Gaussian 09 GINC-KIMIK2109 CBGUSER 000144248 EM64L-G09RevD.01 19-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 148.1171 0 1 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1303.inp" -scrdir="/scratch/" chk=000144248.chk nprocshared=8 mem=21GB #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 000144248 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 16 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 15.9949146 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 3 30 3 4 5 9 6 10 7 13 14 11 15 16 8 17 18 8 19 20 21 22 23 24 25 12 26 12 27 28 29 1.4338 0.9706 1.5699 1.5529 1.5531 1.5532 1.5448 1.5142 1.5248 1.098 1.0978 1.5348 1.0966 1.0975 1.5258 1.0978 1.0985 1.5206 1.0962 1.0958 1.0964 1.0961 1.094 1.0959 1.0961 1.3405 1.0871 1.4989 1.0962 1.0965 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 13 2 2 2 11 11 15 3 3 3 8 8 17 4 4 4 8 8 19 6 6 6 7 7 21 2 2 2 23 23 24 3 3 12 5 5 5 12 12 27 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 4 5 9 5 9 9 2 6 10 6 10 10 7 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 12 26 26 12 27 28 27 28 28 11 29 29 109.1372 110.9015 108.8104 111.9086 110.3714 106.1861 108.626 109.2898 106.4381 108.5444 112.6129 112.3082 107.4062 114.2967 109.9142 109.7683 108.0457 108.6947 105.7576 112.8759 110.2716 110.56 108.1264 108.958 105.7715 112.9457 110.714 109.9015 108.7064 107.7181 106.6137 111.1976 109.3748 110.3225 109.42 109.9528 106.4532 111.2861 109.2727 110.4287 109.3493 109.9922 106.382 112.6004 111.4186 110.8084 106.9646 107.5607 107.2237 123.3125 117.8881 118.7903 113.8195 108.839 109.7358 109.2321 108.4199 106.5416 123.5677 119.0619 117.3702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 30 30 30 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 10 10 10 1 1 2 2 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 26 26 5 5 27 27 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 2 6 10 1 6 10 1 6 10 1 6 10 7 13 14 7 13 14 7 13 14 11 15 16 11 15 16 11 15 16 23 24 25 23 24 25 23 24 25 8 17 18 8 17 18 8 17 18 12 26 12 26 12 26 8 19 20 8 19 20 8 19 20 12 27 28 12 27 28 12 27 28 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 29 11 29 10 29 10 29 10 29 -53.6364 68.2338 -176.429 71.0773 -46.9934 -168.4042 -167.3397 74.5897 -46.8211 -47.2955 -165.3662 73.223 49.4914 -72.1797 171.8995 -71.1715 167.1574 51.2366 171.2772 49.606 -66.3148 57.5268 -63.5245 179.8605 179.4325 58.3813 -58.2337 -64.5309 174.4178 57.8028 -54.7633 65.4213 -175.2815 -175.9039 -55.7193 63.5779 65.3886 -174.4268 -55.1296 -68.4294 169.4003 51.8847 51.3062 -70.8641 171.6203 175.4667 53.2964 -64.2192 140.6924 -40.4189 19.7442 -161.3671 -104.6014 74.2874 -54.6374 -175.5956 67.6347 68.055 -52.9032 -169.6729 -177.6289 61.4129 -55.3568 -38.906 -160.9836 82.7846 83.3569 -38.7207 -154.9526 -162.1334 75.789 -40.4428 -55.7268 -176.5856 66.7301 67.5626 -53.2962 -169.9806 -177.2819 61.8593 -54.825 56.4391 177.253 -66.2692 177.3707 -61.8154 54.6624 -66.0468 54.767 171.2449 0.0944 -179.7628 -178.7848 1.358 9.3736 -170.767 131.2339 -48.9067 -113.0437 66.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5757 LenP2D= 20444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00270 0.00497 0.00503 0.00682 0.00928 0.01218 0.01386 0.01799 0.01929 0.02315 0.03186 0.03594 0.03605 0.04011 0.04297 0.04681 0.04690 0.04863 0.04921 0.05034 0.05380 0.05513 0.05535 0.05742 0.05824 0.06049 0.06611 0.07084 0.08067 0.08082 0.08242 0.08396 0.08571 0.08731 0.08784 0.09189 0.09518 0.10164 0.11463 0.12085 0.12663 0.13288 0.14779 0.15960 0.15998 0.16009 0.16205 0.16405 0.16748 0.17952 0.19056 0.21270 0.23405 0.25745 0.26519 0.27105 0.28070 0.28446 0.28964 0.29364 0.29534 0.30501 0.31619 0.33230 0.33835 0.33898 0.33939 0.33949 0.33960 0.34052 0.34083 0.34091 0.34107 0.34129 0.34194 0.34212 0.34259 0.34444 0.35174 0.35243 0.35356 0.53215 0.55861 RFO step: Lambda=-7.60623076D-07. 1 2 3 0.00112720 0.00000215 0.00000000 0.00000207 0.00000040 0.00000040 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 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.82230 1.87379 2.97948 2.95094 2.95069 2.93053 2.95299 2.86593 2.92178 2.10110 2.09464 2.92949 2.09030 2.09440 2.92115 2.09048 2.09105 2.91990 2.09245 2.09406 2.09156 2.10155 2.08416 2.08511 2.09214 2.56379 2.07401 2.86701 2.09513 2.09894 2.07696 1.88562 1.92937 1.88520 1.93140 1.92735 1.88211 1.90867 1.93590 1.88712 1.82319 1.96041 1.94390 1.90755 2.00687 1.89755 1.89182 1.89299 1.92239 1.84531 1.97433 1.91706 1.89710 1.89944 1.91400 1.85837 1.97585 1.90632 1.87784 1.90271 1.93293 1.86479 1.93111 1.91344 1.92497 1.92817 1.90606 1.85882 1.92998 1.91207 1.92889 1.93331 1.91131 1.84672 1.95419 1.93326 1.91906 1.86715 1.89360 1.89472 2.15872 2.00857 2.11557 1.96543 1.91680 1.92456 1.91887 1.89425 1.83964 2.15244 2.08468 2.04551 -1.18658 0.97014 3.00039 1.27985 -0.83423 -2.98058 -2.89289 1.27622 -0.87014 -0.80409 -2.91817 1.21866 0.87791 -1.24769 3.03749 -1.20728 2.95030 0.95231 2.99137 0.86577 -1.13223 1.04409 -1.08194 -3.10880 -3.12740 1.02976 -0.99710 -1.05900 3.09815 1.07129 -0.99525 1.08734 -3.10165 -3.10745 -1.02485 1.06934 1.07939 -3.12120 -1.02701 -1.22455 2.93513 0.91706 0.91729 -1.20621 3.05890 3.08396 0.96046 -1.05761 2.50803 -0.66076 0.41719 -2.75160 -1.75914 1.35526 -0.95730 -3.08822 1.15354 1.17077 -0.96015 -3.00158 -3.10060 1.05167 -0.98975 -0.69815 -2.84284 1.42049 1.43774 -0.70695 -2.72681 -2.81896 1.31954 -0.70032 -0.98166 -3.11736 1.13764 1.14387 -0.99183 -3.02001 -3.09240 1.05508 -0.97310 0.97588 3.09910 -1.15378 3.09814 -1.06182 0.96848 -1.14615 0.97707 3.00737 -0.06078 3.11749 3.10962 0.00470 0.19256 -2.98494 2.33610 -0.84141 -1.94324 1.16245 -0.00047 0.00011 0.00009 0.00003 -0.00008 -0.00003 0.00015 0.00006 0.00001 0.00005 0.00005 0.00008 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00002 0.00003 0.00004 -0.00001 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00174 0.00010 0.00036 0.00009 -0.00038 0.00018 0.00044 0.00011 0.00020 0.00007 0.00015 0.00043 0.00008 0.00011 0.00029 -0.00002 0.00017 0.00005 0.00018 0.00016 0.00014 0.00013 0.00008 0.00007 0.00019 0.00015 0.00012 0.00010 0.00025 0.00003 0.00017 0.00082 -0.00038 0.00034 -0.00019 0.00016 0.00011 -0.00004 0.00033 0.00052 0.00073 -0.00060 -0.00048 -0.00038 -0.00001 -0.00011 -0.00007 0.00016 -0.00010 0.00015 -0.00010 0.00025 -0.00022 -0.00013 0.00010 0.00011 -0.00011 -0.00006 -0.00018 0.00019 0.00001 0.00016 0.00017 -0.00028 -0.00001 -0.00012 0.00020 0.00004 0.00009 -0.00030 -0.00008 -0.00006 0.00012 0.00023 -0.00028 0.00009 -0.00007 0.00019 0.00015 -0.00007 0.00013 0.00025 -0.00038 -0.00024 0.00012 -0.00012 -0.00024 0.00053 -0.00003 0.00017 -0.00024 0.00007 -0.00236 -0.00254 -0.00238 -0.00120 -0.00169 -0.00039 -0.00102 -0.00151 -0.00021 -0.00097 -0.00145 -0.00016 0.00108 0.00096 0.00088 0.00080 0.00068 0.00060 0.00068 0.00057 0.00049 0.00032 0.00037 0.00022 0.00016 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0.00000 0.00018 -0.00006 0.00013 -0.00023 0.00007 -0.00546 -0.00575 -0.00534 -0.00124 -0.00162 -0.00065 -0.00069 -0.00107 -0.00010 -0.00069 -0.00107 -0.00010 0.00076 0.00095 0.00098 0.00027 0.00046 0.00049 -0.00024 -0.00005 -0.00002 -0.00002 -0.00017 -0.00027 -0.00003 -0.00019 -0.00029 0.00049 0.00033 0.00023 -0.00266 -0.00262 -0.00268 -0.00180 -0.00176 -0.00181 -0.00253 -0.00248 -0.00254 0.00136 0.00121 0.00125 0.00157 0.00143 0.00146 0.00042 0.00027 0.00030 0.00074 0.00129 0.00038 0.00093 0.00160 0.00215 0.00043 0.00055 0.00064 0.00004 0.00016 0.00025 0.00013 0.00025 0.00034 0.00012 0.00020 0.00026 0.00053 0.00061 0.00067 0.00059 0.00067 0.00073 -0.00042 -0.00050 -0.00047 -0.00073 -0.00081 -0.00078 -0.00007 -0.00015 -0.00012 -0.00067 -0.00075 -0.00057 -0.00091 -0.00099 -0.00081 -0.00081 -0.00090 -0.00071 -0.00072 0.00004 -0.00131 -0.00054 0.00031 -0.00044 0.00023 -0.00052 0.00027 -0.00048 2.82014 1.87392 2.98006 2.95105 2.95027 2.93052 2.95366 2.86619 2.92193 2.10118 2.09479 2.92986 2.09030 2.09453 2.92133 2.09035 2.09121 2.92002 2.09256 2.09412 2.09166 2.10169 2.08421 2.08520 2.09225 2.56386 2.07415 2.86712 2.09527 2.09903 2.07710 1.88628 1.92892 1.88557 1.93073 1.92782 1.88223 1.90880 1.93610 1.88763 1.82382 1.95979 1.94340 1.90743 2.00704 1.89717 1.89195 1.89297 1.92238 1.84540 1.97435 1.91742 1.89672 1.89935 1.91400 1.85847 1.97555 1.90598 1.87762 1.90317 1.93312 1.86501 1.93126 1.91319 1.92496 1.92813 1.90615 1.85887 1.93006 1.91190 1.92879 1.93342 1.91129 1.84683 1.95393 1.93307 1.91904 1.86743 1.89377 1.89479 2.15887 2.00851 2.11549 1.96529 1.91682 1.92456 1.91887 1.89443 1.83958 2.15258 2.08445 2.04558 -1.19203 0.96439 2.99505 1.27861 -0.83585 -2.98124 -2.89358 1.27515 -0.87024 -0.80478 -2.91924 1.21856 0.87867 -1.24674 3.03847 -1.20701 2.95077 0.95280 2.99113 0.86572 -1.13225 1.04407 -1.08212 -3.10907 -3.12743 1.02957 -0.99739 -1.05851 3.09848 1.07153 -0.99791 1.08472 -3.10432 -3.10924 -1.02661 1.06753 1.07686 -3.12369 -1.02955 -1.22320 2.93634 0.91831 0.91886 -1.20478 3.06037 3.08437 0.96073 -1.05731 2.50876 -0.65947 0.41756 -2.75067 -1.75755 1.35740 -0.95687 -3.08767 1.15418 1.17081 -0.95999 -3.00132 -3.10046 1.05192 -0.98941 -0.69803 -2.84264 1.42074 1.43827 -0.70634 -2.72614 -2.81836 1.32021 -0.69959 -0.98208 -3.11786 1.13718 1.14314 -0.99264 -3.02079 -3.09247 1.05494 -0.97321 0.97521 3.09835 -1.15435 3.09723 -1.06282 0.96766 -1.14696 0.97618 3.00666 -0.06150 3.11753 3.10831 0.00416 0.19287 -2.98539 2.33633 -0.84193 -1.94296 1.16197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000043 0.005755 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064433e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 3 30 3 4 5 9 6 10 7 13 14 11 15 16 8 17 18 8 19 20 21 22 23 24 25 12 26 12 27 28 29 1.4935 0.9916 1.5767 1.5616 1.5614 1.5508 1.5627 1.5166 1.5461 1.1119 1.1084 1.5502 1.1061 1.1083 1.5458 1.1062 1.1065 1.5451 1.1073 1.1081 1.1068 1.1121 1.1029 1.1034 1.1071 1.3567 1.0975 1.5172 1.1087 1.1107 1.0991 -DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 13 2 2 2 11 11 15 3 3 3 8 8 17 4 4 4 8 8 19 6 6 6 7 7 21 2 2 2 23 23 24 3 3 12 5 5 5 12 12 27 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 4 5 9 5 9 9 2 6 10 6 10 10 7 13 14 13 14 14 11 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 12 26 26 12 27 28 27 28 28 11 29 29 108.0378 110.5446 108.0137 110.661 110.4287 107.8368 109.3586 110.9186 108.1239 104.4613 112.3231 111.3774 109.2943 114.985 108.7214 108.3932 108.4603 110.1446 105.7286 113.1208 109.8394 108.6959 108.8301 109.664 106.4769 113.2079 109.2241 107.5921 109.0171 110.7489 106.8445 110.6443 109.6321 110.2929 110.4763 109.209 106.5024 110.5796 109.5533 110.5174 110.7706 109.51 105.8092 111.967 110.7679 109.9541 106.98 108.4956 108.5593 123.6854 115.0824 121.2135 112.6109 109.8248 110.2691 109.9429 108.5325 105.4035 123.326 119.4434 117.1991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 30 30 30 4 4 4 5 5 5 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 10 10 10 1 1 2 2 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 26 26 5 5 27 27 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 2 6 10 1 6 10 1 6 10 1 6 10 7 13 14 7 13 14 7 13 14 11 15 16 11 15 16 11 15 16 23 24 25 23 24 25 23 24 25 8 17 18 8 17 18 8 17 18 12 26 12 26 12 26 8 19 20 8 19 20 8 19 20 12 27 28 12 27 28 12 27 28 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 11 29 11 29 10 29 10 29 10 -67.9859 55.5849 171.9097 73.3302 -47.7976 -170.7748 -165.7504 73.1219 -49.8554 -46.0709 -167.1986 69.8241 50.3004 -71.4876 174.0356 -69.172 169.04 54.5632 171.3929 49.6049 -64.872 59.8218 -61.9909 -178.1213 -179.1866 59.0008 -57.1296 -60.6763 177.5111 61.3806 -57.0237 62.3002 -177.7112 -178.0435 -58.7196 61.2689 61.8444 -178.8317 -58.8432 -70.1618 168.1706 52.5438 52.5566 -69.111 175.2622 176.6977 55.0301 -60.5967 143.6995 -37.8586 23.9031 -157.655 -100.7915 77.6504 -54.8491 -176.9418 66.0931 67.0801 -55.0125 -171.9776 -177.651 60.2563 -56.7088 -40.0008 -162.8825 81.3879 82.3765 -40.5052 -156.2347 -161.5142 75.6041 -40.1255 -56.2448 -178.6115 65.1822 65.5389 -56.8278 -173.0341 -177.1814 60.4518 -55.7544 55.9137 177.5654 -66.1069 177.5102 -60.8381 55.4897 -65.6695 55.9821 172.3099 -3.4822 178.6193 178.1678 0.2694 11.0329 -171.0247 133.8485 -48.2091 -111.3392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.451023 0.000000 1.433792 1.569902 0.000000 3.067551 1.552865 2.572051 0.000000 3.787940 1.553066 2.539472 2.549991 0.000000 2.386536 2.591487 1.544758 2.950045 3.190746 0.000000 3.613814 2.585515 2.990632 1.524790 3.185639 2.514943 0.000000 2.987214 3.008975 2.559736 2.512759 3.788346 1.525827 1.520601 0.000000 2.853650 1.553191 2.587784 2.483639 2.522952 3.951299 3.883710 4.353243 0.000000 2.393605 2.561617 1.514156 3.915472 2.881572 2.465429 4.341041 3.851066 3.208545 0.000000 4.223334 2.573112 3.000885 3.933613 1.534814 3.844292 4.576687 4.860829 3.062041 2.503093 0.000000 3.575425 2.898781 2.513770 4.387868 2.541743 3.408467 4.916553 4.737419 3.387298 1.340490 1.498884 0.000000 2.862540 2.185987 2.911158 1.098008 3.493545 3.394246 2.137259 2.797251 2.619857 4.338907 4.739629 5.003827 0.000000 4.074755 2.183995 3.519941 1.097841 2.716399 3.937160 2.145540 3.453312 2.758678 4.714303 4.174217 4.942259 1.750884 0.000000 4.164602 2.189642 2.802341 2.779501 1.096553 2.880749 2.847949 3.399260 3.484014 3.202762 2.145995 2.965216 3.826966 3.005399 0.000000 4.617421 2.194007 3.506400 2.783120 1.097485 4.160696 3.567759 4.501742 2.745466 3.916760 2.157449 3.449679 3.724873 2.495292 1.749600 0.000000 3.345385 2.934932 2.188874 3.393333 2.964151 1.097825 2.805121 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5.175335 5.484208 4.122716 3.313815 1.108693 2.162963 5.651793 4.886722 2.395120 2.630973 3.806308 5.121365 6.199783 4.677887 6.073837 6.305935 3.813394 5.157219 4.346551 4.227554 0.000000 4.740661 3.031937 3.701052 4.398797 2.197692 4.781138 5.326886 5.747391 2.927482 3.178692 1.110712 2.146312 5.093419 4.458367 3.071116 2.416307 4.536152 5.495766 6.302452 5.131222 6.580276 6.333656 2.390990 3.969001 3.055354 4.106468 1.765520 0.000000 4.432061 3.998637 3.524320 5.510545 3.550803 4.341587 6.044140 5.777031 4.269254 2.124750 2.243678 1.099079 6.084772 6.036166 3.924067 4.392445 4.078896 4.543326 7.142951 5.920633 6.443707 6.319633 3.535926 4.987438 4.960702 2.465804 2.536295 2.622230 0.000000 0.991568 2.757345 2.032448 2.854235 4.208202 2.596235 3.310479 2.685190 3.203467 3.245971 4.928529 4.429667 2.367449 3.881280 4.477526 4.925190 3.648646 2.817880 3.898907 4.210407 3.663177 2.135051 3.726545 2.713553 4.124975 3.446589 5.874021 5.394806 5.330312 0.000000 1.3308951 0.8790397 0.7888652 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5750 LenP2D= 20383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.50D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.163191350158 -504.251874971465 -0.088683621307 -504.473531574367 -0.221656602901 -504.475589859712 -0.002058285345 -504.479991641893 -0.004401782181 -504.480432583124 -0.000440941231 -504.480458954288 -0.000026371164 -504.480462144942 -0.000003190654 -504.480678138653 -0.000215993711 -504.480678432947 -0.000000294294 -504.480678430649 0.000000002299 -504.480678448522 -0.000000017873 -504.480678448707 -0.000000000186 -504.480678448794 -0.000000000086 -504.480678448801 -0.000000000007 -504.480678448811 -0.000000000010 -504.480678449 16 5.023981585710e+02 -2.754145618597e+03 9.569424905350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48231378e-01 6.10019489e-01 5.56503779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 0.012608958 -0.020741634 -0.026367925 0.005250912 0.012183098 0.000117362 0.003343877 0.004561775 0.018073758 0.001536287 -0.001269655 0.004691149 -0.002321384 -0.004644318 0.000278864 -0.004839906 -0.000400181 0.010426303 -0.005190636 0.003480448 0.000583622 -0.002590630 -0.000848473 0.005462600 0.000870165 -0.005730666 0.001324825 -0.006845745 -0.000868715 -0.011340167 0.000999886 0.002341305 -0.000389357 0.004122459 0.004060830 0.005086453 -0.002706962 -0.001149330 -0.008852745 0.003443560 0.006450528 -0.001519435 -0.004668117 -0.002697275 0.004753244 -0.001479823 0.006669568 -0.002361069 0.003324452 0.001598280 0.004803669 0.005734819 -0.005413997 -0.002835812 -0.006666601 0.004221524 0.000148618 0.002572807 0.001425874 0.007240869 -0.004507009 -0.004291714 0.003844037 -0.004683811 -0.002525367 -0.007698782 0.005586010 -0.003735039 -0.000262519 -0.002796979 -0.002665169 -0.004245219 -0.000648900 0.006962583 0.002762323 -0.003780479 -0.006852098 -0.004821608 0.005009915 0.001930000 0.006530773 0.006654116 0.005261940 -0.003604784 0.007677429 -0.003587593 0.002521259 -0.015008669 0.006273472 -0.004350304 0.026367925 0.006424001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.488517877505 -504.488575976700 -0.000058099195 -504.488574671345 0.000001305356 -504.488577077648 -0.000002406303 -504.488880121419 -0.000303043771 -504.488880494884 -0.000000373466 -504.488880389435 0.000000105449 -504.488880563139 -0.000000173704 -504.488880568806 -0.000000005667 -504.488880569027 -0.000000000221 -504.488880569040 -0.000000000013 -504.488880569044 -0.000000000004 -504.488880569 12 5.017552294309e+02 -2.738327297253e+03 9.494656838405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 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 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 -18.746287 -9.948722 -9.905794 -9.895641 -9.895152 -9.894302 -9.891875 -9.890011 -9.889812 -9.889107 -9.886407 -9.867162 -0.914371 -0.764589 -0.721772 -0.693256 -0.663820 -0.641150 -0.602797 -0.563912 -0.543437 -0.521835 -0.497352 -0.444633 -0.433825 -0.419772 -0.412534 -0.391690 -0.389299 -0.368297 -0.364361 -0.361301 -0.338160 -0.333222 -0.323936 -0.316738 -0.307203 -0.302826 -0.295135 -0.289102 -0.274608 -0.263555 -0.261740 -0.242836 -0.215334 -0.199701 -0.014714 0.046316 0.087065 0.090322 0.094525 0.102770 0.118559 0.123243 0.126235 0.131118 0.139711 0.149771 0.151197 0.157916 0.169610 0.171380 0.178200 0.181887 0.190037 0.194654 0.199272 0.199822 0.211740 0.218569 0.225165 0.229836 0.236187 0.241998 0.252254 0.265206 0.276496 0.281793 0.288205 0.293460 0.305042 0.318256 0.332509 0.354271 0.358291 0.375040 0.379255 0.387319 0.394671 0.410066 0.415756 0.423936 0.434217 0.445108 0.453912 0.468422 0.473914 0.490999 0.511971 0.517309 0.543680 0.552794 0.568175 0.592745 0.605798 0.619269 0.644007 0.662248 0.698072 0.732985 0.754037 0.809982 0.837736 0.871934 0.883019 0.906248 0.927872 0.950931 0.959475 0.982737 0.997585 1.017638 1.034435 1.045848 1.082308 1.084255 1.109379 1.129104 1.142142 1.154221 1.168717 1.182598 1.193987 1.198375 1.206740 1.225852 1.271421 1.317632 1.350604 1.387968 1.424553 1.453497 1.484626 1.798957 22.410724 22.533325 22.572662 22.617594 22.635054 22.673325 22.677988 22.685474 22.697352 22.713015 22.744832 41.578154 29.117613 15.960126 15.959419 15.958171 15.957676 15.956471 15.958081 15.957123 15.957372 15.956498 15.954405 15.955872 2.471747 1.410983 1.373806 1.444362 1.522195 1.484654 1.374513 1.399397 1.497950 1.311048 1.297135 1.395635 1.129975 1.139139 0.986753 1.082971 1.132259 1.101117 1.212114 1.227235 1.134502 1.178895 1.287315 1.129398 1.236263 1.231537 1.148824 1.530324 1.473289 1.472091 1.426295 1.595134 1.663881 1.726053 1.435980 1.392028 1.059395 1.127609 1.524695 1.061362 1.182212 1.190722 1.171490 1.092453 1.224579 1.123623 1.284206 1.247529 1.241396 1.439597 1.345970 1.119056 1.400522 1.333852 1.215742 1.380772 1.132774 1.364614 1.366648 1.372702 1.453548 1.416745 1.456222 1.265826 1.360286 1.470007 1.381441 1.366954 1.391801 1.451385 1.710939 1.921909 1.965114 2.042205 1.654436 1.888723 1.645311 1.946782 2.044229 2.239574 2.020238 1.749226 2.262541 2.073563 2.003350 2.284841 2.302244 2.227750 2.313180 2.062010 1.943467 1.912505 1.970769 1.767605 2.057731 2.734338 2.204419 1.862264 2.265432 2.579393 2.436861 2.829959 2.875481 2.697476 2.971804 3.027009 2.845716 3.013851 2.952552 3.145961 3.123859 3.072317 2.779913 2.668534 2.631610 2.716990 2.683324 2.727299 2.733911 2.704872 2.728915 2.761144 2.729217 2.759159 2.809357 2.798073 2.929151 3.000825 2.951736 2.973763 2.926747 5.134330 57.412289 57.407684 57.408270 57.413870 57.405598 57.396570 57.370527 57.388621 57.390378 57.400475 57.391362 105.844449 5.017552294309D+02 PT1123.800S 2017-07-19T04:21:08.000+02:00 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 O 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 -0.455576 0.325337 0.247281 -0.529169 -0.526181 -0.509613 -0.427654 -0.429871 -0.774216 -0.278984 -0.474479 -0.192414 0.197994 0.220259 0.221981 0.213708 0.222260 0.229391 0.208659 0.213701 0.220274 0.193753 0.244429 0.217466 0.204945 0.244460 0.214583 0.227485 0.207244 0.322943 0.00000 -9.89430 -9.89188 -9.89001 -9.88981 -9.88911 -9.88641 -9.86716 -0.91437 -0.76459 -0.72177 -0.69326 -0.66382 -0.64115 -0.60280 -0.56391 -0.54344 -0.52183 -0.49735 -0.44463 -0.43382 -0.41977 -0.41253 -0.39169 -0.38930 -0.36830 -0.36436 -0.36130 -0.33816 -0.33322 -0.32394 -0.31674 -0.30720 -0.30283 -0.29514 -0.28910 -0.27461 -0.26355 -0.26174 -0.24284 -0.21533 -0.19970 -0.01471 0.04632 0.08707 0.09032 0.09452 0.10277 0.11856 0.12324 0.12624 0.13112 0.13971 0.14977 0.15120 0.15792 0.16961 0.17138 0.17820 0.18189 0.19004 0.19465 0.19927 0.19982 0.21174 0.21857 0.22517 0.22984 0.23619 0.24200 0.25225 0.26521 0.27650 0.28179 0.28820 0.29346 0.30504 0.31826 0.33251 0.35427 0.35829 0.37504 0.37925 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-0.03505 0.00566 0.03744 -0.01237 -0.01587 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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0.37864 1.17439 0.81395 0.71963 0.52880 0.85732 0.84512 0.86138 -0.05138 -0.02850 -0.05290 1.17451 0.81380 0.74013 0.55716 0.88700 0.87601 0.73215 0.04618 -0.02149 -0.02988 1.17431 0.81413 0.72018 0.66338 0.86563 0.90234 0.88416 0.09396 0.22123 0.16179 1.17430 0.81416 0.72034 0.65717 0.86046 0.90622 0.88814 0.09733 0.23085 0.15758 1.17430 0.81413 0.72300 0.64611 0.85547 0.91161 0.89180 0.08378 0.20607 0.19582 1.17429 0.81424 0.72158 0.62927 0.90163 0.86194 0.89343 0.17480 0.07722 0.16766 1.17430 0.81423 0.72223 0.62911 0.87709 0.86634 0.90970 0.12411 0.07708 0.20954 1.17424 0.81424 0.72215 0.72101 0.91940 0.90640 0.88435 0.23712 0.20913 0.17252 1.17442 0.81400 0.75362 0.50294 0.88569 0.91297 0.79696 0.03563 0.17038 0.21536 1.17427 0.81422 0.72301 0.65790 0.88175 0.87415 0.91563 0.12887 0.09938 0.20519 1.17445 0.81416 0.75061 0.52124 0.91865 0.87378 0.78857 0.11912 0.01712 0.21387 0.51398 0.29166 0.51409 0.27822 0.51739 0.26681 0.51419 0.27867 0.51408 0.26851 0.51222 0.26170 0.51474 0.28049 0.51510 0.27896 0.51426 0.26911 0.51466 0.30773 0.51197 0.24895 0.50997 0.26488 0.51124 0.29321 0.51280 0.24360 0.51175 0.27708 0.51062 0.26499 0.51558 0.28307 0.49127 0.19071 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 O 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 -0.470324 0.332188 0.224445 -0.501117 -0.506560 -0.502097 -0.416055 -0.403740 -0.760555 -0.261975 -0.474369 -0.191584 0.194367 0.207689 0.215796 0.207139 0.217409 0.226083 0.204767 0.205943 0.216626 0.177615 0.239076 0.225152 0.195550 0.243596 0.211168 0.224395 0.201352 0.318020 0.00000 -4.12605750e-01 5.01740509e-01 6.19694921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0487 1.2753 1.5751 2.2819 -69.4271 -75.5265 -77.3699 1.1947 2.9489 -1.9344 4.6808 -1.4187 -3.2621 1.1947 2.9489 -1.9344 9.3114 -9.2486 6.1481 4.0962 -8.2491 -1.8848 -5.2566 1.7907 3.8489 -0.2865 -1232.7051 -697.2809 -527.8843 -10.5257 26.6671 -12.3543 -1.8374 22.8951 -2.4876 -323.1853 -288.8145 -225.0085 4.9959 -0.4790 6.5431 0 -504.4888806 4.254E-9 1.09E-4 3.4800369,-1.0547669,-2.42527,0.8882622,2.192439,-1.4382083 C01 [X(C11H18O1)] -0.4126058 0.5017405 0.6196949 @ 0.000234879 0.000168130 0.000440085 0.000100892 0.000253138 0.000115762 -0.000158119 -0.000289623 -0.000632621 -0.000024440 -0.000048720 0.000062172 -0.000095075 -0.000106438 -0.000018871 -0.000157481 -0.000011384 0.000234180 0.000002106 -0.000003411 0.000020293 -0.000011739 0.000003529 -0.000021138 0.000027700 -0.000054803 -0.000007125 0.000106811 0.000051292 0.000054485 0.000040992 0.000003319 -0.000037932 -0.000060384 -0.000028197 0.000034099 -0.000011643 -0.000021470 -0.000037662 -0.000001856 0.000054779 0.000002650 0.000027705 -0.000009070 0.000005538 -0.000020716 0.000041315 -0.000033818 0.000050991 0.000013793 -0.000054436 0.000033397 -0.000035749 -0.000039832 -0.000020515 0.000012245 -0.000016154 0.000012149 0.000001004 0.000028283 0.000002424 -0.000024760 0.000027633 0.000009675 -0.000009698 -0.000045308 0.000008791 -0.000012210 0.000038984 -0.000037198 -0.000004726 -0.000016428 -0.000024692 0.000043534 0.000006481 -0.000005069 -0.000014970 -0.000082985 0.000024899 0.000007706 0.000033849 0.000024432 0.000031446 -0.000018034 0.000034742 -0.000026598 -0.000013763 -0.000113657 0.000016596 -0.000028389 148.1171 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000144248 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7531.inp" -scrdir="/scratch/" chk=000144248-Freq.chk nprocshared=8 mem=21GB #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 000144248 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 16 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 15.9949146 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 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 (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| 0.000609 0.000139 0.027594 0.008780 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.505452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.6174610269 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529411 0.000000 1.493496 1.576672 0.000000 3.158892 1.561570 2.579237 0.000000 3.858649 1.561434 2.539018 2.564900 0.000000 2.474751 2.607570 1.562655 2.962549 3.175993 0.000000 3.738950 2.620808 3.026875 1.546139 3.203501 2.540891 0.000000 3.100806 3.050032 2.595224 2.542160 3.805106 1.545805 1.545143 0.000000 2.881495 1.550771 2.572197 2.515337 2.539346 3.958542 3.933014 4.398855 0.000000 2.379461 2.555215 1.516586 3.921516 2.884391 2.511583 4.393961 3.907986 3.138604 0.000000 4.293018 2.596578 3.032354 3.964673 1.550217 3.871387 4.626565 4.915650 3.055340 2.530629 0.000000 3.602445 2.913150 2.534370 4.413284 2.552142 3.439708 4.972772 4.793421 3.350326 1.356698 1.517156 0.000000 2.916570 2.188438 2.900153 1.111853 3.513388 3.402027 2.171508 2.825477 2.646110 4.317400 4.767754 5.013669 0.000000 4.156318 2.181615 3.528371 1.108433 2.737920 3.965481 2.190799 3.506330 2.767932 4.715299 4.194718 4.960230 1.770031 0.000000 4.221264 2.198630 2.782681 2.795617 1.106141 2.828767 2.853230 3.384411 3.503131 3.207667 2.175693 2.978482 3.845387 3.056920 0.000000 4.686261 2.185378 3.503906 2.763366 1.108311 4.138377 3.544632 4.494568 2.771258 3.927481 2.188113 3.479334 3.722269 2.471242 1.774071 0.000000 3.424506 2.917428 2.191806 3.381864 2.900676 1.106233 2.816554 2.174324 4.374674 2.705795 3.497224 3.241322 4.085475 4.204547 2.249881 3.867258 0.000000 2.623693 3.540612 2.170605 3.963089 4.148530 1.106534 3.508329 2.196791 4.722213 2.725868 4.588229 3.824715 4.223330 5.010584 3.818589 5.166460 1.776960 0.000000 4.515607 3.561456 4.032748 2.183344 4.187718 3.507081 1.107275 2.193293 4.691023 5.455542 5.665625 6.065672 2.468298 2.526502 3.850899 4.346953 3.829008 4.360192 0.000000 4.463872 2.932512 3.437472 2.192468 2.933881 2.821198 1.108128 2.177638 4.352840 4.568083 4.349748 4.893124 3.094068 2.514368 2.283766 3.196500 2.644828 3.835525 1.775128 0.000000 4.074042 4.063634 3.543532 3.510040 4.586800 2.181685 2.196687 1.106805 5.473078 4.689889 5.661007 5.527244 3.834445 4.358727 3.949200 5.259459 2.484210 2.534185 2.550764 2.500920 0.000000 2.831072 3.452550 2.898499 2.832564 4.533886 2.198025 2.184486 1.112094 4.532904 4.285073 5.607064 5.349525 2.661990 3.842865 4.308557 5.194346 3.100489 2.521961 2.500135 3.093790 1.769869 0.000000 3.132378 2.213780 2.815769 3.500944 2.819448 4.327651 4.800030 5.077679 1.102888 2.811759 2.727526 2.803122 3.681254 3.788877 3.841492 3.172422 4.657814 4.951716 5.654941 5.118785 6.123042 5.250584 0.000000 2.559534 2.199052 2.840325 2.745822 3.510455 4.204338 4.157971 4.472342 1.103393 3.585925 4.070269 4.105653 2.406153 3.130687 4.362299 3.777878 4.852642 4.836240 4.772733 4.813245 5.578899 4.330178 1.773305 0.000000 3.934223 2.191442 3.535833 2.756568 2.765968 4.781017 4.251317 5.037195 1.107112 4.106420 3.396816 4.076559 2.963109 2.546557 3.770746 2.535916 5.077512 5.650498 4.876133 4.562815 6.077715 5.227592 1.793531 1.794658 0.000000 2.520856 3.518429 2.217160 4.776312 3.978760 2.962627 5.153084 4.391832 3.961805 1.097519 3.532514 2.142070 5.011796 5.656491 4.230789 5.023571 3.287652 2.748809 6.171474 5.415727 5.086773 4.606788 3.548807 4.192937 4.999072 0.000000 5.257180 3.530027 3.901910 4.741001 2.190470 4.436873 5.175335 5.484209 4.122716 3.313814 1.108693 2.162962 5.651793 4.886723 2.395120 2.630973 3.806308 5.121365 6.199783 4.677886 6.073837 6.305935 3.813394 5.157219 4.346552 4.227554 0.000000 4.740662 3.031937 3.701052 4.398798 2.197693 4.781139 5.326886 5.747392 2.927482 3.178692 1.110713 2.146312 5.093420 4.458367 3.071117 2.416307 4.536152 5.495766 6.302452 5.131222 6.580276 6.333656 2.390990 3.969001 3.055355 4.106469 1.765520 0.000000 4.432062 3.998637 3.524320 5.510546 3.550803 4.341588 6.044141 5.777031 4.269255 2.124750 2.243679 1.099080 6.084772 6.036167 3.924068 4.392445 4.078897 4.543326 7.142952 5.920633 6.443708 6.319634 3.535926 4.987438 4.960703 2.465804 2.536296 2.622231 0.000000 0.991568 2.757345 2.032448 2.854235 4.208202 2.596234 3.310479 2.685191 3.203467 3.245971 4.928528 4.429667 2.367449 3.881280 4.477526 4.925191 3.648647 2.817879 3.898907 4.210407 3.663177 2.135051 3.726545 2.713553 4.124975 3.446589 5.874021 5.394806 5.330312 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:9,11,7,12,8,5,4,10,6,2,3,1/CRV:4.3,8.3/rA:30OCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s2;s3;s5;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3308949 0.8790396 0.7888651 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= 5886 NPrTT= 29226 LenC2= 5750 LenP2D= 20383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.50D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.191127063558 -504.269929308592 -0.078802245034 -504.479771964552 -0.209842655959 -504.482519909798 -0.002747945246 -504.488051057658 -0.005531147860 -504.488531629536 -0.000480571878 -504.488563041839 -0.000031412304 -504.488567818466 -0.000004776627 -504.488791255738 -0.000223437271 -504.488791758441 -0.000000502704 -504.488791750810 0.000000007631 -504.488791782088 -0.000000031278 -504.488791782488 -0.000000000401 -504.488791782956 -0.000000000468 -504.488791782950 0.000000000005 -504.488791782977 -0.000000000026 -504.488791783 16 5.017556918471e+02 -2.738327660254e+03 9.494657155970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 2818572288 MDV= 2743489842 LenX= 2743489842 LenY= 2743465065 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.37D+02 5.11D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 2.15D+01 1.38D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 4.33D-02 1.82D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 6.29D-06 1.80D-04. 40 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 3.85D-10 2.31D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 1.31D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.903 -2.858 109.612 -4.725 1.714 101.030 206.062 -14.798 184.214 -18.537 14.419 176.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1120.800S 2017-07-19T04:23:41.000+02:00 -18.74628 -9.94871 -9.90578 -9.89564 -9.89516 -9.89430 -9.89187 -9.89000 -9.88982 -9.88910 -9.88640 -9.86716 -0.91437 -0.76458 -0.72176 -0.69326 -0.66382 -0.64115 -0.60280 -0.56391 -0.54344 -0.52183 -0.49735 -0.44463 -0.43382 -0.41976 -0.41254 -0.39168 -0.38930 -0.36830 -0.36436 -0.36130 -0.33817 -0.33322 -0.32394 -0.31674 -0.30720 -0.30283 -0.29514 -0.28910 -0.27461 -0.26355 -0.26174 -0.24284 -0.21533 -0.19970 -0.01472 0.04632 0.08706 0.09033 0.09452 0.10277 0.11857 0.12325 0.12625 0.13112 0.13971 0.14977 0.15120 0.15792 0.16961 0.17138 0.17820 0.18189 0.19004 0.19465 0.19928 0.19982 0.21174 0.21857 0.22517 0.22984 0.23619 0.24199 0.25225 0.26520 0.27649 0.28179 0.28820 0.29347 0.30505 0.31824 0.33251 0.35427 0.35831 0.37504 0.37926 0.38731 0.39468 0.41006 0.41576 0.42396 0.43422 0.44510 0.45391 0.46842 0.47393 0.49102 0.51196 0.51734 0.54368 0.55285 0.56820 0.59277 0.60580 0.61927 0.64403 0.66226 0.69808 0.73307 0.75407 0.80998 0.83774 0.87194 0.88301 0.90626 0.92787 0.95093 0.95950 0.98273 0.99759 1.01763 1.03443 1.04585 1.08231 1.08426 1.10938 1.12911 1.14215 1.15423 1.16871 1.18260 1.19400 1.19838 1.20674 1.22584 1.27144 1.31764 1.35059 1.38798 1.42456 1.45350 1.48463 1.79895 22.41073 22.53333 22.57266 22.61760 22.63506 22.67333 22.67799 22.68547 22.69736 22.71302 22.74484 41.57816 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 O 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 -0.470343 0.332455 0.224587 -0.501067 -0.506840 -0.502251 -0.415964 -0.403802 -0.760542 -0.261995 -0.474388 -0.191596 0.194325 0.207685 0.215857 0.207158 0.217444 0.226106 0.204744 0.205939 0.216623 0.177610 0.239048 0.225130 0.195528 0.243615 0.211182 0.224402 0.201338 0.318012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.152331 0.332455 0.224587 -0.099056 -0.083825 -0.058700 -0.005281 -0.009569 -0.100836 -0.018380 -0.038804 0.009742 0.00000 -3.98284908e-01 -5.57865450e-01 -5.79710399e-01 1.28903180e+02 -2.85776050e+00 1.09612245e+02 -4.72452668e+00 1.71364785e+00 1.01030361e+02 -26.2784 -0.0009 -0.0009 -0.0005 0.7335 17.0904 113.4756 162.9138 169.6019 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 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 113.3906 162.8809 169.5465 193.5826 228.9477 235.1714 251.7949 291.4930 312.4907 340.2461 361.2290 413.4850 422.5145 439.8999 469.7532 494.9221 532.4925 560.1287 619.4621 696.0684 724.9865 765.8588 796.2340 841.1293 865.2886 882.6714 906.4702 911.8761 933.6801 962.0351 971.0373 983.9927 995.1825 1013.5537 1043.0062 1058.4722 1083.0228 1102.5945 1108.0146 1131.5002 1150.1511 1162.3907 1202.1671 1206.7901 1225.7425 1242.5404 1269.7389 1277.4919 1296.6556 1320.0313 1328.3223 1334.8544 1337.7462 1341.5728 1352.5449 1380.3498 1385.1102 1447.1660 1452.8119 1459.0215 1463.7616 1469.1584 1474.4084 1478.8667 1489.7567 1676.2974 2943.3637 2946.7933 2956.4117 2977.0693 2979.9637 2981.7746 2993.2123 3001.5627 3011.2454 3027.3838 3035.4376 3039.0501 3053.9954 3075.3609 3092.7441 3098.5923 3133.3324 3548.5200 2.4360 1.7633 2.0842 1.6817 2.1313 1.1686 2.6794 2.8113 1.9923 2.4462 2.3005 2.8851 3.0018 2.8508 3.1799 2.3756 2.9992 2.2673 3.8407 1.6066 2.5546 1.6644 1.7460 2.3299 2.4036 1.8323 2.3844 1.8375 2.0004 1.8397 1.4796 1.6713 1.8801 1.9597 1.5948 2.2962 1.3764 1.6490 2.5528 1.5799 1.9186 1.3155 1.6969 1.6207 1.3629 1.4799 1.3607 1.3329 1.7945 1.4291 1.4239 1.4292 1.4997 1.5333 1.5740 1.4881 1.3916 1.0829 1.0672 1.0805 1.0759 1.0796 1.0879 1.0881 1.0565 7.1745 1.0640 1.0670 1.0625 1.0593 1.0591 1.0451 1.0614 1.0943 1.0939 1.0913 1.1023 1.1013 1.1016 1.0971 1.0987 1.0847 1.0983 1.0651 0.0185 0.0276 0.0353 0.0371 0.0658 0.0381 0.1001 0.1407 0.1146 0.1669 0.1769 0.2906 0.3157 0.3250 0.4134 0.3428 0.5010 0.4191 0.8683 0.4586 0.7911 0.5752 0.6522 0.9712 1.0603 0.8411 1.1543 0.9002 1.0275 1.0032 0.8220 0.9534 1.0971 1.1861 1.0222 1.5157 0.9512 1.1812 1.8465 1.1917 1.4953 1.0473 1.4449 1.3906 1.2064 1.3462 1.2926 1.2817 1.7776 1.4672 1.4803 1.5004 1.5813 1.6260 1.6966 1.6706 1.5730 1.3362 1.3271 1.3552 1.3582 1.3730 1.3934 1.4021 1.3815 11.8779 5.4313 5.4591 5.4715 5.5317 5.5413 5.4745 5.6028 5.8086 5.8442 5.8931 5.9838 5.9929 6.0535 6.1137 6.1919 6.1361 6.3533 7.9018 0.8085 1.2751 3.8058 16.4633 21.8886 72.3002 4.4593 4.7698 1.0899 0.8817 3.8138 4.8378 0.8078 4.4155 3.0552 6.5107 1.1702 9.0635 1.1228 27.6019 8.7400 0.7802 3.5356 5.9683 6.3150 9.9266 15.9306 4.2875 25.7520 18.3092 5.0858 1.8080 10.7782 3.6474 25.7583 8.8138 8.0354 7.1632 3.7958 17.0806 5.9104 3.2876 2.1958 1.5685 9.0863 14.8345 2.4900 7.2763 6.2223 0.1598 3.0695 0.9734 0.3775 1.9725 7.8513 6.6615 15.9706 6.2249 3.1490 15.0732 9.4259 11.1791 19.1446 9.5881 8.8559 3.2204 29.4813 49.7669 34.9797 4.9115 42.1398 44.8625 16.5844 31.7600 56.0789 64.9097 34.0576 65.9961 46.3654 28.4559 29.0442 12.5287 36.2687 1.4590 8 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 0.11 0.02 0.01 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