.324844 7.113784 7.307806 8.154109 7.117629 6.773718 3.740139 2.525340 7.650171 6.461906 6.311567 5.741175 5.908949 4.806169 1.787725 0.000000 6.363142 4.868787 4.360879 6.625236 5.645480 6.989845 7.370193 4.349275 3.120324 3.049656 2.180341 6.087581 5.475566 1.107807 7.675716 8.031908 6.567076 7.141895 8.372390 7.519390 7.244717 3.263081 3.115768 7.175308 5.710663 6.034106 6.313282 6.008347 5.316194 1.781719 1.781139 0.000000 0.8976379 0.6331970 0.4074190 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= 174 174 174 174 174 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 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= 7260 NPrTT= 36394 LenC2= 6892 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.188451526280 -543.313300553182 -0.124849026902 -543.517798337291 -0.204497784109 -543.513205371522 0.004592965769 -543.523149302903 -0.009943931381 -543.523472131381 -0.000322828478 -543.523479818058 -0.000007686677 -543.523482424222 -0.000002606165 -543.523566860858 -0.000084436635 -543.523567076314 -0.000000215456 -543.523567078149 -0.000000001835 -543.523567165734 -0.000000087585 -543.523567172893 -0.000000007159 -543.523567172985 -0.000000000092 -543.523567172997 -0.000000000013 -543.523567173006 -0.000000000009 -543.523567173 16 5.415309603969e+02 -3.040221458678e+03 1.065633799775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 983040000 MDV= 861612671 LenX= 861612671 LenY= 861581254 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32762602e-01 4.83059876e-02 -1.74965802e-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 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 1 1 0.003299020 -0.008291262 0.000209651 0.006158455 0.003910254 0.000159210 0.002099735 -0.002950717 -0.000832994 0.020327263 0.006781209 -0.000009327 -0.010459877 -0.006361041 0.000126356 0.006031836 0.002703404 -0.007845945 0.005980596 0.002801268 0.007818386 -0.000880768 0.010504602 -0.000754108 -0.002757959 -0.007089995 -0.000134254 -0.007257315 -0.006128646 -0.000158401 -0.011328033 -0.000360899 0.002323315 0.004779077 -0.005409374 -0.000058537 -0.006133160 0.012644543 0.000082652 -0.007178837 -0.001649142 0.003309697 0.009568084 0.000010087 -0.000015623 0.006282334 -0.001562686 0.000219814 -0.002638703 -0.003226107 -0.003252161 -0.001946653 0.007355885 0.001250749 0.006319928 -0.001557389 -0.000197732 -0.001920703 0.007264455 -0.001253275 -0.002625022 -0.003228378 0.003220721 -0.003421889 -0.006593862 0.000447767 -0.003742617 0.004382880 0.000439153 0.005022086 -0.002732335 0.000003340 -0.005166016 -0.004295076 -0.004736842 -0.005194013 -0.004293391 0.004780721 0.007957027 0.003614897 0.003679744 0.007976323 0.003554932 -0.003644054 -0.005309134 0.002351298 0.000003845 -0.001988178 -0.005956999 0.000168663 -0.005233146 0.004478543 0.000843835 -0.006619740 -0.000670957 -0.006194366 0.020327263 0.005267928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.533753427878 -543.533876373030 -0.000122945152 -543.533874268502 0.000002104528 -543.533877594907 -0.000003326405 -543.533935978742 -0.000058383835 -543.533936207232 -0.000000228489 -543.533936141812 0.000000065419 -543.533936240167 -0.000000098354 -543.533936243871 -0.000000003704 -543.533936244055 -0.000000000184 -543.533936244095 -0.000000000040 -543.533936244087 0.000000000008 -543.533936244 12 5.405427853341e+02 -3.008714976403e+03 1.050465232187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 983040000 MDV= 861612671 LenX= 861612671 LenY= 861581254 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= 15576 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 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 -9.915560 -9.905113 -9.902953 -9.902143 -9.895454 -9.892027 -9.888014 -9.887749 -9.886484 -9.885922 -9.885618 -9.884263 -9.882738 -9.882689 -0.792555 -0.744449 -0.709018 -0.686929 -0.659865 -0.625169 -0.612962 -0.612207 -0.596419 -0.541245 -0.517146 -0.487926 -0.465910 -0.425859 -0.408206 -0.396137 -0.380290 -0.375039 -0.369204 -0.364030 -0.363216 -0.360800 -0.358412 -0.355821 -0.340293 -0.331021 -0.327590 -0.316019 -0.307476 -0.303841 -0.287472 -0.284504 -0.276019 -0.266404 -0.236297 -0.198456 -0.178598 -0.044259 -0.021669 0.022718 0.077767 0.092046 0.100931 0.107427 0.111342 0.118465 0.125885 0.137933 0.140139 0.141443 0.144437 0.151331 0.152262 0.159214 0.162290 0.164954 0.173323 0.178655 0.181829 0.183006 0.188280 0.193911 0.209923 0.211251 0.214193 0.232350 0.233420 0.246634 0.256672 0.261734 0.263300 0.265584 0.269395 0.285155 0.293752 0.298287 0.322070 0.323253 0.331124 0.334025 0.356763 0.361376 0.364074 0.372612 0.380282 0.387341 0.398107 0.404726 0.408112 0.424924 0.430596 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17436 0.81388 0.72489 0.54878 0.85737 0.86963 0.85293 0.01654 0.00434 0.01907 1.17437 0.81367 0.74725 0.48331 0.89150 0.91689 0.77981 -0.09613 -0.07185 0.21310 1.17438 0.81373 0.75314 0.48141 0.92414 0.90964 0.76918 -0.08085 -0.16152 0.22647 1.17443 0.81396 0.74700 0.57091 0.93370 0.88420 0.76805 0.21575 0.10580 0.25616 1.17442 0.81389 0.75699 0.37691 0.91028 0.90227 0.76219 -0.06650 -0.12096 0.21989 1.17427 0.81427 0.72453 0.71268 0.90974 0.90837 0.87837 0.22000 0.21221 0.17377 1.17427 0.81427 0.72449 0.71284 0.90938 0.90831 0.87886 0.21940 0.21206 0.17455 1.17439 0.81383 0.75157 0.42659 0.92037 0.89805 0.76257 -0.16332 -0.11196 0.20925 1.17433 0.81393 0.74398 0.58649 0.91684 0.92868 0.78480 0.17107 0.22847 0.27124 1.17437 0.81396 0.74765 0.57398 0.91525 0.91801 0.78380 0.21129 0.21493 0.27327 1.17442 0.81401 0.75696 0.38313 0.89899 0.91781 0.75601 -0.14635 -0.26415 0.20489 1.17418 0.81431 0.72220 0.72272 0.93426 0.87843 0.92260 0.26424 0.16299 0.22151 1.17419 0.81426 0.72146 0.73502 0.93412 0.87491 0.92232 0.27035 0.17365 0.22375 1.17420 0.81431 0.72304 0.73235 0.87785 0.92959 0.92267 0.16650 0.25070 0.23543 0.51587 0.23174 0.51115 0.27705 0.51005 0.25394 0.51327 0.27021 0.51116 0.27708 0.51330 0.26984 0.51003 0.25383 0.51663 0.23971 0.51723 0.25520 0.51061 0.25696 0.50727 0.26403 0.50727 0.26397 0.51027 0.25831 0.51029 0.25871 0.51238 0.25822 0.51093 0.26741 0.51033 0.26710 0.50762 0.26014 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 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 H H 0.118221 0.148086 0.190291 -0.469960 0.270618 -0.728201 -0.728443 0.318660 -0.619823 -0.626511 0.504280 -0.817455 -0.844029 -0.826629 0.252385 0.211806 0.236011 0.216525 0.211759 0.216862 0.236135 0.243660 0.227576 0.232428 0.228701 0.228765 0.231416 0.230999 0.229404 0.221658 0.222565 0.232240 0.00000 1.10448275e-01 4.45705813e-02 -2.39666349e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2807 0.1133 -0.0609 0.3088 -78.5294 -78.3601 -88.8357 0.2807 0.1864 0.0274 3.3790 3.5483 -6.9273 0.2807 0.1864 0.0274 -11.2821 -12.7875 -1.5020 -5.9311 -4.5894 -0.7949 -1.0402 -2.2587 0.5454 -0.2497 -2097.4494 -1514.8020 -288.6581 -45.8072 1.4730 -33.7296 -1.4725 4.3677 0.4168 -606.6578 -431.9747 -313.4205 1.6628 -2.6573 -1.7848 0 -543.5339362 5.389E-9 1.21E-4 2.5122002,2.6380617,-5.150262,0.2086673,0.1385886,0.0203864 C01 [X(C14H18)] 0.1104483 0.0445706 -0.0239666 @ -0.000233795 -0.000548659 -0.000005061 0.000385797 0.000324266 -0.000025938 -0.000030020 0.000003119 0.000051790 -0.000081124 0.000029233 0.000011701 -0.000117592 0.000007892 -0.000023262 0.000058125 0.000302136 -0.000202178 0.000067100 0.000296913 0.000201757 0.000265442 -0.000253780 0.000006132 0.000034553 -0.000116837 -0.000056253 -0.000132345 -0.000014839 0.000038640 -0.000129560 0.000032579 -0.000072362 0.000018952 -0.000061317 0.000003136 0.000019452 0.000000629 0.000003668 -0.000002464 -0.000023673 0.000131344 -0.000054353 0.000054422 0.000002703 -0.000107052 -0.000009767 0.000057098 0.000007396 0.000056774 0.000098361 0.000021465 -0.000125446 -0.000033471 -0.000103989 -0.000012116 -0.000052050 0.000016097 -0.000110486 0.000033185 0.000006201 0.000058697 -0.000097858 0.000031485 0.000119396 0.000002066 0.000066325 -0.000112364 -0.000011697 -0.000130442 0.000051237 0.000002373 0.000061962 0.000013534 0.000075059 0.000063073 0.000008676 -0.000072096 -0.000055858 0.000051069 -0.000033750 -0.000062540 0.000054025 0.000046172 0.000207263 -0.000049316 -0.000007756 -0.000090633 0.000142510 -0.000035720 -0.000008594 -0.000131926 -0.000088154 0.000009671 -0.000036581 0.000052424 168.14979999999997 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000226398 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13483.inp" -scrdir="/scratch/" chk=000226398-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 000226398 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000730 0.000149 0.161629 0.030594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.186083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.1730583331 176 408 176 51 51 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 0 168.14979999999997 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543795 0.000000 2.417290 1.428127 0.000000 1.531989 2.380329 2.311739 0.000000 2.412826 2.372285 1.482661 1.369432 0.000000 1.558251 2.582679 3.531286 2.528653 3.499788 0.000000 1.558241 2.583386 3.531712 2.528037 3.498704 2.552821 0.000000 2.696854 1.415829 2.461811 3.783741 3.711254 3.359815 3.358419 0.000000 3.767720 2.479149 1.410700 3.685702 2.613336 4.785689 4.784451 2.875237 0.000000 3.928178 2.427576 2.785435 4.721472 4.252664 4.643875 4.641806 1.423731 2.438997 0.000000 4.372509 2.852358 2.439089 4.716107 3.863647 5.251240 5.251465 2.498841 1.417180 1.418807 0.000000 3.883482 3.814104 2.636785 2.586078 1.506978 4.861002 4.859376 5.067989 3.214748 5.354522 4.624338 0.000000 3.277031 2.588308 3.884853 4.685263 4.955025 3.514329 3.508837 1.521412 4.395193 2.537632 3.868190 6.400386 0.000000 5.890770 4.372006 3.841942 6.151787 5.166180 6.727765 6.739877 3.880962 2.556167 2.551049 1.520117 5.651001 5.082467 0.000000 2.305083 3.435348 3.375367 1.094989 2.197458 2.937222 2.936549 4.814754 4.713408 5.808345 5.798777 2.953157 5.578505 7.215632 0.000000 2.200066 3.530186 4.340807 2.769297 3.971649 1.106386 2.809803 4.411562 5.673348 5.714816 6.266670 5.188627 4.485122 7.754238 2.744934 0.000000 2.207663 2.786392 3.460413 2.790599 3.461068 1.104221 3.521699 3.535984 4.575280 4.612612 5.068821 4.684745 3.900412 6.462202 3.253321 1.790923 0.000000 2.213205 2.928872 4.142113 3.499629 4.398703 1.104863 2.792466 3.246245 5.270248 4.588257 5.459897 5.827939 2.923185 6.898920 3.960475 1.785062 1.793306 0.000000 2.199914 3.530505 4.340418 2.767689 3.969537 2.810515 1.106386 4.410668 5.671546 5.713074 6.266451 5.185687 4.481506 7.764549 2.743015 2.613934 3.828629 3.150675 0.000000 2.213297 2.930554 4.143522 3.499203 4.398379 2.791704 1.104828 3.246180 5.270435 4.587709 5.461658 5.827091 2.917677 6.912468 3.959538 3.148134 3.807692 2.575605 1.784975 0.000000 2.207672 2.786847 3.460933 2.790452 3.459701 3.521691 1.104219 3.532483 4.572599 4.607816 5.068320 4.682593 3.890472 6.482889 3.253507 3.828550 4.380658 3.807785 1.790893 1.793353 0.000000 4.599163 3.473514 2.185350 4.196142 2.914803 5.626161 5.623272 3.972417 1.097207 3.438493 2.184152 2.964376 5.492334 2.771281 5.112009 6.429938 5.336709 6.219364 6.426403 6.217994 5.331247 0.000000 4.848381 3.419668 3.883831 5.767282 5.349682 5.428517 5.424116 2.172102 3.429350 1.098414 2.170605 6.441346 2.706459 2.736475 6.843981 6.514059 5.409262 5.187674 6.510474 5.184632 5.400286 4.340651 0.000000 4.246542 4.535114 3.548283 2.756290 2.170419 5.100842 5.098863 5.880604 4.289908 6.323776 5.687686 1.103344 7.104864 6.751335 2.687900 5.194642 4.978556 6.144990 5.191164 6.143547 4.976141 4.064778 7.419959 0.000000 4.479157 4.221030 2.956174 3.305191 2.167827 5.242593 5.657494 5.356274 3.221145 5.468364 4.596263 1.107562 6.743810 5.454827 3.717588 5.641174 4.834946 6.195369 6.036364 6.553910 5.580658 2.776911 6.519455 1.789182 0.000000 4.478662 4.220646 2.956468 3.305217 2.167673 5.658430 5.240299 5.354618 3.219830 5.466136 4.595832 1.107562 6.740543 5.464714 3.717877 6.038612 5.582274 6.553835 5.637622 6.193812 4.832002 2.773549 6.515741 1.789154 1.778339 0.000000 3.286020 2.934265 4.272796 4.735739 5.175534 3.690651 3.004761 2.188061 4.928393 3.277616 4.531125 6.641492 1.105533 5.778913 5.528382 4.495615 4.343546 3.080267 3.939112 2.204339 3.312935 6.006301 3.475313 7.258122 7.145646 6.916892 0.000000 3.282982 2.932946 4.274131 4.735229 5.177200 3.007759 3.679322 2.187842 4.932273 3.281081 4.534030 6.644496 1.105552 5.773001 5.527473 3.939559 3.324024 2.204992 4.486285 3.065488 4.329545 6.011869 3.481216 7.260776 6.924349 7.145431 1.779049 0.000000 4.353932 3.486513 4.634215 5.714514 5.848742 4.559647 4.555679 2.173174 4.863079 2.610386 4.029144 7.236656 1.104015 4.981589 6.644799 5.542419 4.841297 3.904937 5.539874 3.901503 4.833324 5.937063 2.308005 8.017575 7.507183 7.504120 1.782476 1.782502 0.000000 6.349241 4.902467 4.097052 6.372284 5.236848 7.317460 7.178610 4.655639 2.704441 3.438590 2.181194 5.443357 5.961347 1.104584 7.384379 8.283343 7.053541 7.613959 8.157339 7.481013 6.803546 2.495848 3.753454 6.539773 5.219627 5.083384 6.567154 6.677442 5.950507 0.000000 6.418484 4.882500 4.581867 6.851998 5.969579 7.273857 7.082784 4.136199 3.414586 2.734290 2.182763 6.558681 5.110367 1.104948 7.932425 8.324844 7.113784 7.307806 8.154109 7.117629 6.773718 3.740140 2.525340 7.650172 6.461907 6.311567 5.741175 5.908949 4.806170 1.787726 0.000000 6.363142 4.868787 4.360879 6.625235 5.645479 6.989844 7.370193 4.349275 3.120323 3.049657 2.180341 6.087580 5.475566 1.107807 7.675716 8.031907 6.567076 7.141895 8.372390 7.519389 7.244717 3.263080 3.115768 7.175307 5.710663 6.034105 6.313282 6.008347 5.316195 1.781719 1.781140 0.000000 C14H18 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 0 168.14979999999997 AuxInfo=1/0/N:14,13,12,6,7,10,9,4,11,8,5,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32CC3C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s1;s1;s2;s3;s8;s9s10;s5;s8;s11;s4;s6;s6;s6;s7;s7;s7;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8976380 0.6331971 0.4074190 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= 7260 NPrTT= 36394 LenC2= 6892 LenP2D= 23388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.65D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.226854543469 -543.340787087786 -0.113932544317 -543.529319639602 -0.188532551816 -543.523775334083 0.005544305519 -543.533585502831 -0.009810168749 -543.533960881981 -0.000375379150 -543.533968660751 -0.000007778770 -543.533970850424 -0.000002189674 -543.533927725104 0.000043125321 -543.533927702891 0.000000022213 -543.533927888511 -0.000000185620 -543.533927936653 -0.000000048142 -543.533927939476 -0.000000002823 -543.533927939530 -0.000000000054 -543.533927939547 -0.000000000017 -543.533927939553 -0.000000000005 -543.533927940 16 5.405429046064e+02 -3.008715366497e+03 1.050465475618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095534. 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= 15576 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= 6.44D-15 1.01D-09 XBig12= 4.06D+02 1.15D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.44D-15 1.01D-09 XBig12= 1.08D+02 1.76D+00. 96 vectors produced by pass 2 Test12= 6.44D-15 1.01D-09 XBig12= 3.57D-01 5.37D-02. 96 vectors produced by pass 3 Test12= 6.44D-15 1.01D-09 XBig12= 9.30D-05 8.03D-04. 49 vectors produced by pass 4 Test12= 6.44D-15 1.01D-09 XBig12= 9.33D-09 8.05D-06. 5 vectors produced by pass 5 Test12= 6.44D-15 1.01D-09 XBig12= 4.81D-13 5.60D-08. 2 vectors produced by pass 6 Test12= 6.44D-15 1.01D-09 XBig12= 7.70D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.506 -1.908 165.370 -0.366 0.080 92.977 367.620 -6.333 300.305 -0.262 0.109 148.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808.100S Tue Jan 9 07:20:55 2018 -9.91556 -9.90510 -9.90294 -9.90215 -9.89545 -9.89202 -9.88802 -9.88774 -9.88648 -9.88591 -9.88562 -9.88426 -9.88274 -9.88269 -0.79255 -0.74444 -0.70902 -0.68693 -0.65987 -0.62517 -0.61296 -0.61220 -0.59642 -0.54124 -0.51715 -0.48792 -0.46590 -0.42586 -0.40820 -0.39614 -0.38029 -0.37504 -0.36920 -0.36403 -0.36321 -0.36080 -0.35842 -0.35582 -0.34029 -0.33102 -0.32759 -0.31602 -0.30747 -0.30384 -0.28746 -0.28450 -0.27602 -0.26640 -0.23630 -0.19846 -0.17859 -0.04426 -0.02167 0.02272 0.07778 0.09205 0.10095 0.10743 0.11135 0.11845 0.12589 0.13794 0.14015 0.14144 0.14444 0.15134 0.15228 0.15922 0.16229 0.16496 0.17333 0.17866 0.18183 0.18301 0.18829 0.19392 0.20992 0.21128 0.21419 0.23236 0.23343 0.24663 0.25668 0.26176 0.26333 0.26559 0.26941 0.28514 0.29374 0.29830 0.32209 0.32330 0.33112 0.33404 0.35683 0.36137 0.36412 0.37261 0.38028 0.38736 0.39811 0.40475 0.40814 0.42494 0.43058 0.43835 0.44049 0.44964 0.45991 0.46758 0.47794 0.48711 0.49601 0.50719 0.52666 0.54231 0.55140 0.56930 0.60055 0.60659 0.62540 0.65033 0.65218 0.66542 0.69385 0.71870 0.76746 0.77136 0.80411 0.84381 0.87964 0.89891 0.91183 0.92825 0.93478 0.96331 1.00350 1.01051 1.03683 1.05542 1.05885 1.07734 1.08350 1.08750 1.09020 1.11041 1.11546 1.12312 1.13411 1.15220 1.19585 1.21290 1.24955 1.25258 1.26737 1.28073 1.29091 1.29678 1.32294 1.33307 1.42817 1.47482 22.33280 22.51840 22.58800 22.59321 22.63380 22.63792 22.63892 22.65080 22.65837 22.70602 22.73805 22.75697 22.78865 22.84851 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 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 H H 0.117782 0.148416 0.190594 -0.469738 0.270551 -0.728141 -0.728388 0.318436 -0.619797 -0.626825 0.504332 -0.817467 -0.844034 -0.826661 0.252382 0.211807 0.236018 0.216524 0.211760 0.216862 0.236144 0.243621 0.227649 0.232456 0.228727 0.228792 0.231392 0.230973 0.229390 0.221651 0.222567 0.232225 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 C C C C C C C C C C C C C C 0.117782 0.148416 0.190594 -0.217356 0.270551 -0.063791 -0.063622 0.318436 -0.376176 -0.399176 0.504332 -0.127492 -0.152279 -0.150219 0.00000 1.13557902e-01 -3.57296980e-02 2.39826512e-02 1.94505747e+02 -1.90835146e+00 1.65370115e+02 -3.65812032e-01 7.95572043e-02 9.29773061e+01 -4.8028 -0.0008 -0.0007 0.0002 1.9874 11.2702 38.1463 51.4360 89.0899 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 37.4265 51.3885 89.0378 120.6667 145.8144 170.7211 191.0574 201.5142 211.0732 248.2390 254.5289 256.5485 277.5877 294.4739 355.1764 374.2474 392.2968 462.6498 506.9129 517.6534 543.6847 571.9161 584.5362 593.0870 628.3923 672.3557 776.3371 828.8882 865.1249 872.7102 896.0857 905.2959 935.3307 944.1924 960.0812 989.6072 1004.0471 1008.4806 1021.3455 1038.5877 1045.3291 1048.0826 1078.3699 1138.1887 1146.8287 1156.2342 1195.8071 1245.5118 1259.7043 1278.1344 1347.1801 1371.5174 1381.7630 1385.3501 1395.5373 1396.2062 1398.2268 1428.6022 1453.4342 1460.2875 1462.2705 1465.2341 1472.1858 1473.3089 1474.3467 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