Gaussian 09 GINC-KIMIK2065 CBGUSER 000228987 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32341.inp" -scrdir="/scratch/" chk=000228987.chk nprocshared=4 mem=3GB #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 000228987 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 3 4 5 6 9 10 16 17 18 19 20 21 22 23 24 8 12 13 11 25 26 12 27 13 28 14 15 29 30 31 32 33 34 35 1.2097 1.5308 1.5426 1.5425 1.5405 1.4065 1.4012 1.0946 1.0943 1.0954 1.0943 1.0945 1.0955 1.0956 1.0951 1.0951 1.5049 1.4031 1.401 1.5418 1.1111 1.1085 1.3947 1.0896 1.3979 1.0892 1.5273 1.5277 1.1211 1.0879 1.0888 1.0952 1.0999 1.0966 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 3 3 3 4 4 5 2 2 9 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 8 8 12 7 7 7 11 11 25 3 3 12 3 3 13 8 8 8 14 14 15 7 7 9 7 7 10 11 11 11 32 32 33 1 1 11 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 5 6 5 6 6 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 11 25 26 25 26 26 12 27 27 13 28 28 14 15 29 15 29 29 9 30 30 10 31 31 32 33 34 33 34 34 11 35 35 108.6938 108.6323 112.4873 110.1047 108.4392 108.4746 119.0706 122.6841 118.2453 111.2846 111.9909 111.0993 107.2663 107.6096 107.364 111.9858 111.3012 111.0991 107.288 107.3225 107.6174 110.9773 111.7006 111.7079 107.0449 107.0329 108.1382 120.5927 120.3596 119.0477 111.3171 109.4795 110.5448 109.6833 110.1674 105.4816 121.1213 119.7527 119.126 120.9157 120.6856 118.3987 112.4846 108.7843 108.7646 109.0195 108.9938 108.7268 120.2182 120.0678 119.714 120.4518 120.0205 119.5277 112.5197 110.4113 111.5468 106.9868 108.031 107.0863 121.9897 121.9383 116.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 2 2 9 9 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 25 25 25 26 26 26 3 3 27 27 3 3 28 28 8 8 8 15 15 15 29 29 29 8 8 14 14 29 29 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 27 12 27 13 28 13 28 11 25 26 11 25 26 9 30 9 30 10 31 10 31 14 15 29 14 15 29 14 15 29 7 30 7 30 7 31 7 31 32 33 34 32 33 34 32 33 34 1 35 1 35 1 35 59.5142 -120.5663 -60.2898 119.6297 179.6107 -0.4698 177.7519 -62.1911 57.8626 -63.3648 56.6922 176.7459 55.1739 175.231 -64.7153 62.0657 -177.8416 -57.9314 -56.8551 63.2376 -176.8522 -175.3722 -55.2795 64.6307 -179.9412 -60.5707 60.6987 -59.6976 59.6729 -179.0577 59.8683 179.2387 -59.4919 179.9433 -0.0329 0.0202 -179.956 -179.8971 0.0727 0.023 179.9928 -101.3744 137.1901 21.4093 78.6357 -42.7998 -158.5806 -179.8725 0.0998 0.1176 -179.9101 179.9151 -0.126 -0.075 179.8839 69.5587 -169.556 -51.2807 -169.1247 -48.2394 70.0359 -53.4415 67.4438 -174.2808 -0.0914 179.9362 179.885 -0.0875 0.0048 -179.9543 -179.9657 0.0752 60.0178 -59.4373 -178.3831 -60.7324 179.8124 60.8666 -179.2744 61.2705 -57.6753 114.5873 -65.5146 -122.4209 57.4772 -3.7119 176.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7714 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00230 0.00241 0.00280 0.00303 0.00389 0.00411 0.00490 0.01358 0.01532 0.02038 0.02076 0.02083 0.02093 0.02101 0.02120 0.02125 0.04068 0.04249 0.04410 0.04565 0.04943 0.05153 0.05271 0.05362 0.05383 0.05397 0.05497 0.05511 0.05518 0.05577 0.05604 0.05646 0.05841 0.09504 0.12839 0.14669 0.15159 0.15252 0.15963 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16055 0.16113 0.16416 0.16721 0.17503 0.21958 0.22001 0.22402 0.22982 0.24417 0.25021 0.25096 0.27362 0.28297 0.28336 0.28684 0.29173 0.29885 0.30778 0.31568 0.32495 0.32659 0.32876 0.33728 0.34043 0.34104 0.34186 0.34197 0.34203 0.34237 0.34242 0.34269 0.34291 0.34325 0.34465 0.34869 0.34939 0.34948 0.35040 0.38477 0.41439 0.41833 0.45079 0.45302 0.45451 0.47254 0.88738 RFO step: Lambda=-1.65930613D-07. 1 2 3 0.00263725 0.00000362 0.00000000 0.00000259 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.36932 2.92388 2.94591 2.94609 2.93017 2.68643 2.68153 2.09063 2.08758 2.08892 2.08750 2.09062 2.08882 2.08887 2.08964 2.08965 2.87512 2.67982 2.67658 2.96914 2.09276 2.09352 2.66542 2.07209 2.66970 2.06745 2.92757 2.87435 2.08950 2.07369 2.07445 2.09241 2.08534 2.08704 2.12525 1.90851 1.90773 1.96145 1.90670 1.88886 1.88988 2.09377 2.14614 2.04327 1.92370 1.94933 1.93460 1.88211 1.88967 1.88240 1.94791 1.92375 1.93409 1.88348 1.88200 1.89069 1.91143 1.95111 1.95144 1.87800 1.87740 1.89156 2.12323 2.10702 2.05282 1.96504 1.91682 1.92208 1.88900 1.89808 1.87008 2.12206 2.08983 2.07129 2.11914 2.09463 2.06941 1.95250 1.89206 1.89963 1.90865 1.92123 1.88846 2.11309 2.08329 2.08680 2.11599 2.08423 2.08294 1.93843 1.92238 1.93971 1.88343 1.88734 1.89083 2.19095 2.10588 1.98633 1.03567 -2.11086 -1.05086 2.08579 3.13361 -0.01292 -3.13563 -1.04379 1.05578 -1.04846 1.04338 -3.14024 1.00570 3.09754 -1.08607 1.03463 3.12730 -1.06315 -1.05302 1.03965 3.13239 -3.10654 -1.01387 1.07887 -3.13681 -1.05712 1.06722 -1.02753 1.05216 -3.10669 1.03737 3.11706 -1.04178 3.14122 0.00237 0.00428 -3.13457 -3.14044 -0.00296 -0.00365 3.13383 -1.80846 2.36852 0.31304 1.31632 -0.78989 -2.84536 3.12334 -0.02306 -0.00194 3.13484 -3.12288 0.02654 0.00256 -3.13120 1.11951 -3.05769 -1.00733 -3.04158 -0.93560 1.11476 -1.01558 1.09040 3.14076 -0.00153 -3.13831 3.13734 0.00056 0.00027 3.13404 -3.13727 -0.00350 1.07809 -1.00748 -3.10313 -1.01822 -3.10379 1.08374 -3.09070 1.10691 -0.98874 2.00086 -1.13376 -2.14935 0.99921 -0.05663 3.09193 -0.00001 0.00011 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00012 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00012 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00008 -0.00011 0.00007 0.00006 0.00007 -0.00002 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00016 0.00006 -0.00005 0.00010 -0.00001 0.00003 -0.00001 0.00008 -0.00010 -0.00008 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 -0.00019 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00005 0.00003 -0.00005 -0.00006 -0.00002 0.00003 -0.00001 -0.00003 -0.00015 0.00030 0.00007 0.00002 -0.00018 -0.00006 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00019 0.00007 -0.00016 0.00029 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00007 -0.00007 -0.00006 0.00004 0.00005 0.00006 0.00013 -0.00020 0.00010 0.00035 0.00015 0.00040 0.00011 0.00036 -0.00022 -0.00020 -0.00020 -0.00026 -0.00023 -0.00024 -0.00025 -0.00022 -0.00023 0.00010 0.00014 0.00011 0.00015 0.00020 0.00017 0.00014 0.00019 0.00016 0.00012 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-0.00086 -0.00114 -0.00110 -0.00115 -0.00005 0.00000 -0.00001 -0.00015 -0.00010 -0.00011 0.00010 0.00015 0.00014 0.00252 0.00256 0.00257 0.00253 0.00257 0.00258 0.00234 0.00238 0.00240 0.00011 0.00020 -0.00012 -0.00004 -0.00022 -0.00003 0.00002 0.00022 -0.00493 -0.00515 -0.00512 -0.00466 -0.00488 -0.00485 0.00018 0.00031 -0.00008 0.00005 -0.00028 -0.00033 -0.00002 -0.00007 0.00098 0.00122 0.00119 0.00114 0.00137 0.00135 0.00113 0.00137 0.00134 0.00015 0.00003 0.00007 -0.00006 0.00005 0.00010 -0.00014 -0.00009 0.00170 0.00178 0.00179 0.00180 0.00188 0.00189 0.00129 0.00137 0.00138 -0.00233 -0.00170 -0.00268 -0.00206 -0.00214 -0.00151 2.36920 2.92397 2.94594 2.94606 2.93010 2.68641 2.68163 2.09066 2.08759 2.08894 2.08752 2.09063 2.08884 2.08890 2.08967 2.08967 2.87508 2.67975 2.67666 2.96957 2.09278 2.09353 2.66550 2.07208 2.66965 2.06745 2.92747 2.87444 2.08953 2.07370 2.07446 2.09245 2.08538 2.08705 2.12532 1.90852 1.90790 1.96157 1.90667 1.88874 1.88971 2.09381 2.14618 2.04319 1.92377 1.94930 1.93455 1.88213 1.88967 1.88240 1.94796 1.92376 1.93407 1.88349 1.88196 1.89068 1.91145 1.95112 1.95145 1.87802 1.87734 1.89156 2.12323 2.10702 2.05283 1.96479 1.91694 1.92212 1.88924 1.89804 1.86998 2.12210 2.08982 2.07126 2.11919 2.09460 2.06939 1.95202 1.89197 1.89947 1.90913 1.92140 1.88856 2.11308 2.08331 2.08679 2.11597 2.08423 2.08296 1.93844 1.92232 1.93983 1.88339 1.88734 1.89079 2.19098 2.10587 1.98631 1.03782 -2.10846 -1.04879 2.08811 3.13571 -0.01057 -3.13669 -1.04480 1.05472 -1.04932 1.04257 -3.14110 1.00456 3.09645 -1.08722 1.03458 3.12730 -1.06316 -1.05317 1.03955 3.13228 -3.10644 -1.01372 1.07901 -3.13429 -1.05456 1.06979 -1.02500 1.05473 -3.10410 1.03972 3.11945 -1.03939 3.14133 0.00257 0.00415 -3.13461 -3.14066 -0.00298 -0.00363 3.13405 -1.81339 2.36337 0.30792 1.31165 -0.79477 -2.85021 3.12352 -0.02275 -0.00202 3.13490 -3.12316 0.02621 0.00254 -3.13127 1.12050 -3.05646 -1.00614 -3.04045 -0.93422 1.11610 -1.01445 1.09177 -3.14108 -0.00138 -3.13828 3.13741 0.00051 0.00032 3.13414 -3.13741 -0.00359 1.07979 -1.00570 -3.10134 -1.01642 -3.10191 1.08563 -3.08941 1.10828 -0.98736 1.99853 -1.13547 -2.15203 0.99715 -0.05876 3.09042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000020 0.009544 0.002637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.338636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 3 4 5 6 9 10 16 17 18 19 20 21 22 23 24 8 12 13 11 25 26 12 27 13 28 14 15 29 30 31 32 33 34 35 1.2538 1.5473 1.5589 1.559 1.5506 1.4216 1.419 1.1063 1.1047 1.1054 1.1047 1.1063 1.1054 1.1054 1.1058 1.1058 1.5214 1.4181 1.4164 1.5712 1.1074 1.1078 1.4105 1.0965 1.4127 1.094 1.5492 1.521 1.1057 1.0973 1.0978 1.1073 1.1035 1.1044 1.1246 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001 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 A61 A62 A63 3 3 3 4 4 5 2 2 9 2 2 2 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 8 8 12 7 7 7 11 11 25 3 3 12 3 3 13 8 8 8 14 14 15 7 7 9 7 7 10 11 11 11 32 32 33 1 1 11 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 4 5 6 5 6 6 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 13 13 11 25 26 25 26 26 12 27 27 13 28 28 14 15 29 15 29 29 9 30 30 10 31 31 32 33 34 33 34 34 11 35 35 109.3494 109.3049 112.3829 109.2457 108.2237 108.2824 119.9639 122.965 117.0705 110.2201 111.6882 110.8444 107.8372 108.2702 107.8534 111.6072 110.2227 110.8153 107.9156 107.8308 108.3283 109.5168 111.7904 111.8094 107.6012 107.5672 108.3782 121.6519 120.7236 117.6178 112.5882 109.8257 110.1273 108.2317 108.7519 107.1476 121.5853 119.7386 118.6759 121.4178 120.0134 118.5684 111.87 108.407 108.841 109.3575 110.0782 108.201 121.0709 119.3639 119.5647 121.2372 119.4174 119.3439 111.064 110.1441 111.137 107.9123 108.1369 108.3367 125.5323 120.6581 113.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 2 2 9 9 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 25 25 25 26 26 26 3 3 27 27 3 3 28 28 8 8 8 15 15 15 29 29 29 8 8 14 14 29 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 27 12 27 13 28 13 28 11 25 26 11 25 26 9 30 9 30 10 31 10 31 14 15 29 14 15 29 14 15 29 7 30 7 30 7 31 7 31 32 33 34 32 33 34 32 33 34 1 35 1 35 1 59.3394 -120.9436 -60.2101 119.507 179.5428 -0.7401 -179.6584 -59.8048 60.4918 -60.0724 59.7812 -179.9222 57.6225 177.4762 -62.2273 59.2799 179.1811 -60.9137 -60.3335 59.5676 179.4728 -177.9916 -58.0904 61.8147 -179.7261 -60.5686 61.147 -58.8733 60.2842 -178.0002 59.4371 178.5946 -59.6898 179.9784 0.1358 0.245 -179.5976 -179.9338 -0.1694 -0.2091 179.5553 -103.6173 135.7062 17.936 75.4193 -45.2572 -163.0273 178.9541 -1.3213 -0.1113 179.6133 -178.9276 1.5209 0.1469 -179.4047 64.1435 -175.1925 -57.7157 -174.2698 -53.6057 63.871 -58.1885 62.4756 -180.0477 -0.0878 -179.8119 179.7564 0.0323 0.0155 179.5674 -179.7522 -0.2003 61.7699 -57.7245 -177.7964 -58.3397 -177.8341 62.094 -177.0842 63.4214 -56.6505 114.6408 -64.9599 -123.1489 57.2503 -3.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.720381 0.000000 7.242599 1.530845 0.000000 9.219129 1.542587 2.497360 0.000000 9.627680 1.542494 2.496323 2.528766 0.000000 9.187395 1.540507 2.553552 2.501204 2.501685 0.000000 4.636529 4.358203 2.827895 5.055222 5.051960 5.173602 0.000000 3.395794 5.863106 4.332828 6.509231 6.504819 6.636741 1.504941 0.000000 6.954880 2.532632 1.406533 3.026663 3.032304 3.859567 2.425662 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4.930193 2.176827 2.755562 3.900672 2.172759 3.255613 3.423971 1.097752 4.270937 4.377711 6.698451 6.062069 5.503099 6.038607 6.686941 5.476949 6.032364 4.669798 4.665517 2.622255 3.796966 4.996966 2.473884 2.713335 4.336764 0.000000 3.913586 7.157433 5.774427 7.214669 7.967147 8.155814 3.537650 2.860369 4.877733 5.654095 2.204337 3.691029 4.667197 1.107258 2.753085 8.298457 6.783972 6.898872 7.593247 8.963565 8.208183 9.117727 7.935600 8.434938 3.828512 2.626550 5.353301 6.577370 3.115019 3.290174 5.044373 0.000000 4.459206 5.735439 4.433630 5.719247 6.764868 6.616992 2.763912 2.812274 3.806171 4.293040 2.189812 2.936963 3.543409 1.103516 3.467783 6.798435 5.443542 5.271664 6.554627 7.704329 7.095726 7.561930 6.289223 6.989606 3.837869 3.123341 4.407013 5.143493 2.553383 3.023916 4.024757 1.787561 0.000000 3.533687 7.432020 6.115692 7.400229 8.517145 8.174613 4.107878 3.550186 5.568622 5.747664 2.203115 4.581567 4.795504 1.104415 2.783388 8.458507 7.165604 6.835608 8.336986 9.457824 8.799943 9.139611 7.719446 8.500160 4.367192 3.826656 6.186515 6.469135 2.525589 4.548149 4.930514 1.790834 1.790059 0.000000 2.067561 8.628970 7.102059 9.054693 9.349632 9.427158 4.282220 2.844184 6.392108 6.579876 2.226983 5.018888 5.252863 2.785807 1.124633 10.160926 8.774562 8.784957 9.078683 10.426008 9.308086 10.488097 9.215387 9.429214 3.101326 2.626960 7.074956 7.371262 3.115318 4.747437 5.182826 2.565027 3.798271 3.149358 0.000000 1.6183192 0.2272516 0.2206890 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= 185 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7674 LenP2D= 25310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.482026714211 -619.562534932137 -0.080508217925 -619.778151968898 -0.215617036761 -619.208949567120 0.569202401778 -619.785928588873 -0.576979021753 -619.848424183146 -0.062495594273 -619.848890257069 -0.000466073923 -619.848959261062 -0.000069003994 -619.848962645716 -0.000003384654 -619.849141233807 -0.000178588091 -619.849141197818 0.000000035990 -619.849141458331 -0.000000260514 -619.849141523017 -0.000000064686 -619.849141537423 -0.000000014406 -619.849141538256 -0.000000000833 -619.849141538348 -0.000000000092 -619.849141538348 0.000000000000 -619.849141538 17 6.172801724572e+02 -3.363376916221e+03 1.164773649072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58277946e-01 -8.31055851e-01 -3.17308828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 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 1 1 0.038729354 0.053408755 0.026034501 -0.002914040 0.002008220 0.001468540 -0.009833750 -0.001176649 0.001886003 -0.000987086 -0.002237012 0.001904329 -0.002038837 -0.000545004 -0.002664651 0.000588836 0.000323815 -0.000008147 0.008958436 -0.000168285 -0.006831903 0.001880900 0.004805222 -0.011694730 -0.002987234 -0.005972652 -0.001153890 -0.001718548 0.008201235 0.004175557 0.005938837 0.004235551 0.005243940 -0.000219040 -0.003594799 -0.001048702 0.001620562 0.003224577 0.001762701 -0.006289573 -0.006328362 0.005598983 -0.041319830 -0.034238081 -0.008760117 -0.007991230 0.000123288 0.000778398 0.002375031 -0.005723704 -0.003126157 0.003581349 0.001611651 0.005433607 0.002634481 -0.005826851 -0.002494664 -0.007624790 -0.000625575 0.002575997 0.001522726 0.005304618 -0.003762366 -0.006075439 -0.002918585 0.000225566 0.003418080 0.001482389 0.006134374 0.000970381 0.005671664 -0.004289205 0.000212084 -0.000536883 0.002589384 0.000275131 -0.001407416 0.001675818 -0.001948050 -0.003664222 -0.001108759 -0.002283817 0.001937280 0.001092771 0.006039598 -0.003435524 -0.007315774 0.003539553 -0.003943544 -0.003010029 0.003493151 0.004656425 0.000378759 0.003678830 -0.003848026 -0.005984448 -0.003290506 -0.000523831 0.000458973 0.003648655 -0.000170505 0.004240505 0.004415796 -0.010109179 -0.010405161 0.053408755 0.009652796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.857625121427 -619.857692316279 -0.000067194851 -619.857692564016 -0.000000247738 -619.857692684038 -0.000000120021 -619.857692741632 -0.000000057594 -619.857692753228 -0.000000011596 -619.857692753486 -0.000000000258 -619.857692753589 -0.000000000103 -619.857692753573 0.000000000016 -619.857692754 9 6.165199057440e+02 -3.338425123492e+03 1.152721772402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767574 -9.986727 -9.921930 -9.919017 -9.915735 -9.913010 -9.912165 -9.905587 -9.904265 -9.903404 -9.902731 -9.896423 -9.884482 -9.884260 -9.883962 -0.958025 -0.785380 -0.751855 -0.729951 -0.676765 -0.674820 -0.622462 -0.617551 -0.615881 -0.584016 -0.545823 -0.534178 -0.511655 -0.493177 -0.446088 -0.425710 -0.418566 -0.407838 -0.398212 -0.392076 -0.390552 -0.379315 -0.377095 -0.371889 -0.361477 -0.348770 -0.344849 -0.330814 -0.330382 -0.324098 -0.319565 -0.317030 -0.312375 -0.302498 -0.300349 -0.287706 -0.282070 -0.275855 -0.226282 -0.214662 -0.201351 -0.077085 -0.039984 -0.034170 0.071856 0.083016 0.087838 0.099811 0.103642 0.104687 0.110315 0.114352 0.119452 0.120874 0.128287 0.130566 0.143409 0.148268 0.152285 0.158105 0.160795 0.164473 0.171454 0.172744 0.176484 0.180433 0.186302 0.192768 0.207943 0.210598 0.213652 0.222670 0.235598 0.235626 0.238068 0.259154 0.261768 0.272371 0.279004 0.279962 0.285817 0.291653 0.304164 0.310370 0.314413 0.314938 0.323550 0.337999 0.345488 0.353496 0.365927 0.368817 0.379949 0.388289 0.392384 0.397404 0.409150 0.413056 0.415891 0.426206 0.441070 0.446055 0.453033 0.454429 0.460371 0.467467 0.495868 0.504459 0.509235 0.514883 0.527666 0.542764 0.552549 0.593084 0.623491 0.632188 0.646185 0.657888 0.680437 0.713629 0.729639 0.733919 0.762255 0.772017 0.819008 0.833594 0.856682 0.881713 0.901928 0.922657 0.950682 0.958983 0.964816 0.976252 1.007411 1.014353 1.041462 1.052466 1.059538 1.083076 1.089333 1.098499 1.104245 1.138665 1.139511 1.140955 1.152025 1.154143 1.163974 1.183149 1.221087 1.254568 1.256733 1.288088 1.309957 1.363920 1.408654 1.459568 1.510546 1.641614 22.338269 22.454876 22.540320 22.573493 22.580696 22.593513 22.630194 22.631278 22.644683 22.657009 22.678349 22.714378 22.738490 22.798367 41.506607 29.117411 15.955693 15.960500 15.957372 15.955464 15.956777 15.955330 15.954375 15.954269 15.954175 15.954200 15.956996 15.956197 15.956637 15.956649 2.685347 1.446547 1.385536 1.416674 1.544246 1.581082 1.442487 1.342368 1.336233 1.575445 1.423730 1.518353 1.256334 1.269755 1.142473 1.163157 1.165568 1.291524 1.299067 1.222227 0.978176 1.139997 1.452006 1.195573 1.577813 0.962696 1.219807 1.223394 1.229527 1.320844 1.084894 1.441029 1.234248 1.286230 1.231456 1.236587 1.429978 1.383133 1.134606 1.415983 2.071777 2.050311 1.376168 1.479184 1.056054 1.481460 1.076532 1.129706 1.085214 1.178643 1.063738 1.178379 1.084776 1.111311 1.088897 1.256000 1.272911 1.337642 1.120256 1.153909 0.949642 1.077998 1.172022 1.154023 1.108049 1.210922 1.029207 1.287165 1.166126 1.229814 1.281088 1.143613 1.505600 1.344601 1.326059 1.208593 1.846991 1.354796 1.413903 1.501089 1.137283 1.279600 1.543002 1.300130 1.299164 1.570462 1.781978 1.759521 1.606605 1.632500 1.872729 1.687112 1.719711 1.073983 1.979822 2.013105 2.251230 2.159694 2.204852 2.045816 1.841978 2.321065 1.888250 2.120470 2.108072 1.867855 1.993391 2.047764 3.283315 2.202100 1.908146 1.790772 1.865339 2.559934 2.619049 2.507109 2.415422 2.256742 1.988966 2.230925 2.345308 2.231889 2.284274 2.340436 2.521078 2.531293 2.837635 2.955833 2.843113 2.878970 3.173519 3.116813 2.961869 3.043304 2.941495 2.915193 2.973866 2.802329 2.847390 2.672633 2.687582 2.849235 2.647686 2.702919 2.663754 2.661139 2.720658 2.627195 2.654015 2.649385 2.734170 2.608163 2.590650 2.690658 3.025366 2.765046 2.829440 3.054925 2.991892 4.999947 57.408656 57.407446 57.411857 57.405107 57.409703 57.401299 57.398087 57.397729 57.390341 57.385877 57.391229 57.388523 57.399112 57.383256 105.846478 6.165199057440D+02 PT1732.200S Sat Jan 6 04:18:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.146085 0.157821 0.492554 -0.718318 -0.717781 -0.769579 0.521415 -0.622391 -0.406372 -0.430249 -0.104929 -0.471449 -0.433295 -0.734586 -0.113082 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13257 0.85913 0.98265 0.85327 1.23196 1.05934 1.06502 0.36342 0.27407 0.35628 1.17439 0.81396 0.72526 0.51501 0.84723 0.86013 0.85445 0.05746 0.00241 0.01089 1.17444 0.81389 0.75400 0.44029 0.89514 0.89023 0.78053 -0.13595 -0.21923 0.12318 1.17429 0.81426 0.72595 0.69934 0.91780 0.88018 0.89734 0.22061 0.17116 0.19839 1.17429 0.81426 0.72598 0.69907 0.90103 0.91999 0.87432 0.19645 0.24147 0.15125 1.17426 0.81424 0.72365 0.71622 0.91002 0.88534 0.90758 0.24023 0.16449 0.21231 1.17440 0.81398 0.75464 0.40290 0.88927 0.89618 0.79438 -0.13957 -0.20641 0.11297 1.17428 0.81414 0.72082 0.71010 0.86036 0.93695 0.87173 0.10130 0.27960 0.13462 1.17437 0.81399 0.74965 0.55169 0.91649 0.90745 0.79326 0.10570 0.17689 0.21588 1.17437 0.81397 0.74817 0.58434 0.91483 0.90825 0.79323 0.05716 0.17823 0.25066 1.17434 0.81409 0.73170 0.55874 0.85500 0.89454 0.87341 0.03583 0.07463 0.09898 1.17439 0.81399 0.74906 0.56953 0.91764 0.89925 0.79601 0.11870 0.16317 0.25364 1.17438 0.81398 0.74835 0.56759 0.91717 0.90605 0.79135 0.11933 0.16021 0.21641 1.17424 0.81435 0.72351 0.70786 0.93501 0.85924 0.91344 0.24240 0.13252 0.20984 1.17471 0.81386 0.79979 0.46561 0.89580 0.80705 0.74847 0.10838 0.11286 0.16036 0.51095 0.28060 0.51328 0.27239 0.51064 0.26660 0.51322 0.27208 0.51096 0.28114 0.51061 0.26606 0.51130 0.27183 0.51147 0.27172 0.51151 0.27212 0.51188 0.25717 0.51297 0.27696 0.51787 0.25678 0.51880 0.23415 0.51299 0.23678 0.51689 0.25401 0.51614 0.25153 0.50894 0.28901 0.50849 0.23903 0.51026 0.25826 0.50997 0.33554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.177698 0.138810 0.483472 -0.699322 -0.698111 -0.748342 0.507267 -0.603891 -0.405357 -0.423215 -0.111259 -0.455375 -0.414800 -0.712403 -0.086894 0.208444 0.214333 0.222763 0.214699 0.207907 0.223336 0.216867 0.216809 0.216366 0.230943 0.210064 0.225349 0.247057 0.250236 0.229107 0.232334 0.202044 0.252479 0.231482 0.154498 0.00000 -1.18696384e+00 -8.30855330e-01 -2.17630235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0170 -2.1118 -0.5532 3.7240 -107.0537 -91.5015 -93.1072 -11.8800 -5.9034 1.2560 -9.8329 5.7193 4.1136 -11.8800 -5.9034 1.2560 -135.9823 -15.1280 -0.2021 -6.7418 -76.2377 -23.6537 17.0698 -6.7133 -6.9537 -8.0438 -6509.3354 -656.8568 -484.7105 -527.1907 -139.8986 -155.0949 0.1234 13.2215 -13.1198 -1156.3619 -1022.0220 -189.5813 -39.9940 -4.1830 -52.0173 0 -619.8576928 4.93E-9 3.551E-5 -7.3105286,4.2521714,3.0583572,-8.8325177,-4.3890365,0.9337992 C01 [X(C14H20O1)] -1.1869638 -0.8308553 -0.2176302 @ 0.000000018 -0.000001064 -0.000025120 -0.000083009 -0.000014295 0.000005183 0.000073133 0.000014903 -0.000005924 0.000006185 0.000044096 -0.000020806 0.000032439 0.000031812 0.000050030 0.000001144 -0.000037363 -0.000026133 -0.000060235 -0.000006636 0.000016070 0.000105223 0.000013053 0.000034265 0.000017796 0.000002104 -0.000007959 0.000014693 0.000001784 0.000001527 -0.000139598 -0.000079457 0.000047511 0.000001033 0.000019125 -0.000013681 -0.000005367 0.000000657 0.000013524 0.000023825 0.000090203 -0.000081423 0.000056822 0.000070185 0.000100804 -0.000037041 -0.000007964 0.000009961 -0.000003221 -0.000011970 -0.000015091 0.000009278 -0.000000260 0.000006073 0.000001789 -0.000008793 -0.000013938 -0.000032774 0.000001192 -0.000001475 0.000002631 0.000021235 -0.000010699 -0.000024819 -0.000006751 0.000009540 0.000027685 0.000003785 0.000013556 -0.000009883 0.000009855 -0.000006836 -0.000036861 -0.000016448 -0.000028474 -0.000013239 -0.000016308 -0.000015675 -0.000000666 0.000000143 -0.000006283 0.000007160 0.000001511 0.000013230 0.000010135 0.000022965 0.000017982 0.000001819 -0.000005365 -0.000018174 0.000009302 0.000003984 0.000013112 0.000008097 -0.000027779 -0.000011626 -0.000020270 -0.000006651 0.000014933 -0.000006814 -0.000037909 0.000026787 0.000063589 -0.000067577 -0.000084772 184.14919999999995 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000228987 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-485.inp" -scrdir="/scratch/" chk=000228987-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228987 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000080 0.083289 0.029227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.3257469800 190 440 190 56 56 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.982641 0.000000 7.481858 1.547253 0.000000 9.508418 1.558908 2.534270 0.000000 9.893541 1.559002 2.533650 2.542215 0.000000 9.464797 1.550578 2.573992 2.519196 2.520205 0.000000 4.786060 4.433829 2.886945 5.153497 5.151482 5.246151 0.000000 3.474413 5.955134 4.408221 6.620787 6.627919 6.723190 1.521447 0.000000 7.144169 2.571399 1.421596 3.086511 3.093349 3.900447 2.462733 3.864640 0.000000 6.610748 2.607085 1.419004 3.663860 3.652904 2.920017 2.465225 3.859035 2.422923 0.000000 2.470263 6.702522 5.203049 7.130411 7.623434 7.370840 2.572913 1.571202 4.753274 4.562175 0.000000 5.907778 3.881363 2.472009 4.401952 4.406305 5.044381 1.418098 2.567137 1.410480 2.806818 3.552192 0.000000 5.246410 3.905491 2.469697 4.825403 4.816280 4.331235 1.416384 2.553989 2.803032 1.412742 3.288168 2.424743 0.000000 3.527556 6.687922 5.300103 6.779901 7.660745 7.528267 3.121899 2.584981 4.644194 4.996677 1.549205 3.551999 3.999526 0.000000 1.253792 8.171704 6.650917 8.639459 9.018704 8.820080 3.878725 2.508289 6.144888 5.956897 1.521043 4.849265 4.605117 2.505140 0.000000 10.592761 2.201429 3.501666 1.106313 2.783394 2.737840 6.227368 7.708445 4.111235 4.583058 8.228456 5.465436 5.829953 7.868280 9.739725 0.000000 9.457850 2.218875 2.797666 1.104702 2.802639 3.500888 5.076305 6.474266 2.802276 4.096079 7.011602 4.077707 5.056175 6.503546 8.487129 1.786900 0.000000 9.092132 2.208730 2.790782 1.105410 3.515179 2.785351 5.097901 6.495042 3.409226 3.615857 6.769417 4.530758 4.689072 6.349373 8.288965 1.792382 1.786356 0.000000 9.847080 2.217903 2.791394 2.805923 1.104655 3.501161 5.066109 6.473376 2.803514 4.079523 7.517898 4.075055 5.039538 7.433991 8.875088 3.150806 2.613359 3.825826 0.000000 10.943278 2.201540 3.501200 2.779272 1.106308 2.742985 6.225537 7.714450 4.114006 4.576278 8.662543 5.467078 5.823875 8.643651 10.080353 2.561517 3.138409 3.798442 1.787749 0.000000 9.779355 2.208401 2.793007 3.514865 1.105354 2.782643 5.099840 6.513342 3.425615 3.598910 7.644284 4.544390 4.676551 7.893782 8.963338 3.799366 3.825430 4.379459 1.786016 1.792989 0.000000 10.555671 2.184352 3.522619 2.734694 2.740673 1.105384 6.298324 7.791227 4.735861 4.018267 8.435399 5.980747 5.430794 8.515172 9.898224 2.486752 3.748236 3.115988 3.754913 2.497864 3.119033 0.000000 9.081500 2.213602 2.856782 2.781193 3.505376 1.105790 5.230725 6.639684 4.207049 2.872212 7.064923 5.206022 4.201397 7.196108 8.518698 3.092915 3.815985 2.590117 4.385126 3.766349 3.811286 1.784344 0.000000 9.376342 2.213846 2.861604 3.504603 2.777789 1.105797 5.237290 6.653100 4.215029 2.871018 7.427588 5.214718 4.203045 7.801907 8.800315 3.759691 4.385402 3.815827 3.811251 3.092984 2.582409 1.783962 1.793493 0.000000 3.330388 6.424132 4.899029 7.279902 7.024997 7.028661 2.164285 1.107439 4.553503 4.134613 2.187203 3.364351 2.765854 3.522298 2.671719 8.336907 7.236288 7.189418 6.963848 8.114111 6.743833 8.116316 6.966055 6.787928 0.000000 3.872675 6.424207 4.909260 7.020613 6.919451 7.370000 2.168439 1.107845 4.076553 4.622768 2.194341 2.674994 3.447407 2.801711 2.753317 8.103532 6.710702 6.995600 6.593565 8.014222 6.826350 8.397812 7.392363 7.332537 1.782469 0.000000 8.018394 2.765695 2.183965 2.928750 2.940355 4.279249 3.443662 4.728644 1.096502 3.424584 5.597541 2.162418 3.899279 5.279934 6.949394 3.834476 2.304556 3.465285 2.315217 3.838895 3.488142 4.919429 4.713166 4.720667 5.475498 4.749217 0.000000 7.144754 2.829982 2.182569 3.950138 3.930478 2.521319 3.442140 4.714773 3.424472 1.094049 5.299124 3.900521 2.161256 5.823998 6.643341 4.702315 4.620417 3.826869 4.597672 4.689338 3.791800 3.603804 2.302576 2.288544 4.836835 5.569308 4.345072 0.000000 2.595908 6.535783 5.098601 6.999041 7.600522 6.987176 2.794927 2.193943 4.949327 4.234211 1.105717 3.953632 3.006108 2.190615 2.141690 8.066186 7.045425 6.532174 7.651396 8.598271 7.606670 8.059015 6.554238 7.019625 2.531107 3.099962 5.892528 4.784463 0.000000 5.993866 4.744027 3.458382 5.089485 5.095209 6.022758 2.177454 2.775450 2.172787 3.904090 3.715809 1.097350 3.422969 3.488296 4.823626 6.124328 4.556537 5.259781 4.556099 6.126171 5.276330 6.901112 6.221863 6.230685 3.664943 2.439156 2.478092 4.997843 4.374223 0.000000 4.770824 4.778624 3.455107 5.735163 5.718986 4.930193 2.176827 2.755562 3.900672 2.172759 3.255613 3.423971 1.097751 4.270937 4.377711 6.698450 6.062070 5.503100 6.038608 6.686941 5.476949 6.032364 4.669798 4.665518 2.622255 3.796967 4.996966 2.473884 2.713335 4.336764 0.000000 3.913585 7.157434 5.774427 7.214669 7.967147 8.155815 3.537651 2.860368 4.877733 5.654095 2.204337 3.691029 4.667197 1.107258 2.753085 8.298457 6.783972 6.898872 7.593247 8.963565 8.208182 9.117726 7.935600 8.434938 3.828512 2.626549 5.353302 6.577370 3.115019 3.290175 5.044373 0.000000 4.459205 5.735439 4.433630 5.719247 6.764867 6.616992 2.763912 2.812274 3.806171 4.293039 2.189812 2.936962 3.543409 1.103516 3.467783 6.798434 5.443542 5.271664 6.554627 7.704329 7.095726 7.561929 6.289223 6.989607 3.837868 3.123340 4.407013 5.143493 2.553383 3.023917 4.024757 1.787561 0.000000 3.533687 7.432020 6.115692 7.400228 8.517144 8.174613 4.107878 3.550186 5.568622 5.747664 2.203114 4.581566 4.795504 1.104415 2.783388 8.458506 7.165604 6.835608 8.336986 9.457823 8.799942 9.139610 7.719446 8.500160 4.367191 3.826655 6.186515 6.469135 2.525589 4.548149 4.930514 1.790833 1.790059 0.000000 2.067560 8.628970 7.102058 9.054693 9.349631 9.427158 4.282220 2.844183 6.392108 6.579875 2.226983 5.018887 5.252863 2.785807 1.124633 10.160925 8.774562 8.784957 9.078683 10.426008 9.308085 10.488096 9.215386 9.429214 3.101325 2.626960 7.074956 7.371261 3.115318 4.747437 5.182826 2.565026 3.798270 3.149358 0.000000 C14H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,4,5,6,12,13,9,10,8,15,11,7,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3,13.3,15.1/rA:35O1CC3CCCC3CC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s3;s3;s8;s7s9;s7s10;s11;s1s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6183190 0.2272516 0.2206890 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= 8515 NPrTT= 42570 LenC2= 7674 LenP2D= 25310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.509906798506 -619.634567912142 -0.124661113636 -619.755617884386 -0.121049972244 -618.893860925386 0.861756959000 -619.757470476825 -0.863609551439 -619.857316951761 -0.099846474936 -619.857475091509 -0.000158139748 -619.857592141153 -0.000117049644 -619.857599453952 -0.000007312799 -619.857661539534 -0.000062085582 -619.857661178378 0.000000361156 -619.857661797012 -0.000000618634 -619.857661824945 -0.000000027933 -619.857661850731 -0.000000025786 -619.857661852755 -0.000000002023 -619.857661852804 -0.000000000050 -619.857661852810 -0.000000000005 -619.857661853 17 6.165200970868e+02 -3.338425377512e+03 1.152721871592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 2.99D+02 7.47D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 6.97D+01 1.53D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.89D-01 3.95D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 6.07D-05 9.28D-04. 49 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 4.71D-09 6.08D-06. 4 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.98D-13 4.11D-08. 2 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 1.81D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.787 5.580 140.863 -7.212 7.222 109.164 326.315 22.913 282.437 -16.924 29.183 176.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.400S Sat Jan 6 04:26:48 2018 -18.76757 -9.98673 -9.92193 -9.91902 -9.91573 -9.91300 -9.91217 -9.90559 -9.90426 -9.90341 -9.90273 -9.89642 -9.88447 -9.88425 -9.88396 -0.95803 -0.78538 -0.75185 -0.72995 -0.67677 -0.67482 -0.62246 -0.61754 -0.61588 -0.58402 -0.54582 -0.53418 -0.51166 -0.49317 -0.44609 -0.42570 -0.41856 -0.40784 -0.39821 -0.39208 -0.39054 -0.37932 -0.37709 -0.37189 -0.36148 -0.34877 -0.34485 -0.33082 -0.33038 -0.32410 -0.31956 -0.31703 -0.31237 -0.30250 -0.30035 -0.28771 -0.28207 -0.27585 -0.22628 -0.21466 -0.20135 -0.07708 -0.03998 -0.03417 0.07186 0.08302 0.08784 0.09981 0.10364 0.10469 0.11032 0.11436 0.11946 0.12088 0.12829 0.13057 0.14341 0.14827 0.15229 0.15811 0.16081 0.16448 0.17146 0.17274 0.17648 0.18043 0.18630 0.19277 0.20795 0.21060 0.21366 0.22268 0.23560 0.23563 0.23808 0.25916 0.26178 0.27238 0.27900 0.27997 0.28583 0.29166 0.30417 0.31036 0.31441 0.31494 0.32356 0.33802 0.34549 0.35351 0.36593 0.36881 0.37996 0.38829 0.39240 0.39741 0.40914 0.41307 0.41590 0.42620 0.44107 0.44605 0.45305 0.45443 0.46037 0.46747 0.49586 0.50445 0.50923 0.51490 0.52764 0.54276 0.55256 0.59309 0.62350 0.63217 0.64618 0.65790 0.68042 0.71363 0.72963 0.73394 0.76224 0.77205 0.81901 0.83360 0.85669 0.88172 0.90196 0.92267 0.95067 0.95898 0.96482 0.97626 1.00740 1.01435 1.04144 1.05247 1.05954 1.08307 1.08933 1.09851 1.10425 1.13867 1.13953 1.14095 1.15203 1.15414 1.16398 1.18316 1.22109 1.25456 1.25673 1.28808 1.30999 1.36392 1.40867 1.45955 1.51054 1.64161 22.33827 22.45488 22.54032 22.57349 22.58070 22.59351 22.63019 22.63128 22.64468 22.65700 22.67835 22.71438 22.73850 22.79837 41.50661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.177688 0.138898 0.483323 -0.699259 -0.698191 -0.748209 0.507466 -0.603829 -0.405460 -0.423009 -0.111189 -0.455625 -0.414704 -0.712514 -0.086906 0.208415 0.214309 0.222753 0.214706 0.207929 0.223345 0.216835 0.216771 0.216322 0.230934 0.209996 0.225346 0.247022 0.250227 0.229119 0.232324 0.202055 0.252495 0.231506 0.154489 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.177688 0.138898 0.483323 -0.053782 -0.052211 -0.098282 0.507466 -0.162900 -0.180114 -0.175986 0.139038 -0.226506 -0.182380 -0.026457 0.067583 0.00000 -1.23324575e+00 -7.85386398e-01 -9.46694263e-02 2.13786689e+02 5.58016938e+00 1.40863289e+02 -7.21150083e+00 7.22206500e+00 1.09164249e+02 -12.8010 -8.6917 -0.0008 -0.0006 0.0005 5.5271 25.9401 37.9170 49.3850 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5845 37.8898 49.2226 50.7801 61.8992 121.0928 187.1837 198.9495 208.5426 232.7561 244.9946 253.1055 290.8905 315.7149 319.8590 333.0149 339.2144 363.4050 373.8196 405.3753 425.5457 457.6941 511.9991 532.7626 577.1383 638.1507 662.3331 745.0012 799.1615 828.2621 838.8474 848.1377 864.6458 895.9533 909.8870 917.4654 931.2808 943.3676 947.9435 957.6187 971.2863 1009.9335 1020.2881 1025.5941 1061.5393 1089.8873 1109.1737 1128.2443 1140.2075 1197.9439 1204.3591 1208.3809 1215.9301 1222.6766 1255.6924 1272.1214 1308.4169 1320.1388 1322.4641 1371.7165 1375.3757 1375.8126 1383.7498 1393.1014 1403.3985 1406.5200 1460.1359 1464.9308 1468.3235 1469.1997 1476.4316 1479.1724 1481.0406 1487.0518 1496.2388 1507.4601 1576.2726 1621.5139 1643.7457 2834.4453 2972.6165 2973.6081 2978.1644 2978.5307 2980.8156 3026.5073 3043.3865 3067.6217 3068.5352 3070.7532 3075.0056 3077.0297 3078.6467 3082.0380 3091.2344 3109.8332 3113.5720 3135.4089 3156.4619 3.5517 4.5257 3.7904 4.0642 3.7255 3.5301 2.2805 1.1876 1.1127 2.5480 2.2232 1.2106 2.8756 1.0585 2.4822 2.5572 2.7995 2.3363 2.2348 2.8216 3.5560 2.8407 3.0161 3.5301 2.4611 6.8687 3.9654 3.4976 3.4023 1.9617 2.6957 1.2644 2.0320 1.3990 1.8907 1.7448 1.6409 1.2061 2.0448 1.3581 1.3814 2.6722 1.5284 1.3870 1.6310 2.7478 2.5047 1.4273 2.1469 1.1615 2.9801 1.3473 2.6131 2.3712 1.2711 3.1320 1.3042 1.4088 1.3914 4.1642 1.2171 1.1883 1.1936 1.2365 1.2020 2.8155 1.0510 1.0480 1.0650 1.0821 1.0656 1.0719 1.0530 1.0511 1.1156 2.1517 6.4635 6.3532 7.8926 1.0835 1.0348 1.0347 1.0395 1.0360 1.0558 1.0899 1.0981 1.1000 1.1000 1.1004 1.0977 1.0985 1.0995 1.0989 1.1000 1.0870 1.0891 1.0955 1.0937 0.0014 0.0038 0.0054 0.0062 0.0084 0.0305 0.0471 0.0277 0.0285 0.0813 0.0786 0.0457 0.1434 0.0622 0.1496 0.1671 0.1898 0.1818 0.1840 0.2732 0.3794 0.3506 0.4658 0.5903 0.4830 1.6480 1.0249 1.1438 1.2802 0.7929 1.1176 0.5359 0.8950 0.6617 0.9223 0.8653 0.8385 0.6324 1.0826 0.7338 0.7678 1.6058 0.9374 0.8596 1.0829 1.9231 1.8155 1.0705 1.6445 0.9820 2.5468 1.1591 2.2763 2.0886 1.1808 2.9863 1.3155 1.4466 1.4337 4.6165 1.3565 1.3253 1.3465 1.4139 1.3949 3.2817 1.3202 1.3251 1.3528 1.3762 1.3686 1.3818 1.3609 1.3695 1.4715 2.8809 9.4620 9.8421 12.5643 5.1286 5.3874 5.3906 5.4322 5.4152 5.5271 5.8820 5.9923 6.0989 6.1022 6.1137 6.1152 6.1278 6.1399 6.1504 6.1934 6.1936 6.2204 6.3455 6.4203 1.4977 2.0134 2.1485 0.8809 3.8724 0.3862 0.3274 0.1084 0.9193 1.2727 0.7546 0.1662 2.1208 0.0883 1.7524 2.1762 1.1192 0.9905 2.6037 0.0109 1.1265 0.1924 1.2287 9.8697 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