Gaussian 09 GINC-KIMIK2019 CBGUSER 000199139 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23453.inp" -scrdir="/scratch/" chk=000199139.chk nprocshared=4 mem=7GB #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 000199139 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 16 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 5 9 6 25 7 26 5 6 7 8 16 17 18 19 20 21 22 23 24 10 11 12 27 13 28 14 15 14 29 30 31 32 33 1.4504 1.3814 1.4313 0.9857 1.4342 0.979 1.5466 1.5516 1.5484 1.5337 1.107 1.1054 1.1051 1.1056 1.1029 1.109 1.0956 1.1024 1.0935 1.4075 1.3977 1.3972 1.0856 1.3988 1.091 1.4095 1.4941 1.3943 1.0907 1.0859 1.0993 1.0978 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 5 5 5 6 6 7 1 1 1 4 4 16 2 2 2 4 4 18 3 3 3 4 4 20 4 4 4 22 22 23 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 12 12 12 31 31 32 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 25 26 6 7 8 7 8 8 4 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 10 11 11 12 27 27 13 28 28 14 15 15 14 29 29 13 30 30 31 32 33 32 33 33 119.9509 109.2836 110.2617 110.7555 110.1144 108.2635 107.877 109.4818 110.3517 110.9206 100.8644 111.2122 111.8357 111.6339 109.9122 111.0752 103.0775 109.2138 111.7156 111.1851 110.2749 111.1337 109.3476 102.5824 111.9631 111.9802 109.4177 111.8429 110.1644 112.6108 106.1705 107.9687 107.7936 112.2528 125.4054 122.336 118.58 119.5938 121.8242 117.9642 121.5787 120.4563 119.9103 120.458 119.6316 121.0393 119.1521 119.8085 120.1696 119.7763 120.054 111.3736 112.8896 110.9646 107.1092 107.159 107.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 25 25 25 26 26 26 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 11 11 1 1 10 10 9 9 27 27 9 9 28 28 10 10 15 15 10 10 10 14 14 14 11 11 29 29 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 5 5 5 9 9 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 4 16 17 10 11 4 18 19 4 20 21 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 12 27 12 27 13 28 13 28 14 15 14 15 14 29 14 29 13 30 13 30 31 32 33 31 32 33 12 30 12 30 -93.9513 147.4395 30.9209 176.9088 -3.9556 72.1345 -168.0901 -50.8518 66.7282 -57.3764 -173.4417 -31.9084 79.8417 -156.5421 87.3268 -160.9231 -37.3069 -151.9508 -40.2006 83.4155 -59.2184 -173.7057 62.6256 -179.7929 65.7198 -57.9489 60.0931 -54.3942 -178.0629 51.1412 173.7479 -62.9304 172.1168 -65.2765 58.0452 -68.3186 54.288 177.6098 -170.5353 71.6363 -48.7342 68.6284 -49.2001 -169.5705 -49.9604 -167.7889 71.8407 178.894 -0.606 -0.2722 -179.7722 -178.791 1.523 0.2622 -179.4239 0.1813 -179.7198 179.6696 -0.2316 -0.1655 179.9052 179.5242 -0.4051 -0.0932 -179.9848 179.8088 -0.0829 -124.7843 -4.2429 115.9259 55.3143 175.8556 -63.9755 0.0855 179.9768 -179.9856 -0.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7402 LenP2D= 24661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00314 0.00318 0.00452 0.00816 0.00849 0.00986 0.01487 0.01556 0.02016 0.02026 0.02053 0.02074 0.02086 0.02110 0.02130 0.02138 0.03664 0.04684 0.04765 0.04986 0.05063 0.05357 0.05545 0.05604 0.05742 0.05832 0.06158 0.06860 0.07164 0.07269 0.11542 0.11742 0.11984 0.13972 0.14065 0.14364 0.15253 0.15495 0.15956 0.15972 0.15991 0.16000 0.16000 0.16002 0.16008 0.16056 0.16081 0.16174 0.16214 0.17642 0.21927 0.22314 0.23015 0.23479 0.23641 0.24938 0.25099 0.25684 0.27772 0.28943 0.29585 0.32325 0.32680 0.32813 0.32949 0.33058 0.33256 0.33320 0.33437 0.33558 0.33698 0.33778 0.33931 0.34172 0.34332 0.34699 0.34741 0.35160 0.35309 0.35792 0.39660 0.40026 0.41459 0.42090 0.43372 0.44709 0.45933 0.46351 0.47497 0.49640 0.51291 0.51488 RFO step: Lambda=-4.30833044D-08. 1 2 0.00046034 0.00000027 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.79794 2.67163 2.77003 1.87805 2.78377 1.87049 2.92859 2.95208 2.92955 2.92906 2.08479 2.08556 2.08601 2.09737 2.09999 2.08357 2.09191 2.08722 2.09289 2.67750 2.67388 2.66880 2.07006 2.67477 2.06901 2.68756 2.87178 2.66385 2.07096 2.07190 2.08998 2.08507 2.09111 2.10826 1.86209 1.90517 1.91383 1.93944 1.87145 1.87923 1.92273 1.93754 1.95795 1.82141 1.93759 1.90627 1.93130 1.90555 1.97028 1.83617 1.92454 1.92010 1.91337 1.89699 1.97164 1.93102 1.82223 1.91580 1.92829 1.89164 1.93656 1.91699 1.95863 1.88172 1.88987 1.87748 1.99912 2.17616 2.10787 2.10748 2.06786 2.10783 2.06335 2.13193 2.08767 2.07067 2.10841 2.10406 2.11821 2.07235 2.09258 2.09876 2.08854 2.09588 1.94056 1.94886 1.93962 1.88274 1.86855 1.88013 -1.83668 2.38487 0.33423 -2.93686 0.21424 1.25980 -2.92932 -0.88690 1.22089 -0.93483 -2.96646 -0.69981 1.31081 -2.87421 1.37567 -2.89689 -0.79872 -2.78726 -0.77663 1.32154 -0.69655 -2.74169 1.45635 -2.80881 1.42924 -0.65591 1.35919 -0.68595 -2.77110 1.03752 -3.08157 -0.99641 3.13365 -0.98544 1.09972 -1.04363 1.12047 -3.07755 -2.95972 1.24467 -0.84287 1.24174 -0.83706 -2.92460 -0.83826 -2.91706 1.27858 -3.13410 0.01382 -0.00160 -3.13686 3.13801 0.01946 0.00648 -3.11207 -0.00374 -3.13635 3.13138 -0.00124 -0.00614 -3.13735 3.11302 -0.01818 0.00410 -3.14035 3.13673 -0.00771 -2.18426 -0.08048 2.01933 0.96649 3.07027 -1.11311 0.00088 -3.13785 3.13196 -0.00676 0.00000 0.00002 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -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 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00010 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00012 -0.00016 0.00009 0.00001 -0.00006 0.00021 -0.00018 0.00003 -0.00016 0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00013 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00004 0.00009 -0.00002 0.00002 -0.00001 -0.00002 0.00007 0.00000 -0.00005 -0.00010 0.00011 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00102 0.00121 0.00127 -0.00095 -0.00121 0.00047 0.00058 0.00051 -0.00052 -0.00051 -0.00047 0.00014 -0.00005 -0.00009 0.00033 0.00014 0.00010 0.00022 0.00003 -0.00001 -0.00003 -0.00005 -0.00006 -0.00024 -0.00025 -0.00026 -0.00022 -0.00024 -0.00025 -0.00019 -0.00023 -0.00018 -0.00006 -0.00010 -0.00005 -0.00002 -0.00006 -0.00001 0.00026 0.00017 0.00025 0.00034 0.00025 0.00034 0.00026 0.00018 0.00026 -0.00029 -0.00024 -0.00003 0.00001 0.00028 0.00037 0.00000 0.00009 0.00003 0.00006 -0.00001 0.00002 0.00003 0.00003 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00011 -0.00002 0.00005 0.00001 0.00004 -0.00013 -0.00008 0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00009 0.00001 -0.00008 0.00019 0.00004 -0.00008 -0.00006 -0.00001 0.00007 0.00018 -0.00016 -0.00011 -0.00004 0.00006 -0.00003 -0.00012 -0.00007 0.00009 -0.00002 0.00015 0.00012 -0.00009 0.00001 0.00007 -0.00004 -0.00008 0.00010 -0.00008 -0.00004 -0.00001 0.00007 -0.00006 0.00006 -0.00008 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00011 -0.00012 -0.00023 0.00052 0.00080 0.00040 0.00042 0.00050 -0.00128 -0.00139 -0.00126 -0.00045 -0.00025 -0.00027 -0.00048 -0.00028 -0.00030 -0.00036 -0.00016 -0.00018 0.00016 0.00026 0.00003 0.00002 0.00012 -0.00011 0.00012 0.00022 -0.00001 0.00050 0.00052 0.00044 0.00047 0.00049 0.00041 0.00034 0.00036 0.00028 0.00012 0.00011 0.00026 0.00022 0.00021 0.00036 0.00037 0.00036 0.00051 0.00024 0.00021 -0.00004 -0.00007 -0.00025 -0.00018 0.00005 0.00012 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00004 -0.00009 -0.00011 0.00003 0.00005 0.00001 0.00003 -0.00037 -0.00035 -0.00037 -0.00035 -0.00034 -0.00035 -0.00002 -0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00022 -0.00001 0.00002 0.00002 0.00003 -0.00013 -0.00011 0.00013 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00012 -0.00002 -0.00007 0.00031 -0.00013 0.00000 -0.00005 -0.00007 0.00029 0.00000 -0.00013 -0.00027 0.00001 0.00009 -0.00009 -0.00014 -0.00006 0.00022 -0.00002 0.00010 0.00005 -0.00010 -0.00001 0.00011 0.00004 -0.00010 0.00012 -0.00009 -0.00006 0.00006 0.00007 -0.00010 -0.00004 0.00004 0.00000 0.00002 0.00003 -0.00005 -0.00005 0.00008 -0.00003 -0.00001 -0.00003 0.00004 0.00007 -0.00005 -0.00002 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00091 0.00109 0.00104 -0.00043 -0.00041 0.00087 0.00099 0.00101 -0.00180 -0.00190 -0.00173 -0.00030 -0.00030 -0.00036 -0.00015 -0.00015 -0.00021 -0.00013 -0.00013 -0.00019 0.00012 0.00021 -0.00004 -0.00021 -0.00012 -0.00037 -0.00010 -0.00001 -0.00026 0.00031 0.00029 0.00026 0.00041 0.00039 0.00037 0.00031 0.00030 0.00027 0.00037 0.00028 0.00051 0.00056 0.00047 0.00070 0.00063 0.00054 0.00076 -0.00005 -0.00004 -0.00007 -0.00006 0.00003 0.00018 0.00005 0.00021 0.00002 0.00008 0.00001 0.00006 0.00001 0.00000 -0.00014 -0.00015 0.00004 0.00004 -0.00002 -0.00001 -0.00043 -0.00040 -0.00043 -0.00037 -0.00034 -0.00037 -0.00005 -0.00006 -0.00004 -0.00004 2.79788 2.67165 2.77024 1.87804 2.78379 1.87050 2.92862 2.95195 2.92944 2.92919 2.08478 2.08555 2.08599 2.09735 2.09999 2.08358 2.09189 2.08721 2.09289 2.67749 2.67387 2.66882 2.07004 2.67477 2.06902 2.68752 2.87180 2.66385 2.07096 2.07189 2.08996 2.08505 2.09110 2.10822 1.86197 1.90515 1.91376 1.93975 1.87133 1.87924 1.92268 1.93747 1.95824 1.82141 1.93747 1.90599 1.93132 1.90564 1.97019 1.83603 1.92448 1.92032 1.91335 1.89709 1.97169 1.93092 1.82221 1.91591 1.92834 1.89154 1.93667 1.91690 1.95857 1.88179 1.88994 1.87737 1.99908 2.17619 2.10788 2.10750 2.06788 2.10778 2.06330 2.13201 2.08765 2.07067 2.10838 2.10410 2.11827 2.07230 2.09257 2.09873 2.08858 2.09588 1.94058 1.94884 1.93958 1.88276 1.86856 1.88014 -1.83577 2.38596 0.33527 -2.93729 0.21383 1.26067 -2.92833 -0.88589 1.21908 -0.93674 -2.96819 -0.70012 1.31051 -2.87457 1.37552 -2.89704 -0.79893 -2.78739 -0.77676 1.32135 -0.69643 -2.74148 1.45631 -2.80902 1.42912 -0.65628 1.35908 -0.68597 -2.77136 1.03782 -3.08128 -0.99615 3.13406 -0.98504 1.10009 -1.04332 1.12077 -3.07728 -2.95935 1.24495 -0.84236 1.24230 -0.83660 -2.92391 -0.83763 -2.91653 1.27935 -3.13415 0.01379 -0.00167 -3.13692 3.13804 0.01964 0.00654 -3.11187 -0.00371 -3.13627 3.13139 -0.00117 -0.00613 -3.13735 3.11288 -0.01834 0.00413 -3.14031 3.13672 -0.00773 -2.18468 -0.08087 2.01890 0.96612 3.06993 -1.11349 0.00083 -3.13790 3.13192 -0.00681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001962 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087320e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 5 9 6 25 7 26 5 6 7 8 16 17 18 19 20 21 22 23 24 10 11 12 27 13 28 14 15 14 29 30 31 32 33 1.4806 1.4138 1.4658 0.9938 1.4731 0.9898 1.5497 1.5622 1.5503 1.55 1.1032 1.1036 1.1039 1.1099 1.1113 1.1026 1.107 1.1045 1.1075 1.4169 1.415 1.4123 1.0954 1.4154 1.0949 1.4222 1.5197 1.4096 1.0959 1.0964 1.106 1.1034 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 5 5 5 6 6 7 1 1 1 4 4 16 2 2 2 4 4 18 3 3 3 4 4 20 4 4 4 22 22 23 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 12 12 12 31 31 32 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 25 26 6 7 8 7 8 8 4 16 17 16 17 17 4 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 10 11 11 12 27 27 13 28 28 14 15 15 14 29 29 13 30 30 31 32 33 32 33 33 120.7942 106.6899 109.1583 109.6542 111.1219 107.2264 107.672 110.1643 111.0126 112.1823 104.3589 111.016 109.221 110.6555 109.1799 112.8887 105.2046 110.268 110.0136 109.628 108.6893 112.9666 110.6393 104.4058 109.7674 110.4831 108.3832 110.9566 109.8357 112.2212 107.8148 108.2815 107.5716 114.5409 124.6847 120.7722 120.7498 118.4796 120.7696 118.2212 122.1508 119.615 118.6409 120.8031 120.554 121.3642 118.737 119.8961 120.2503 119.6643 120.0852 111.186 111.6616 111.132 107.8728 107.0601 107.7234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 25 25 25 26 26 26 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 11 11 1 1 10 10 9 9 27 27 9 9 28 28 10 10 15 15 10 10 10 14 14 14 11 11 29 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 5 5 5 9 9 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 4 16 17 10 11 4 18 19 4 20 21 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 22 23 24 12 27 12 27 13 28 13 28 14 15 14 15 14 29 14 29 13 30 13 30 31 32 33 31 32 33 12 30 12 -105.2339 136.6431 19.15 -168.2695 12.275 72.1812 -167.8379 -50.8154 69.9516 -53.562 -169.9655 -40.0963 75.1038 -164.6799 78.8202 -165.9797 -45.7634 -159.698 -44.4978 75.7185 -39.9094 -157.0873 83.4426 -160.9327 81.8894 -37.5808 77.8756 -39.3023 -158.7724 59.4452 -176.5611 -57.0901 179.5448 -56.4615 63.0095 -59.7955 64.1983 -176.3308 -169.5795 71.3142 -48.293 71.1462 -47.9601 -167.5673 -48.029 -167.1353 73.2575 -179.5707 0.7921 -0.0919 -179.7291 179.795 1.1147 0.3715 -178.3087 -0.2142 -179.6997 179.4146 -0.0709 -0.3519 -179.7566 178.3628 -1.0419 0.2347 -179.9288 179.7215 -0.4419 -125.1486 -4.611 115.699 55.3757 175.9134 -63.7766 0.0504 -179.7854 179.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029380 0.000000 3.790723 4.909458 0.000000 2.469317 2.460337 2.460785 0.000000 1.450386 2.955202 2.864753 1.546596 0.000000 2.727285 1.431307 3.787322 1.551595 2.549551 0.000000 3.241882 3.788283 1.434152 1.548362 2.537012 2.505962 0.000000 3.730603 2.931519 3.031493 1.533745 2.496216 2.519355 2.530141 0.000000 1.381408 4.206348 3.866333 3.317599 2.452041 3.608278 3.494458 4.727915 0.000000 2.315621 4.742608 5.196137 4.449789 3.675282 4.326353 4.669224 5.892629 1.407537 0.000000 2.469665 5.183929 3.231300 3.653995 2.918845 4.326934 3.304620 4.982840 1.397734 2.457526 0.000000 3.610008 6.061940 5.871685 5.572601 4.855771 5.503554 5.486612 7.055687 2.411439 1.397228 2.823954 0.000000 3.704175 6.406621 4.249866 4.963809 4.313706 5.500622 4.393447 6.321774 2.396641 2.806909 1.398792 2.430206 0.000000 4.148568 6.784628 5.473291 5.783702 5.110091 6.004394 5.368129 7.236966 2.773435 2.429580 2.431441 1.409470 1.394283 0.000000 4.824126 6.976655 7.327030 6.857164 6.174647 6.561432 6.840343 8.344280 3.790484 2.510214 4.317955 1.494136 3.793031 2.510278 0.000000 1.983540 2.863506 3.777561 2.211592 1.107039 2.987690 3.492585 2.615297 3.213200 4.259070 3.850108 5.531798 5.223601 5.930000 6.750514 0.000000 2.117934 4.040954 2.384629 2.207797 1.105377 3.487977 2.641267 2.960076 2.613420 3.980662 2.558471 4.957023 3.916193 4.928555 6.375312 1.811333 0.000000 3.818347 1.996382 4.172603 2.213003 3.519929 1.105051 2.813236 2.743517 4.601947 5.279341 5.194576 6.370597 6.298418 6.817163 7.378601 3.935214 4.368366 0.000000 2.469414 2.076648 4.036583 2.206713 2.833603 1.105576 2.740348 3.492481 3.025255 3.501939 3.844985 4.594239 4.853805 5.172476 5.573815 3.444210 3.704233 1.813876 0.000000 4.222325 4.134477 2.078739 2.211588 3.510283 2.811238 1.102877 2.760121 4.502322 5.575793 4.315746 6.347841 5.284884 6.218758 7.636159 4.357204 3.681767 2.669628 3.155774 0.000000 3.041692 4.092095 1.994874 2.216436 2.834407 2.753728 1.108965 3.509212 2.897160 3.926377 2.643060 4.578295 3.546937 4.417234 5.904550 3.903331 2.927848 3.171207 2.522080 1.805368 0.000000 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13223 0.85944 0.93482 0.90436 1.02251 1.17882 1.26268 0.19371 0.38037 0.42097 1.13229 0.85954 0.94265 0.89529 1.16757 1.12430 1.16944 0.38711 0.37563 0.38625 1.13228 0.85955 0.94129 0.89807 1.12348 1.13256 1.20789 0.35075 0.37881 0.41781 1.17436 0.81397 0.73319 0.44249 0.86055 0.87383 0.85400 -0.03637 -0.04503 -0.00237 1.17439 0.81405 0.74146 0.66901 0.75180 0.93913 0.90482 0.07064 0.27272 0.14126 1.17439 0.81415 0.74120 0.63833 0.97329 0.76024 0.86129 0.24914 0.06322 0.12519 1.17439 0.81414 0.74005 0.64660 0.97826 0.76127 0.85670 0.29221 0.06640 0.10693 1.17420 0.81427 0.72170 0.71175 0.87412 0.93648 0.91859 0.14550 0.26744 0.21364 1.17443 0.81396 0.78017 0.26591 0.81270 0.93196 0.80684 -0.02603 -0.12542 0.14725 1.17430 0.81400 0.74607 0.55804 0.89542 0.93536 0.82146 0.17774 0.25815 0.24471 1.17425 0.81410 0.74509 0.52538 0.93172 0.90736 0.82825 0.12528 0.09107 0.25337 1.17440 0.81403 0.76163 0.35048 0.89005 0.92220 0.77683 -0.10037 -0.23728 0.14748 1.17439 0.81408 0.75498 0.52436 0.89503 0.94635 0.77714 0.00726 0.14652 0.20375 1.17432 0.81409 0.74770 0.53983 0.91226 0.91347 0.81645 0.19733 0.03645 0.24823 1.17416 0.81430 0.72481 0.72407 0.90718 0.91835 0.92404 0.18805 0.22554 0.22078 0.51523 0.23518 0.51153 0.24777 0.51654 0.27096 0.51550 0.26488 0.51877 0.26109 0.51409 0.23946 0.51409 0.26824 0.50614 0.22614 0.51675 0.27609 0.48645 0.15037 0.49314 0.16227 0.51700 0.22044 0.51074 0.18971 0.51905 0.25252 0.52051 0.24380 0.51091 0.25989 0.51411 0.25962 0.51025 0.25771 -0.7410 -1.2088 0.1635 1.4272 -81.6997 -95.8198 -89.5836 10.0571 -4.6781 -0.4578 7.3347 -6.7854 -0.5492 10.0571 -4.6781 -0.4578 32.8086 -45.8509 -13.5004 38.1231 -48.2082 -16.4487 -5.0532 -8.9607 4.5789 3.0655 -3479.4187 -1117.1930 -398.1079 182.7348 183.7740 117.7409 16.5098 213.9081 4.9637 -819.3083 -657.0390 -240.4322 -5.2450 41.1632 11.0623 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 0 192.12659999999994 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862638 0.000000 3.892940 5.009597 0.000000 2.515261 2.523954 2.521010 0.000000 1.480605 2.823366 3.022770 1.549743 0.000000 2.810173 1.465836 3.853435 1.562176 2.543748 0.000000 3.212019 3.814591 1.473105 1.550253 2.556654 2.512772 0.000000 3.804243 3.197818 3.024149 1.549992 2.495381 2.551905 2.555186 0.000000 1.413763 4.188962 4.040323 3.497342 2.516784 3.922100 3.636542 4.861039 0.000000 2.381223 4.827685 5.405301 4.716558 3.756052 4.802691 4.894201 6.118316 1.416874 0.000000 2.505502 5.183462 3.386666 3.801840 2.990270 4.602717 3.456918 5.051301 1.414957 2.461924 0.000000 3.698734 6.203538 6.125121 5.888600 4.963053 6.057646 5.798580 7.306846 2.459314 1.412268 2.862884 0.000000 3.761888 6.475437 4.437881 5.176027 4.398474 5.892379 4.641474 6.433685 2.428922 2.809358 1.415428 2.455540 0.000000 4.227829 6.912049 5.706215 6.069114 5.210888 6.516257 5.681095 7.430784 2.818555 2.437740 2.463231 1.422194 1.409647 0.000000 4.927776 7.165769 7.617103 7.217807 6.295320 7.185437 7.198498 8.652841 3.855139 2.549907 4.382557 1.519682 3.849782 2.555278 0.000000 2.054131 2.668341 3.935561 2.178191 1.103221 2.899516 3.494024 2.589033 3.262660 4.309724 3.909761 5.593167 5.279054 5.986995 6.814847 0.000000 2.140613 3.919407 2.591270 2.196895 1.103631 3.497846 2.704158 2.873096 2.633128 3.987499 2.604249 4.988442 3.955761 4.962427 6.415127 1.798642 0.000000 3.907341 2.053277 4.273377 2.199836 3.471602 1.103870 2.938740 2.641826 4.995397 5.877734 5.576439 7.104091 6.851294 7.522829 8.213640 3.728659 4.347959 0.000000 2.773732 2.123126 4.000473 2.199330 2.984545 1.109880 2.571797 3.484671 3.585857 4.296019 4.282014 5.443931 5.424003 5.922576 6.507041 3.568608 3.859342 1.798759 0.000000 4.152128 4.149817 2.135180 2.191682 3.517757 2.711205 1.111266 2.833671 4.629729 5.797913 4.477099 6.682473 5.570043 6.573249 8.026336 4.339583 3.760842 2.719700 2.748245 0.000000 2.911393 4.005921 2.047898 2.194362 2.785112 2.774246 1.102578 3.514629 2.998800 4.125147 2.809756 4.909772 3.859602 4.788392 6.277076 3.837091 2.950711 3.392718 2.394238 1.795387 0.000000 4.678817 3.772357 3.227687 2.203469 3.471756 2.900288 2.724151 1.106992 5.664740 6.917901 5.759077 8.063045 7.089639 8.126709 9.413437 3.671285 3.809821 2.584179 3.757459 2.556148 3.772369 0.000000 4.027280 2.828490 4.083821 2.187293 2.822638 2.693902 3.501298 1.104510 5.269802 6.406382 5.692983 7.694249 7.105056 7.987067 8.950361 2.485449 3.401653 2.718903 3.772847 3.761394 4.349615 1.787040 0.000000 4.129055 4.094471 2.856074 2.219785 2.667763 3.524868 2.943598 1.107507 5.032549 6.369517 5.009826 7.475408 6.350408 7.454788 8.882305 2.726344 2.625882 3.731468 4.373164 3.386375 3.909744 1.794760 1.784687 0.000000 2.178114 0.993820 5.098047 2.775451 2.569149 1.993264 3.988943 3.706638 3.473662 3.962379 4.625632 5.358943 5.855256 6.164961 6.268624 2.439643 3.654014 2.861505 2.301982 4.526588 3.971074 4.435932 3.431019 4.446089 0.000000 4.562019 5.298396 0.989819 2.787513 3.453588 4.169823 2.026529 2.749337 4.886395 6.277897 4.293212 7.058045 5.364002 6.653762 8.552907 4.180908 3.025913 4.400043 4.517604 2.365417 2.876686 2.772019 3.836456 2.407124 5.525678 0.000000 2.547055 4.479502 6.078366 4.947005 4.012338 4.748669 5.378787 6.307700 2.165112 1.095430 3.440743 2.185717 3.904428 3.440783 2.774876 4.352262 4.475313 5.805131 4.275235 6.216273 4.685624 7.126564 6.421073 6.673774 3.539014 6.892950 0.000000 2.812065 5.191944 2.412511 3.339861 2.725288 4.437288 2.825923 4.398635 2.202194 3.465449 1.094872 3.957302 2.175735 3.447069 5.476943 3.706101 2.080185 5.302525 4.288059 3.862610 2.445296 5.043791 5.170016 4.222851 4.809185 3.280974 4.356773 0.000000 4.661731 7.310599 4.497658 5.728293 5.065627 6.595701 4.984158 6.869243 3.419565 3.905246 2.167031 3.447852 1.095905 2.174419 4.728046 5.981027 4.452836 7.483219 6.158588 5.851317 4.278815 7.445595 7.643203 6.670374 6.766933 5.373014 5.000283 2.483457 0.000000 5.323947 7.989860 6.566000 7.118386 6.287164 7.568331 6.628581 8.471025 3.914940 3.432852 3.452840 2.183618 2.176862 1.096404 2.760416 7.066095 5.981017 8.554488 6.928861 7.478241 5.710614 9.137635 9.059313 8.460747 7.239273 7.512118 4.352745 4.344680 2.505499 0.000000 5.644489 7.781389 8.010863 7.765739 7.001066 7.670568 7.570605 9.255097 4.523309 3.310351 4.893489 2.178856 4.188932 2.847833 1.105968 7.618519 7.119430 8.643013 6.874763 8.308654 6.567480 9.929974 9.622412 9.527441 6.940775 8.978812 3.589605 5.961591 4.939231 2.763639 0.000000 4.884184 6.797358 7.986873 7.234455 6.330106 7.003520 7.400412 8.656115 4.072415 2.658316 4.899536 2.182828 4.637267 3.475494 1.103372 6.727390 6.620007 8.013602 6.342855 8.192124 6.522609 9.430542 8.831020 8.980741 5.875338 8.891780 2.422941 5.978263 5.605626 3.830340 1.785952 0.000000 5.580315 7.949743 8.240136 7.942996 6.878065 8.032601 7.961907 9.312266 4.481008 3.256061 4.889115 2.178631 4.223512 2.902782 1.106566 7.326693 6.886228 9.091308 7.433868 8.854605 7.087214 10.133066 9.592587 9.441161 7.018893 9.156197 3.499139 5.965201 4.996460 2.868401 1.779251 1.784737 0.000000 1.0584455 0.3306762 0.2719451 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= 182 182 182 182 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7341 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.510208590982 -692.595120451932 -0.084911860950 -692.793796216582 -0.198675764650 -692.806936634758 -0.013140418177 -692.816652392775 -0.009715758016 -692.817970513053 -0.001318120279 -692.817996511072 -0.000025998019 -692.818000571160 -0.000004060088 -692.818149196177 -0.000148625016 -692.818149411200 -0.000000215023 -692.818149488667 -0.000000077468 -692.818149698898 -0.000000210231 -692.818149702920 -0.000000004021 -692.818149703185 -0.000000000265 -692.818149703251 -0.000000000066 -692.818149703260 -0.000000000009 -692.818149703 16 6.900967032981e+02 -3.705336417394e+03 1.278421907693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91523040e-01 -4.75569743e-01 6.43152604e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003146336 0.009301811 0.005003680 -0.005860810 0.022616077 0.012370730 0.006915695 -0.023135543 0.009889557 -0.002550554 -0.002813269 -0.010954704 -0.004209470 0.007941302 0.007201339 0.000369173 -0.004293049 -0.003584665 0.009117982 0.006115054 -0.005909918 -0.004295498 0.005910187 0.001616086 0.005297832 0.010714954 -0.001933804 0.003020656 -0.008851632 -0.001150723 -0.007448914 -0.005298914 0.004468202 0.003726616 0.004651731 -0.002423212 0.002348199 -0.010979866 -0.000887148 0.003330940 -0.001864872 -0.001247377 0.009468876 0.007078755 -0.003454089 -0.007362217 -0.005888209 -0.000618456 -0.003942373 0.001631106 0.000934836 0.001679518 -0.006507347 -0.001597600 -0.000080853 -0.005517201 -0.003750233 -0.003090287 0.005551139 -0.004721468 -0.005033299 0.005032053 -0.001363985 -0.003960687 -0.002849064 -0.006173189 0.001473649 0.001111934 0.001456057 -0.000313037 -0.006122790 0.007130763 0.004459544 0.000814050 0.000978698 -0.008140974 -0.002666466 0.003615205 -0.000933645 0.005465178 0.000582008 -0.000746913 -0.002491664 -0.000942741 -0.000226583 -0.003577610 -0.000190146 0.005934230 -0.002458978 -0.002763195 0.001927387 -0.001324017 -0.004013840 -0.002027424 0.003508833 0.000761705 0.004299579 -0.000803673 0.001671627 0.023135543 0.005883362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.829510414958 -692.829518662254 -0.000008247296 -692.829518472471 0.000000189783 -692.829518790010 -0.000000317539 -692.829518791814 -0.000000001804 -692.829518794224 -0.000000002410 -692.829518794390 -0.000000000166 -692.829518794391 0.000000000000 -692.829518794 8 6.893723685648e+02 -3.664612378978e+03 1.258498135553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791457 -18.771594 -18.750207 -9.961813 -9.951397 -9.950282 -9.942118 -9.923931 -9.913886 -9.902701 -9.897914 -9.896313 -9.896295 -9.893385 -9.889785 -0.962765 -0.936424 -0.918215 -0.773453 -0.747707 -0.695197 -0.676245 -0.634303 -0.622939 -0.617115 -0.605475 -0.540546 -0.529640 -0.502045 -0.476138 -0.459329 -0.443594 -0.436005 -0.427900 -0.413028 -0.411468 -0.390420 -0.383459 -0.371280 -0.362906 -0.360540 -0.356873 -0.347583 -0.337982 -0.328699 -0.321808 -0.313736 -0.308820 -0.307351 -0.291212 -0.283588 -0.265121 -0.264507 -0.233425 -0.215424 -0.211238 -0.189300 -0.031194 -0.024066 0.020436 0.036527 0.073971 0.083425 0.095722 0.098033 0.101339 0.104162 0.113995 0.130300 0.132997 0.139186 0.140710 0.144481 0.153487 0.155608 0.157643 0.163004 0.167315 0.171689 0.181256 0.183482 0.188587 0.193810 0.199185 0.213829 0.219822 0.226159 0.236917 0.251949 0.253213 0.268296 0.272162 0.291568 0.294175 0.304348 0.315851 0.322628 0.334057 0.347372 0.351958 0.358600 0.363690 0.371357 0.375065 0.384016 0.387698 0.390437 0.396785 0.410021 0.413862 0.414892 0.418250 0.425844 0.431397 0.450960 0.470069 0.483352 0.498377 0.503691 0.525122 0.548038 0.562210 0.574562 0.613456 0.631634 0.636586 0.645259 0.657368 0.661956 0.693300 0.720386 0.772887 0.777364 0.799275 0.830790 0.846762 0.872318 0.891757 0.900615 0.902752 0.926556 0.938619 0.951002 0.974059 0.976783 1.000047 1.016288 1.020536 1.039827 1.069301 1.069812 1.086593 1.097600 1.104811 1.107673 1.140793 1.150881 1.174276 1.175600 1.192445 1.241430 1.262404 1.273439 1.283327 1.331097 1.383555 1.401803 1.493610 1.661887 1.722947 1.832997 22.298207 22.435936 22.541134 22.558310 22.589466 22.594314 22.618390 22.634019 22.657853 22.673150 22.703420 22.791344 41.477526 41.510356 41.573782 29.116488 29.118973 29.118672 15.957204 15.957877 15.958984 15.959377 15.958433 15.956785 15.955819 15.956371 15.953011 15.954985 15.955141 15.956134 2.505200 2.545563 2.546621 1.524513 1.548836 1.550850 1.651219 1.413821 1.603154 1.487314 1.702757 1.474114 1.597066 1.552311 1.341346 1.386253 1.286516 1.131889 1.378216 1.347258 1.531390 1.274080 1.292301 0.955534 1.334527 1.269958 1.371814 1.269899 1.171598 1.342679 1.517656 1.329510 1.467861 1.478825 1.927855 1.770147 1.662861 2.054085 2.143570 1.178505 2.254989 1.677472 1.393745 1.553371 1.532153 1.869325 2.016758 1.422031 1.255043 1.500664 1.179556 1.177291 1.293244 1.465802 1.432653 1.252943 1.299081 1.330645 1.170133 1.268773 1.479713 1.577938 1.320368 1.490379 1.138035 1.010074 1.493295 1.728955 1.293701 1.750399 1.569553 1.449974 1.132581 1.398022 1.385742 1.182774 1.391069 1.414803 1.549561 1.453485 1.599514 1.432918 1.733753 1.640327 1.932914 1.666815 1.868952 1.643599 1.718848 1.888484 1.871216 1.824236 2.131447 1.996884 1.657693 2.352227 1.979960 2.163282 2.072253 2.139303 1.679128 1.955087 1.784924 2.075724 2.138337 2.149123 2.149247 2.004616 2.081648 3.388398 2.124206 2.458782 2.163808 2.111272 2.462972 2.336547 2.613026 2.624054 2.512451 2.731616 2.983840 3.040777 3.077595 2.871800 2.746488 2.903484 3.066231 2.977544 2.977523 2.918869 2.887001 2.863891 2.923719 2.903096 2.542535 3.030517 2.696399 2.699621 2.715299 2.879169 2.728610 2.678377 2.626688 2.690769 2.917533 2.770130 2.760528 2.618379 2.851068 2.995753 2.975319 3.043791 3.011387 4.831596 4.696666 5.366462 57.408777 57.408615 57.408564 57.408267 57.397599 57.399654 57.399561 57.396814 57.388293 57.379433 57.395891 57.382862 105.850889 105.849200 105.840392 6.893723685648D+02 PT3012.300S Thu Nov 2 20:03:09 2017 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289912 -0.440085 -0.442484 0.331386 -0.479280 -0.400441 -0.436944 -0.777682 0.418215 -0.625250 -0.395874 0.500560 -0.243866 -0.400111 -0.821298 0.249592 0.240701 0.212501 0.219617 0.220140 0.246450 0.217670 0.267718 0.207161 0.363184 0.344587 0.262564 0.299552 0.228426 0.235688 0.229201 0.226273 0.232042 0.00000 -9.95028 -9.94212 -9.92393 -9.91389 -9.90270 -9.89791 -9.89631 -9.89629 -9.89339 -9.88979 -0.96276 -0.93642 -0.91822 -0.77345 -0.74771 -0.69520 -0.67625 -0.63430 -0.62294 -0.61712 -0.60548 -0.54055 -0.52964 -0.50204 -0.47614 -0.45933 -0.44359 -0.43601 -0.42790 -0.41303 -0.41147 -0.39042 -0.38346 -0.37128 -0.36291 -0.36054 -0.35687 -0.34758 -0.33798 -0.32870 -0.32181 -0.31374 -0.30882 -0.30735 -0.29121 -0.28359 -0.26512 -0.26451 -0.23343 -0.21542 -0.21124 -0.18930 -0.03119 -0.02407 0.02044 0.03653 0.07397 0.08342 0.09572 0.09803 0.10134 0.10416 0.11399 0.13030 0.13300 0.13919 0.14071 0.14448 0.15349 0.15561 0.15764 0.16300 0.16732 0.17169 0.18126 0.18348 0.18859 0.19381 0.19918 0.21383 0.21982 0.22616 0.23692 0.25195 0.25321 0.26830 0.27216 0.29157 0.29417 0.30435 0.31585 0.32263 0.33406 0.34737 0.35196 0.35860 0.36369 0.37136 0.37506 0.38402 0.38770 0.39044 0.39678 0.41002 0.41386 0.41489 0.41825 0.42584 0.43140 0.45096 0.47007 0.48335 0.49838 0.50369 0.52512 0.54804 0.56221 0.57456 0.61346 0.63163 0.63659 0.64526 0.65737 0.66196 0.69330 0.72039 0.77289 0.77736 0.79928 0.83079 0.84676 0.87232 0.89176 0.90062 0.90275 0.92656 0.93862 0.95100 0.97406 0.97678 1.00005 1.01629 1.02054 1.03983 1.06930 1.06981 1.08659 1.09760 1.10481 1.10767 1.14079 1.15088 1.17428 1.17560 1.19245 1.24143 1.26240 1.27344 1.28333 1.33110 1.38356 1.40180 1.49361 1.66189 1.72295 1.83300 22.29821 22.43594 22.54113 22.55831 22.58947 22.59431 22.61839 22.63402 22.65785 22.67315 22.70342 22.79134 41.47753 41.51036 41.57378 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 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13228 0.85945 0.93409 0.91713 1.01221 1.17253 1.25467 0.22327 0.39647 0.42924 1.13235 0.85949 0.94598 0.90687 1.08566 1.10546 1.24783 0.30432 0.38724 0.46701 1.13235 0.85950 0.94474 0.91181 1.11194 1.09202 1.23181 0.35147 0.36586 0.45228 1.17439 0.81397 0.73325 0.44003 0.85153 0.86693 0.85457 -0.01646 -0.03780 -0.01206 1.17442 0.81406 0.74178 0.67006 0.75956 0.93914 0.88232 0.07114 0.25041 0.14225 1.17442 0.81419 0.73887 0.64803 0.96150 0.75415 0.86271 0.23324 0.06729 0.13672 1.17443 0.81414 0.73883 0.65810 0.97207 0.74124 0.86529 0.27670 0.06836 0.12118 1.17424 0.81429 0.72089 0.72354 0.87406 0.92891 0.90645 0.15965 0.27684 0.20603 1.17449 0.81400 0.77791 0.29175 0.79864 0.91415 0.80958 -0.05353 -0.11539 0.17327 1.17433 0.81403 0.74583 0.56871 0.89352 0.93192 0.80934 0.15764 0.24796 0.25256 1.17430 0.81413 0.74627 0.54413 0.93411 0.89998 0.80880 0.12273 0.07860 0.26518 1.17444 0.81406 0.76038 0.37644 0.89072 0.91377 0.76133 -0.11968 -0.22823 0.17951 1.17442 0.81410 0.75484 0.53392 0.89821 0.94072 0.76188 -0.01030 0.14437 0.22567 1.17436 0.81411 0.74791 0.55358 0.91567 0.90797 0.79745 0.18426 0.03571 0.25372 1.17420 0.81432 0.72371 0.73188 0.89570 0.91290 0.92164 0.18364 0.22453 0.22350 0.51411 0.22813 0.51287 0.24860 0.51720 0.26678 0.51447 0.28302 0.51489 0.27329 0.51634 0.23498 0.50991 0.27624 0.50728 0.22921 0.51032 0.27543 0.47860 0.15341 0.48857 0.16410 0.51316 0.23614 0.50956 0.19531 0.51630 0.25908 0.51587 0.25447 0.50808 0.26330 0.51149 0.26350 0.50757 0.26093 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.331327 -0.442198 -0.453791 0.331642 -0.445143 -0.391122 -0.430356 -0.784880 0.415127 -0.595828 -0.388231 0.477256 -0.237833 -0.384744 -0.806036 0.257761 0.238527 0.216020 0.202510 0.211820 0.248677 0.213850 0.263512 0.214255 0.367984 0.347327 0.250700 0.295128 0.224619 0.229656 0.228618 0.225006 0.231493 0.00000 -2.87796112e-01 -6.20865556e-01 -2.05769364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7315 -1.5781 -0.0523 1.7402 -77.6458 -97.5201 -90.7164 10.9536 -2.9286 -2.0469 10.9816 -8.8927 -2.0889 10.9536 -2.9286 -2.0469 24.4835 -58.2000 -6.9546 42.0663 -49.5905 -16.6041 -4.8135 -10.1879 1.5681 6.3077 -3710.4118 -1160.5949 -361.7915 174.6818 182.9849 140.8101 -9.7458 207.1146 0.9845 -877.2682 -722.4356 -248.1864 -14.8568 50.9933 13.9892 0 -692.8295188 5.902E-9 1.995E-5 8.1645739,-6.6115078,-1.5530661,8.1437652,-2.1773556,-1.5218335 C01 [X(C12H18O3)] -0.2877961 -0.6208656 -0.0205769 @ -0.000009750 0.000007494 0.000012384 -0.000007229 0.000056931 0.000028848 -0.000003851 -0.000040801 -0.000018456 0.000060317 -0.000031396 -0.000027498 0.000002730 0.000013967 0.000004845 -0.000016079 -0.000091244 -0.000034720 -0.000036771 0.000070317 0.000027884 -0.000045459 -0.000016228 -0.000002376 0.000032591 -0.000029153 -0.000001031 -0.000018160 0.000015177 0.000006746 -0.000023095 0.000009699 0.000014434 0.000007122 -0.000020493 -0.000004380 0.000007358 0.000016234 -0.000002679 0.000008277 0.000007580 -0.000005560 0.000005157 0.000012235 -0.000009030 -0.000020495 0.000004761 -0.000008430 0.000009711 0.000008797 -0.000009666 0.000003132 0.000018175 0.000009689 0.000004696 0.000002034 0.000008046 0.000015683 -0.000016541 -0.000010404 0.000006860 -0.000001999 0.000000318 0.000004556 0.000001638 0.000007337 0.000004905 -0.000002607 0.000000188 0.000007818 0.000007974 0.000007925 0.000003197 -0.000005737 -0.000017137 0.000003185 0.000011301 0.000023512 0.000003184 -0.000006079 -0.000004656 -0.000001786 -0.000002855 -0.000006695 0.000000423 0.000000176 0.000005227 -0.000003197 0.000000094 0.000004850 0.000000403 0.000000038 0.000004724 -0.000002013 -0.000003496 -0.000004300 -0.000003420 0.000004005 0.000000063 192.12659999999994 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000199139 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1257.inp" -scrdir="/scratch/" chk=000199139-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199139 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 16 16 16 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 15.9949146 15.9949146 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 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 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| 0.000307 0.000059 0.145500 0.030140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.685400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.9123681714 186 432 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 192.12659999999994 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862638 0.000000 3.892939 5.009597 0.000000 2.515261 2.523954 2.521010 0.000000 1.480605 2.823366 3.022770 1.549743 0.000000 2.810173 1.465835 3.853436 1.562176 2.543747 0.000000 3.212018 3.814591 1.473106 1.550253 2.556653 2.512772 0.000000 3.804243 3.197818 3.024150 1.549992 2.495382 2.551905 2.555186 0.000000 1.413763 4.188962 4.040323 3.497342 2.516783 3.922100 3.636542 4.861038 0.000000 2.381224 4.827685 5.405301 4.716558 3.756051 4.802691 4.894201 6.118316 1.416874 0.000000 2.505502 5.183462 3.386666 3.801840 2.990269 4.602716 3.456917 5.051301 1.414957 2.461924 0.000000 3.698734 6.203538 6.125121 5.888600 4.963053 6.057646 5.798579 7.306847 2.459315 1.412269 2.862884 0.000000 3.761889 6.475437 4.437880 5.176027 4.398473 5.892379 4.641474 6.433685 2.428923 2.809359 1.415428 2.455541 0.000000 4.227830 6.912049 5.706215 6.069114 5.210888 6.516258 5.681095 7.430784 2.818556 2.437741 2.463231 1.422194 1.409647 0.000000 4.927776 7.165769 7.617102 7.217807 6.295319 7.185437 7.198497 8.652841 3.855139 2.549906 4.382557 1.519681 3.849782 2.555278 0.000000 2.054131 2.668341 3.935562 2.178191 1.103222 2.899516 3.494024 2.589034 3.262660 4.309724 3.909761 5.593168 5.279054 5.986995 6.814847 0.000000 2.140612 3.919408 2.591269 2.196896 1.103631 3.497846 2.704157 2.873096 2.633127 3.987498 2.604248 4.988441 3.955760 4.962427 6.415126 1.798643 0.000000 3.907341 2.053277 4.273377 2.199835 3.471602 1.103870 2.938740 2.641825 4.995396 5.877734 5.576439 7.104091 6.851294 7.522829 8.213639 3.728659 4.347958 0.000000 2.773731 2.123125 4.000473 2.199329 2.984544 1.109880 2.571797 3.484670 3.585857 4.296019 4.282014 5.443931 5.424003 5.922577 6.507040 3.568608 3.859341 1.798759 0.000000 4.152127 4.149817 2.135180 2.191682 3.517756 2.711205 1.111267 2.833670 4.629729 5.797913 4.477098 6.682474 5.570043 6.573250 8.026336 4.339583 3.760841 2.719699 2.748245 0.000000 2.911393 4.005921 2.047899 2.194362 2.785112 2.774247 1.102578 3.514630 2.998800 4.125148 2.809756 4.909773 3.859602 4.788393 6.277076 3.837092 2.950711 3.392718 2.394239 1.795387 0.000000 4.678817 3.772358 3.227688 2.203469 3.471756 2.900288 2.724152 1.106992 5.664740 6.917901 5.759077 8.063045 7.089639 8.126709 9.413437 3.671285 3.809821 2.584179 3.757459 2.556148 3.772369 0.000000 4.027280 2.828491 4.083821 2.187293 2.822639 2.693902 3.501298 1.104510 5.269802 6.406382 5.692983 7.694250 7.105056 7.987068 8.950361 2.485450 3.401654 2.718903 3.772847 3.761394 4.349616 1.787040 0.000000 4.129055 4.094471 2.856074 2.219785 2.667764 3.524867 2.943598 1.107507 5.032549 6.369517 5.009827 7.475408 6.350408 7.454789 8.882305 2.726344 2.625882 3.731468 4.373164 3.386375 3.909745 1.794759 1.784686 0.000000 2.178114 0.993820 5.098047 2.775451 2.569149 1.993264 3.988943 3.706638 3.473662 3.962379 4.625632 5.358943 5.855256 6.164961 6.268624 2.439644 3.654014 2.861505 2.301981 4.526587 3.971074 4.435932 3.431020 4.446089 0.000000 4.562019 5.298396 0.989819 2.787513 3.453588 4.169823 2.026529 2.749337 4.886395 6.277897 4.293212 7.058046 5.364002 6.653763 8.552906 4.180909 3.025913 4.400043 4.517604 2.365416 2.876686 2.772018 3.836456 2.407124 5.525678 0.000000 2.547054 4.479502 6.078365 4.947005 4.012337 4.748669 5.378786 6.307700 2.165111 1.095429 3.440742 2.185717 3.904427 3.440783 2.774876 4.352262 4.475312 5.805130 4.275235 6.216272 4.685623 7.126564 6.421073 6.673774 3.539014 6.892950 0.000000 2.812065 5.191944 2.412511 3.339862 2.725288 4.437289 2.825922 4.398635 2.202195 3.465449 1.094873 3.957303 2.175735 3.447069 5.476944 3.706102 2.080184 5.302525 4.288059 3.862610 2.445297 5.043791 5.170016 4.222851 4.809186 3.280975 4.356773 0.000000 4.661732 7.310599 4.497658 5.728294 5.065627 6.595702 4.984158 6.869244 3.419566 3.905247 2.167032 3.447853 1.095906 2.174419 4.728046 5.981028 4.452836 7.483219 6.158589 5.851317 4.278815 7.445596 7.643204 6.670375 6.766934 5.373015 5.000283 2.483458 0.000000 5.323948 7.989860 6.566000 7.118386 6.287164 7.568331 6.628581 8.471025 3.914941 3.432852 3.452840 2.183619 2.176862 1.096404 2.760417 7.066095 5.981016 8.554488 6.928861 7.478241 5.710613 9.137635 9.059314 8.460747 7.239273 7.512118 4.352745 4.344680 2.505498 0.000000 5.644489 7.781388 8.010862 7.765738 7.001065 7.670568 7.570604 9.255097 4.523309 3.310351 4.893488 2.178855 4.188932 2.847833 1.105968 7.618519 7.119429 8.643012 6.874763 8.308654 6.567480 9.929974 9.622412 9.527441 6.940774 8.978812 3.589604 5.961591 4.939231 2.763640 0.000000 4.884184 6.797357 7.986872 7.234455 6.330105 7.003520 7.400411 8.656115 4.072415 2.658316 4.899535 2.182827 4.637267 3.475494 1.103371 6.727390 6.620006 8.013601 6.342855 8.192124 6.522608 9.430542 8.831020 8.980741 5.875338 8.891780 2.422942 5.978263 5.605625 3.830340 1.785951 0.000000 5.580316 7.949743 8.240136 7.942997 6.878065 8.032602 7.961907 9.312266 4.481009 3.256061 4.889116 2.178631 4.223513 2.902782 1.106566 7.326693 6.886228 9.091308 7.433868 8.854606 7.087214 10.133066 9.592587 9.441162 7.018893 9.156198 3.499139 5.965202 4.996461 2.868402 1.779251 1.784736 0.000000 C12H18O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,8,13,14,11,10,6,7,5,12,9,4,2,3,1/E:(7,8)(13,14)/CRV:3.3,4.3,5.3,6.3,10.3,11.3/rA:33OOOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s4;s1;s9;s9;s10;s11;s12s13;s12;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s3;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0584455 0.3306762 0.2719451 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= 8001 NPrTT= 40272 LenC2= 7341 LenP2D= 24323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.539773465196 -692.613961880197 -0.074188415001 -692.801512750763 -0.187550870566 -692.818005426044 -0.016492675281 -692.827905873823 -0.009900447780 -692.829362855180 -0.001456981357 -692.829393154481 -0.000030299300 -692.829397688055 -0.000004533575 -692.829473928968 -0.000076240913 -692.829474330669 -0.000000401701 -692.829474294121 0.000000036549 -692.829474484718 -0.000000190598 -692.829474493579 -0.000000008861 -692.829474493973 -0.000000000394 -692.829474494031 -0.000000000058 -692.829474494014 0.000000000017 -692.829474494 16 6.893726988208e+02 -3.664613021567e+03 1.258498480081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.62D+02 8.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 6.48D+01 1.36D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 2.68D-01 6.08D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 5.78D-05 9.28D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 5.05D-09 8.89D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 2.76D-13 6.13D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 2.55D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.73D-15 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.124 -1.117 139.117 10.360 -0.268 92.248 295.964 6.282 267.279 24.772 1.512 147.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.600S Thu Nov 2 20:11:10 2017 -18.79146 -18.77160 -18.75020 -9.96180 -9.95137 -9.95028 -9.94211 -9.92393 -9.91387 -9.90269 -9.89791 -9.89630 -9.89628 -9.89338 -9.88978 -0.96277 -0.93643 -0.91821 -0.77345 -0.74770 -0.69519 -0.67624 -0.63431 -0.62293 -0.61711 -0.60548 -0.54054 -0.52964 -0.50204 -0.47613 -0.45934 -0.44359 -0.43600 -0.42790 -0.41303 -0.41146 -0.39042 -0.38345 -0.37128 -0.36291 -0.36053 -0.35687 -0.34758 -0.33798 -0.32870 -0.32181 -0.31373 -0.30881 -0.30735 -0.29122 -0.28359 -0.26512 -0.26451 -0.23343 -0.21541 -0.21124 -0.18929 -0.03118 -0.02405 0.02043 0.03654 0.07397 0.08342 0.09572 0.09803 0.10133 0.10417 0.11399 0.13029 0.13300 0.13919 0.14071 0.14449 0.15349 0.15562 0.15765 0.16301 0.16733 0.17170 0.18126 0.18350 0.18859 0.19382 0.19919 0.21383 0.21983 0.22616 0.23697 0.25197 0.25323 0.26831 0.27220 0.29159 0.29421 0.30437 0.31586 0.32266 0.33408 0.34739 0.35197 0.35864 0.36374 0.37136 0.37510 0.38404 0.38771 0.39045 0.39679 0.41003 0.41389 0.41490 0.41824 0.42587 0.43140 0.45100 0.47008 0.48335 0.49843 0.50371 0.52515 0.54808 0.56226 0.57458 0.61342 0.63165 0.63662 0.64525 0.65739 0.66194 0.69333 0.72040 0.77289 0.77738 0.79927 0.83079 0.84677 0.87233 0.89176 0.90062 0.90275 0.92657 0.93862 0.95101 0.97407 0.97681 1.00005 1.01630 1.02057 1.03986 1.06931 1.06981 1.08660 1.09762 1.10483 1.10778 1.14081 1.15090 1.17429 1.17562 1.19247 1.24143 1.26240 1.27345 1.28336 1.33111 1.38356 1.40182 1.49360 1.66188 1.72295 1.83299 22.29822 22.43594 22.54114 22.55832 22.58947 22.59433 22.61840 22.63403 22.65786 22.67315 22.70343 22.79136 41.47752 41.51036 41.57378 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.331392 -0.442230 -0.453794 0.331393 -0.444678 -0.390974 -0.430465 -0.784759 0.415109 -0.595892 -0.388162 0.477336 -0.237870 -0.384833 -0.806048 0.257675 0.238402 0.215997 0.202496 0.211893 0.248669 0.213835 0.263483 0.214253 0.367978 0.347334 0.250759 0.295112 0.224595 0.229670 0.228617 0.225001 0.231491 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 O O C C C C C C C C C C C C -0.331392 -0.074252 -0.106460 0.331393 0.051399 0.027518 0.030096 -0.093188 0.415109 -0.345132 -0.093051 0.477336 -0.013275 -0.155163 -0.120939 0.00000 -2.72231124e-01 6.25735159e-01 5.71351036e-02 1.89124322e+02 -1.11666352e+00 1.39116938e+02 1.03600068e+01 -2.68045986e-01 9.22484015e+01 -27.1931 -11.5133 -8.8841 -2.5495 -0.0008 -0.0008 -0.0006 27.5129 47.1271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.9328 27.2281 47.1198 61.7611 86.4331 131.0396 165.1341 181.6552 198.5244 226.0983 248.6117 249.7972 270.8203 302.6753 313.3314 333.4635 369.8122 386.1874 429.7240 444.2545 506.6599 530.2279 553.0448 569.5664 571.2667 597.0349 697.6282 711.6576 765.3301 790.1933 865.4239 875.1683 876.4239 897.8315 902.8114 913.0265 956.1196 959.6043 973.6126 977.0846 983.4410 996.6531 1018.8217 1024.9400 1045.4301 1090.1152 1102.3385 1142.2092 1171.5915 1178.7179 1191.1063 1217.4872 1247.3080 1268.0251 1280.3523 1299.6449 1327.4045 1359.8240 1368.0076 1372.4255 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