Gaussian 09 GINC-KIMIK2073 CBGUSER 000179437 EM64L-G09RevD.01 7-Oct-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 248.19139999999987 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14336.inp" -scrdir="/scratch/" chk=000179437.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 000179437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 32 20 4 5 7 6 10 8 11 8 14 9 13 15 12 16 12 21 17 22 23 17 24 18 25 19 26 20 27 28 29 19 30 31 1.3809 0.9944 1.2048 1.4434 1.4437 1.3942 1.4768 1.3678 1.4773 1.3681 1.447 1.3812 1.4412 1.4343 1.3812 1.3816 1.5038 1.4329 1.0872 1.4347 1.0867 1.0912 1.3767 1.0921 1.4118 1.0873 1.4118 1.0873 1.5028 1.1164 1.1144 1.0906 1.3906 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 3 3 6 3 3 8 4 4 8 3 3 9 5 5 6 7 7 12 4 4 12 5 5 17 9 9 10 7 7 17 6 6 18 8 8 19 9 9 9 20 20 27 11 11 13 14 14 19 15 15 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 5 7 7 6 10 10 8 11 11 8 14 14 9 13 13 6 15 15 12 16 16 12 21 21 17 22 22 10 23 23 17 24 24 18 25 25 19 26 26 20 27 28 27 28 28 13 29 29 19 30 30 18 31 31 2 16 16 112.8512 111.5572 124.4046 124.0377 105.6871 118.4547 135.8578 105.633 118.6211 135.7456 108.5437 130.9923 120.464 115.6323 115.8459 128.5212 108.5786 130.9888 120.4326 120.143 119.5904 120.2598 118.4844 122.355 119.1606 118.2941 122.3349 119.3706 122.8718 120.0136 117.1141 120.4026 118.8264 120.7641 118.5009 121.2444 120.2546 118.5112 121.2365 120.2523 110.9618 109.9924 111.2927 110.4774 108.5637 105.4082 122.7948 117.4203 119.7845 121.0396 118.9959 119.9645 121.0516 118.9917 119.9567 119.8429 109.5215 130.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 32 32 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 14 14 4 4 8 8 3 3 13 13 3 3 9 9 5 5 6 6 7 7 16 16 7 7 7 12 12 12 4 4 21 21 5 5 22 22 7 7 24 24 6 6 25 25 8 8 26 26 9 9 27 27 28 28 14 14 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 20 20 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 2 16 6 10 6 10 8 11 8 11 9 13 9 13 8 14 8 14 12 21 12 21 6 15 6 15 17 22 17 22 5 15 5 15 18 25 18 25 12 16 12 16 17 24 17 24 19 26 19 26 10 23 10 23 20 27 28 20 27 28 9 23 9 23 13 29 13 29 11 29 11 29 19 30 19 30 18 31 18 31 1 2 1 2 1 2 15 31 15 31 -2.0605 179.3293 0.1849 -179.6236 179.9452 0.1367 -0.2236 179.5833 -179.985 -0.1781 0.6439 -179.0928 -179.6251 0.6382 -0.0694 179.944 179.6888 -0.2977 -0.4568 179.4855 179.8079 -0.2498 0.173 -179.88 -179.5841 0.3629 -0.2826 179.9448 179.4509 -0.3216 -0.0651 179.9812 179.9231 -0.0305 -179.9854 0.0546 0.0294 -179.9306 -1.1094 177.944 178.5877 -2.3589 -0.6479 178.4046 179.6555 -1.292 -179.9327 0.04 0.0091 179.9818 0.8535 -178.8696 -178.1936 2.0834 76.678 -45.872 -162.3108 -104.2698 133.1803 16.7415 -0.0304 179.7001 -179.9746 -0.244 0.2597 -179.5185 -179.9608 0.2609 0.2271 -179.9997 -178.8069 0.9663 -0.0082 -179.9843 179.9522 -0.0239 0.0122 179.9854 -179.9607 0.0124 -104.6408 76.9474 17.6276 -160.7843 132.7526 -45.6593 -0.0131 -179.986 179.9628 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9307 LenP2D= 30986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.61D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00718 0.01448 0.01471 0.01497 0.01711 0.01723 0.01742 0.01770 0.01821 0.01899 0.01938 0.01963 0.01993 0.02012 0.02026 0.02068 0.02076 0.02083 0.02128 0.02130 0.02188 0.02202 0.02212 0.02236 0.02320 0.04115 0.05694 0.06269 0.09868 0.12713 0.13636 0.15045 0.15998 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16040 0.20136 0.22000 0.22143 0.22527 0.22635 0.23454 0.24241 0.24522 0.24713 0.24950 0.24999 0.25120 0.25621 0.26832 0.31837 0.31941 0.32098 0.32328 0.32816 0.33022 0.34659 0.34704 0.34757 0.34904 0.34914 0.35125 0.35131 0.35156 0.35204 0.35246 0.36772 0.37237 0.37331 0.38893 0.39836 0.40430 0.41202 0.42097 0.43715 0.44518 0.45929 0.47380 0.47590 0.48077 0.48416 0.49386 0.50083 0.50353 0.95897 RFO step: Lambda=-1.23593767D-07. 1 2 0.00097931 0.00000072 0.00000043 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.65539 1.88229 2.35849 2.70777 2.70870 2.68103 2.80208 2.64117 2.80358 2.64227 2.72852 2.65898 2.73560 2.72084 2.65862 2.66102 2.88755 2.71231 2.06985 2.71527 2.07043 2.07169 2.65509 2.06839 2.68044 2.07038 2.68044 2.07043 2.88282 2.08251 2.08363 2.07122 2.67718 2.07045 2.07047 1.90888 1.93738 2.17564 2.17016 1.85894 2.06097 2.36327 1.85735 2.06767 2.35817 1.88497 2.29755 2.10066 2.03082 2.02536 2.22701 1.88614 2.29618 2.10086 2.07625 2.11784 2.08910 2.07023 2.13097 2.08198 2.06774 2.12898 2.08646 2.15239 2.06532 2.06546 2.09492 2.10001 2.08803 2.07524 2.11189 2.09605 2.07532 2.11173 2.09613 1.95132 1.93879 1.91110 1.90029 1.86449 1.89563 2.14049 2.06786 2.07483 2.10721 2.08957 2.08640 2.10707 2.08964 2.08647 2.13202 1.94380 2.20734 -0.03549 3.09915 0.00014 -3.14139 -3.14077 0.00088 -0.00031 3.14049 3.14061 -0.00178 0.00853 -3.13431 -3.13230 0.00804 0.00009 -3.14124 -3.14158 0.00027 -0.00676 3.13941 3.13492 -0.00210 0.00036 3.14099 -3.14025 0.00038 -0.00405 3.14037 3.13647 -0.00230 -0.00028 -3.14103 3.14109 0.00034 3.14120 0.00024 -0.00010 -3.14107 -0.01182 3.12884 3.13119 -0.01134 -0.00850 3.11016 3.13168 -0.03285 -3.14078 0.00070 -0.00026 3.14122 0.00654 -3.13236 -3.13413 0.01016 1.44515 -0.68156 -2.77523 -1.69738 2.45909 0.36542 0.00315 -3.14113 3.14030 -0.00399 0.00337 -3.13449 -3.14097 0.00435 0.00319 3.14105 -3.11563 0.02223 -0.00020 -3.14139 3.14077 -0.00042 -0.00005 3.14156 -3.14153 0.00007 -1.75783 1.37645 0.39087 -2.75803 2.43494 -0.71396 0.00028 -3.14132 3.14147 -0.00013 0.00013 0.00002 -0.00010 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00001 0.00007 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00008 -0.00005 -0.00003 -0.00003 -0.00010 -0.00004 0.00003 -0.00003 0.00000 0.00008 -0.00006 -0.00007 0.00002 -0.00006 0.00005 -0.00018 -0.00001 -0.00002 0.00003 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-0.00028 -0.00018 -0.00011 -0.00001 0.00023 0.00012 0.00001 -0.00009 0.00005 -0.00010 0.00009 -0.00005 -0.00019 0.00001 -0.00023 -0.00004 0.00013 0.00004 0.00000 -0.00009 0.00006 -0.00004 0.00020 0.00011 -0.00142 -0.00152 -0.00165 -0.00157 -0.00167 -0.00179 -0.00015 -0.00005 -0.00005 0.00005 0.00003 0.00002 -0.00007 -0.00008 0.00012 0.00013 -0.00006 -0.00005 -0.00001 -0.00004 0.00009 0.00006 0.00001 -0.00003 0.00010 0.00006 0.00007 0.00017 0.00034 0.00044 0.00023 0.00034 0.00000 0.00004 0.00003 0.00007 2.65596 1.88235 2.35834 2.70771 2.70868 2.68092 2.80203 2.64117 2.80354 2.64221 2.72859 2.65887 2.73554 2.72086 2.65852 2.66105 2.88738 2.71227 2.06982 2.71528 2.07042 2.07172 2.65500 2.06835 2.68048 2.07036 2.68048 2.07042 2.88277 2.08257 2.08362 2.07121 2.67703 2.07043 2.07046 1.90846 1.93738 2.17568 2.17013 1.85896 2.06092 2.36330 1.85737 2.06765 2.35817 1.88496 2.29757 2.10065 2.03090 2.02545 2.22683 1.88611 2.29625 2.10082 2.07612 2.11816 2.08890 2.07022 2.13112 2.08184 2.06777 2.12909 2.08632 2.15246 2.06537 2.06536 2.09484 2.09989 2.08823 2.07527 2.11201 2.09591 2.07536 2.11186 2.09597 1.95190 1.93884 1.91087 1.90001 1.86414 1.89582 2.14049 2.06769 2.07500 2.10720 2.08940 2.08659 2.10707 2.08946 2.08665 2.13171 1.94369 2.20776 -0.03540 3.09935 -0.00004 3.14158 -3.14076 0.00086 -0.00030 3.14072 3.14042 -0.00175 0.00846 -3.13442 -3.13215 0.00816 0.00038 -3.14115 -3.14125 0.00041 -0.00663 3.13943 3.13499 -0.00212 0.00053 3.14103 -3.14035 0.00015 -0.00415 3.14037 3.13666 -0.00200 -0.00056 -3.14121 3.14098 0.00033 3.14143 0.00036 -0.00009 -3.14116 -0.01177 3.12874 3.13128 -0.01139 -0.00869 3.11016 3.13145 -0.03288 -3.14065 0.00074 -0.00026 3.14113 0.00660 -3.13239 -3.13393 0.01026 1.44373 -0.68308 -2.77687 -1.69895 2.45742 0.36363 0.00300 -3.14119 3.14025 -0.00394 0.00340 -3.13448 -3.14104 0.00426 0.00331 3.14118 -3.11569 0.02217 -0.00021 -3.14143 3.14086 -0.00036 -0.00004 3.14153 -3.14143 0.00013 -1.75776 1.37663 0.39121 -2.75759 2.43517 -0.71362 0.00028 -3.14128 3.14150 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000018 0.004675 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790862e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 32 20 4 5 7 6 10 8 11 8 14 9 13 15 12 16 12 21 17 22 23 17 24 18 25 19 26 20 27 28 29 19 30 31 1.4052 0.9961 1.2481 1.4329 1.4334 1.4187 1.4828 1.3976 1.4836 1.3982 1.4439 1.4071 1.4476 1.4398 1.4069 1.4082 1.528 1.4353 1.0953 1.4369 1.0956 1.0963 1.405 1.0945 1.4184 1.0956 1.4184 1.0956 1.5255 1.102 1.1026 1.096 1.4167 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 4 4 5 3 3 6 3 3 8 4 4 8 3 3 9 5 5 6 7 7 12 4 4 12 5 5 17 9 9 10 7 7 17 6 6 18 8 8 19 9 9 9 20 20 27 11 11 13 14 14 19 15 15 18 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 5 7 7 6 10 10 8 11 11 8 14 14 9 13 13 6 15 15 12 16 16 12 21 21 17 22 22 10 23 23 17 24 24 18 25 25 19 26 26 20 27 28 27 28 28 13 29 29 19 30 30 18 31 31 2 16 16 109.3706 111.0038 124.655 124.3411 106.5093 118.0851 135.4056 106.4181 118.4687 135.1133 108.0007 131.6402 120.3591 116.3575 116.0444 127.5981 108.068 131.5616 120.3704 118.9602 121.3431 119.6967 118.6153 122.0955 119.2886 118.4727 121.9817 119.5454 123.3231 118.3344 118.3423 120.03 120.3214 119.6356 118.9025 121.0024 120.0951 118.9073 120.9934 120.0993 111.8023 111.0843 109.4978 108.8785 106.8275 108.6114 122.6409 118.4795 118.8792 120.7343 119.7235 119.5422 120.7264 119.7277 119.5459 122.1558 111.3715 126.4713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 32 32 5 5 7 7 4 4 7 7 4 4 5 5 3 3 10 10 3 3 6 6 3 3 11 11 3 3 8 8 4 4 14 14 4 4 8 8 3 3 13 13 3 3 9 9 5 5 6 6 7 7 16 16 7 7 7 12 12 12 4 4 21 21 5 5 22 22 7 7 24 24 6 6 25 25 8 8 26 26 9 9 27 27 28 28 14 14 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 20 20 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 2 16 6 10 6 10 8 11 8 11 9 13 9 13 8 14 8 14 12 21 12 21 6 15 6 15 17 22 17 22 5 15 5 15 18 25 18 25 12 16 12 16 17 24 17 24 19 26 19 26 10 23 10 23 20 27 28 20 27 28 9 23 9 23 13 29 13 29 11 29 11 29 19 30 19 30 18 31 18 31 1 2 1 2 1 2 15 31 15 -2.0337 177.5685 0.0083 180.0116 -179.9531 0.0503 -0.018 179.9368 179.9435 -0.1018 0.4886 -179.5829 -179.4677 0.4608 0.0051 -179.98 -179.9991 0.0157 -0.3871 179.8752 179.6175 -0.1202 0.0207 179.9652 -179.9228 0.0216 -0.2319 179.9298 179.7065 -0.1318 -0.016 -179.9678 179.9712 0.0193 179.9778 0.0137 -0.0059 -179.97 -0.677 179.2694 179.4041 -0.6495 -0.4873 178.199 179.4318 -1.8819 -179.9536 0.0401 -0.0148 179.9788 0.3748 -179.4708 -179.5726 0.5819 82.8012 -39.0505 -159.0088 -97.2528 140.8955 20.9372 0.1807 -179.9738 179.926 -0.2285 0.1933 -179.5933 -179.9643 0.2491 0.183 179.9688 -178.5124 1.2734 -0.0116 -179.9886 179.9528 -0.0241 -0.0027 179.9979 -179.9964 0.0042 -100.7163 78.8649 22.3954 -158.0235 139.5119 -40.9069 0.0162 -179.9844 179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239236 0.000000 4.852755 5.095060 0.000000 5.798704 5.532722 1.443416 0.000000 5.729195 6.251720 1.443749 2.387312 0.000000 7.064307 6.882205 2.327447 1.476774 2.374506 0.000000 3.527412 4.026607 1.394245 2.510299 2.506347 3.679040 0.000000 7.030017 7.246001 2.327299 2.373559 1.477299 1.446981 3.677282 0.000000 3.294018 3.195208 2.399891 2.835387 3.770149 4.271847 1.441200 4.689393 0.000000 5.647626 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2.433214 7.011194 5.470334 4.797822 6.711995 6.728826 2.464328 1.418426 8.512885 6.170497 1.416700 0.000000 1.405174 1.248058 4.588149 5.180341 5.740995 6.574948 3.347352 6.853597 2.528556 4.698437 5.893199 3.425840 3.625019 7.742572 8.207944 1.525523 4.951746 8.963179 9.165583 0.000000 6.580761 5.550338 3.442383 2.186304 4.547619 3.037623 3.992805 4.352422 3.475425 1.095316 5.818033 2.190425 5.425644 3.329370 5.511104 4.729949 6.156679 4.744419 5.660654 5.498394 0.000000 6.607369 7.771479 3.446523 4.547529 2.185914 4.349147 3.995744 3.031940 5.437124 5.815868 1.095626 6.154243 3.470388 5.505444 3.317833 6.452681 2.194886 5.651282 4.732590 6.916919 6.731530 0.000000 4.783396 3.550000 3.855928 3.419833 5.281014 4.819200 3.448696 5.755069 2.156414 2.180811 6.168117 1.096294 4.734667 5.571538 7.119329 2.709829 5.911841 6.973553 7.638046 3.503891 2.491608 7.241230 0.000000 2.611580 4.330153 3.429986 4.709556 3.955442 5.759394 2.205060 5.401379 2.882905 5.041156 3.474994 4.267779 1.094544 7.152765 6.574668 2.840332 2.166323 8.069745 7.823001 3.167948 6.121352 4.355976 5.002718 0.000000 8.685907 7.991844 4.276524 2.961458 4.552164 2.183627 5.486759 3.474221 5.650321 3.281713 5.939035 4.715539 6.697778 1.095595 3.961875 7.122492 6.862441 2.184207 3.454822 7.850780 2.849466 6.487942 5.291666 7.661319 0.000000 8.692525 9.271604 4.275388 4.550235 2.960250 3.474146 5.482384 2.183388 6.706744 5.937475 3.273506 6.857485 5.631259 3.961907 1.095626 8.067541 4.708795 3.454809 2.184275 8.644704 6.492316 2.834781 7.915709 6.685195 5.057416 0.000000 2.451222 3.304654 4.151154 4.929254 5.234323 6.301157 2.789291 6.449648 2.181937 4.616057 5.268897 3.373544 2.876879 7.549102 7.793850 1.102018 4.235459 8.723961 8.829761 2.151647 5.524792 6.285621 3.648416 2.344076 7.750955 8.167017 0.000000 3.237479 2.685238 4.579339 4.857377 5.917351 6.334338 3.467829 6.863160 2.162241 4.056875 6.323392 2.632244 4.159073 7.381067 8.266272 1.102609 5.548533 8.702146 9.087047 2.125287 4.706872 7.405803 2.365734 3.895800 7.328382 8.839790 1.790469 0.000000 4.806374 6.528467 3.862540 5.286667 3.421024 5.758895 3.451986 4.820070 4.740528 6.169137 2.183527 5.911201 2.159362 7.122518 5.568770 5.192136 1.096042 7.638375 6.971316 5.488500 7.243086 2.499790 6.866298 2.475697 7.920483 5.285813 4.740009 6.238770 0.000000 10.514900 10.119399 5.745890 4.797213 5.377465 3.427166 7.138005 3.917920 7.673376 5.564995 6.559325 6.979452 8.068905 2.180235 3.451227 9.197374 7.807657 1.095633 2.176719 9.887070 5.322978 6.708541 7.690022 9.134527 2.511035 4.351445 9.692556 9.556704 8.732370 0.000000 10.517668 10.644807 5.745593 5.376548 4.797210 3.918096 7.136470 3.427074 8.082605 6.562010 5.558857 7.807334 7.656143 3.451338 2.180289 9.575090 6.975407 2.176771 1.095648 10.208924 6.718529 5.309346 8.732170 8.747975 4.351450 2.511194 9.859963 10.168556 7.686077 2.497204 0.000000 0.996063 2.402900 5.649865 6.503716 6.486239 7.741154 4.425777 7.732188 4.142112 6.304619 6.275384 5.196369 4.113518 8.981962 8.966238 3.289294 5.152595 10.062214 10.055290 1.973605 7.169998 7.138423 5.412256 3.408022 9.237300 9.210294 3.430940 4.008857 5.351636 11.035422 11.024306 0.000000 0.7889741 0.2087866 0.1735340 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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 54412 LenC2= 9277 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.30D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.189513706921 -842.223475874424 -0.033962167503 -842.382495352093 -0.159019477669 -841.861460638516 0.521034713577 -842.445952920771 -0.584492282254 -842.488847502028 -0.042894581257 -842.489614072114 -0.000766570086 -842.489695137266 -0.000081065152 -842.489711237631 -0.000016100365 -842.489714462388 -0.000003224757 -842.489795841404 -0.000081379016 -842.489796061405 -0.000000220001 -842.489796021529 0.000000039877 -842.489796238795 -0.000000217266 -842.489796252234 -0.000000013439 -842.489796252550 -0.000000000316 -842.489796252623 -0.000000000073 -842.489796252626 -0.000000000003 -842.489796253 18 8.392259630749e+02 -4.746485290405e+03 1.672665977723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00901289e-04 -4.69526436e-01 3.48279451e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005534947 -0.030532737 0.005179760 0.009731847 0.052702163 -0.045845821 -0.019096650 0.002839023 -0.002931440 -0.011251368 -0.029527140 -0.003769799 -0.002145280 0.031850161 0.002681861 0.012639812 -0.010835772 0.000784810 0.003143621 0.001122146 0.000110239 0.014902186 0.006552575 0.002610182 0.006801708 -0.010794103 0.002664283 0.010683661 0.015351836 0.002048674 0.006813677 -0.017598816 -0.000771881 -0.009561135 0.015655007 -0.000250631 0.019544738 0.011547462 0.005057836 -0.008682271 0.008587484 -0.000436874 -0.010598080 -0.005497751 -0.001914741 0.007883977 0.005397007 0.021882985 -0.012189302 -0.016046183 -0.003016331 -0.003455949 0.015910103 0.000929706 -0.007844580 -0.014161939 -0.002308798 -0.000163307 -0.034568283 0.033714591 -0.002042819 0.005200838 0.000253592 -0.003675624 -0.004742874 -0.000957790 0.003923169 0.000969071 0.001158196 0.000526287 -0.002538512 0.000021446 0.000330711 0.005433273 0.000521483 -0.001232565 -0.005336325 -0.000621663 0.000512808 0.003575374 -0.008830991 -0.003930086 -0.002846749 -0.006154931 0.002508986 -0.003176770 0.000100579 -0.004062236 0.002120817 -0.000360000 -0.004470705 -0.000782625 -0.000672583 -0.001080179 0.004172239 -0.000875948 0.052702163 0.012596306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.501797688852 -842.501853038451 -0.000055349599 -842.501852781233 0.000000257218 -842.501853264355 -0.000000483122 -842.501853512633 -0.000000248278 -842.501853539983 -0.000000027350 -842.501853540228 -0.000000000245 -842.501853540319 -0.000000000091 -842.501853540364 -0.000000000045 -842.501853540 9 8.383285709298e+02 -4.711411137714e+03 1.655642948690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819421 -18.774339 -10.046974 -9.933089 -9.928922 -9.922527 -9.917925 -9.917143 -9.916732 -9.916504 -9.915318 -9.915022 -9.914777 -9.914772 -9.912676 -9.909182 -9.909137 -9.908327 -9.908023 -9.903538 -1.023844 -0.944420 -0.823289 -0.781663 -0.757717 -0.740651 -0.708206 -0.685354 -0.679087 -0.652104 -0.643858 -0.586551 -0.582088 -0.560450 -0.542552 -0.533646 -0.510095 -0.469613 -0.461346 -0.456626 -0.452356 -0.442191 -0.419903 -0.414301 -0.405739 -0.402077 -0.388181 -0.382343 -0.375838 -0.372489 -0.364258 -0.358257 -0.353490 -0.349513 -0.340796 -0.324191 -0.314938 -0.307030 -0.301122 -0.293315 -0.291973 -0.283601 -0.273829 -0.243929 -0.238759 -0.229573 -0.200408 -0.197314 -0.099707 -0.059847 -0.055853 -0.038510 -0.015542 0.014271 0.030362 0.038637 0.089008 0.094871 0.098059 0.107817 0.115970 0.118380 0.124141 0.126766 0.128994 0.133231 0.143665 0.147044 0.160194 0.163934 0.173207 0.177934 0.185481 0.195814 0.204487 0.208212 0.216829 0.219303 0.226123 0.235582 0.250046 0.251078 0.260052 0.266375 0.277162 0.279483 0.282763 0.290182 0.293100 0.304929 0.312789 0.317330 0.318144 0.322726 0.329769 0.339539 0.347230 0.351025 0.360877 0.365069 0.367477 0.370136 0.372690 0.378622 0.386695 0.388436 0.396364 0.398099 0.408591 0.411295 0.415680 0.422161 0.426599 0.429356 0.430572 0.443025 0.453823 0.456452 0.468450 0.485891 0.492661 0.499967 0.510727 0.521766 0.527931 0.532535 0.573580 0.577231 0.584154 0.589225 0.593158 0.600451 0.608273 0.612255 0.626500 0.635710 0.647591 0.659668 0.688585 0.706391 0.712756 0.723307 0.733726 0.740443 0.781594 0.800896 0.804456 0.815698 0.823505 0.847666 0.871625 0.877717 0.910903 0.935798 0.939444 0.946778 0.962132 0.976058 0.989562 0.993019 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0.00762 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85937 0.95600 0.88490 1.20971 1.10637 1.12464 0.45861 0.33793 0.34661 1.13255 0.85914 0.97990 0.84447 1.07203 1.15740 1.14331 0.37627 0.33023 0.32175 1.17426 0.81360 0.74505 0.50441 0.92889 0.91750 0.79365 0.01782 0.38702 0.23365 1.17433 0.81370 0.75523 0.42706 0.90715 0.93082 0.77603 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1.17442 0.81410 0.75493 0.51848 0.90377 0.93901 0.75678 -0.03303 0.15550 0.24709 1.17442 0.81414 0.75531 0.52315 0.92129 0.91920 0.75991 0.08472 0.04305 0.24331 1.17442 0.81414 0.75535 0.52324 0.92951 0.91041 0.76032 0.13528 -0.01042 0.24721 1.17473 0.81390 0.81259 0.24470 0.75282 0.78160 0.87293 0.15670 0.06012 0.11908 0.51565 0.23413 0.51584 0.23360 0.51543 0.25052 0.51392 0.22037 0.51647 0.23172 0.51650 0.23254 0.50816 0.24348 0.50830 0.23940 0.51579 0.26206 0.51588 0.25668 0.51589 0.25672 0.47256 0.14779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.416530 -0.217061 -0.515834 0.283346 0.270984 0.252764 0.397819 0.243081 0.368381 -0.443083 -0.428206 -0.409126 -0.418289 -0.435047 -0.433742 -0.661852 -0.231043 -0.238494 -0.239470 0.210821 0.250228 0.250565 0.234045 0.265703 0.251808 0.250959 0.248356 0.252292 0.222148 0.227442 0.227392 0.379644 0.00000 -3.92207162e-02 -5.31382386e-01 2.73724447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0997 -1.3506 0.6957 1.5226 -102.2979 -102.5690 -119.2395 -7.6343 4.7758 6.8484 5.7376 5.4665 -11.2041 -7.6343 4.7758 6.8484 -42.7714 -14.6312 -10.6548 -32.6668 -44.1458 -8.2707 19.8932 -9.7156 4.4155 24.7877 -5556.8025 -1459.1578 -318.4356 -230.8279 6.0027 -27.2651 11.2999 -64.3459 -8.4247 -1257.5828 -1061.2063 -359.0791 133.0206 26.1906 -30.5640 0 -842.5018535 9.611E-9 3.745E-5 4.2657497,4.06419,-8.3299397,-5.6759117,3.5506883,5.091612 C01 [X(C18H12O2)] -0.0392207 -0.5313824 0.2737244 @ 0.000019186 -0.000146348 -0.000008503 0.000003475 -0.000109741 0.000027981 0.000021896 0.000011762 -0.000004574 -0.000003285 -0.000019128 0.000002681 0.000010371 -0.000004581 -0.000011351 -0.000011155 0.000037605 -0.000011026 -0.000058325 0.000027891 -0.000009561 -0.000029148 -0.000036592 0.000006768 0.000042978 -0.000069703 0.000029720 0.000009473 -0.000000776 0.000010221 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AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179437 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8749.inp" -scrdir="/scratch/" chk=000179437-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 000179437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000240 0.000037 0.011473 0.003075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.799867e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9377842659 224 528 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323560 0.000000 4.972154 5.250676 0.000000 5.864846 5.595099 1.432891 0.000000 5.869944 6.452135 1.433383 2.362226 0.000000 7.148856 6.971593 2.336540 1.482798 2.369502 0.000000 3.656003 4.200233 1.418741 2.525462 2.522260 3.712461 0.000000 7.151375 7.410377 2.336183 2.367845 1.483592 1.443869 3.710839 0.000000 3.346948 3.241420 2.435583 2.878688 3.793502 4.324394 1.447617 4.735952 0.000000 5.669208 4.929159 2.427392 1.397645 3.659963 2.665263 2.898374 3.754294 2.502717 0.000000 5.688371 6.750828 2.433177 3.663187 1.398230 3.755691 2.900802 2.663744 4.341507 4.848358 0.000000 4.512713 3.718617 2.759641 2.436179 4.185640 3.893606 2.460190 4.715809 1.408151 1.435294 5.087417 0.000000 3.362839 4.671778 2.424798 3.784754 2.861646 4.723940 1.439806 4.308537 2.590745 4.330344 2.493267 3.831146 0.000000 8.422179 8.008205 3.723243 2.636504 3.705045 1.407069 5.063165 2.473508 5.502701 3.413706 5.053027 4.811570 6.126836 0.000000 8.426081 8.755163 3.722574 3.703437 2.636250 2.473485 5.060555 1.406882 6.138342 5.052757 3.408241 6.099278 5.485128 2.866329 0.000000 2.421584 2.479587 3.858391 4.405634 5.110915 5.851089 2.594541 6.191619 1.528024 3.886880 5.381872 2.539621 3.125240 7.023409 7.580597 0.000000 4.531386 5.943560 2.766507 4.191518 2.436227 4.719488 2.464118 3.893651 3.839670 5.088932 1.436856 4.914512 1.405011 6.102481 4.808037 4.527103 0.000000 9.526437 9.267595 4.708937 3.872378 4.283325 2.433318 6.115660 2.822385 6.745281 4.802628 5.467824 6.172996 6.997092 1.418429 2.464228 8.273236 6.712284 0.000000 9.528167 9.595695 4.708736 4.282417 3.872663 2.822546 6.114650 2.433213 7.011194 5.470334 4.797822 6.711994 6.728826 2.464328 1.418425 8.512884 6.170497 1.416700 0.000000 1.405174 1.248058 4.588149 5.180341 5.740995 6.574948 3.347352 6.853597 2.528556 4.698437 5.893199 3.425841 3.625018 7.742573 8.207945 1.525523 4.951747 8.963179 9.165583 0.000000 6.580760 5.550338 3.442383 2.186305 4.547619 3.037624 3.992804 4.352423 3.475425 1.095317 5.818034 2.190425 5.425644 3.329371 5.511104 4.729949 6.156680 4.744419 5.660654 5.498394 0.000000 6.607369 7.771479 3.446524 4.547529 2.185914 4.349148 3.995745 3.031940 5.437124 5.815868 1.095627 6.154244 3.470389 5.505444 3.317833 6.452680 2.194887 5.651282 4.732590 6.916920 6.731531 0.000000 4.783396 3.550000 3.855928 3.419833 5.281013 4.819200 3.448695 5.755069 2.156413 2.180811 6.168117 1.096293 4.734666 5.571538 7.119328 2.709829 5.911842 6.973552 7.638046 3.503891 2.491608 7.241230 0.000000 2.611579 4.330153 3.429985 4.709556 3.955442 5.759394 2.205060 5.401379 2.882904 5.041155 3.474994 4.267779 1.094544 7.152765 6.574668 2.840331 2.166323 8.069745 7.823000 3.167947 6.121352 4.355977 5.002717 0.000000 8.685907 7.991844 4.276524 2.961458 4.552165 2.183627 5.486759 3.474222 5.650321 3.281713 5.939036 4.715539 6.697778 1.095595 3.961875 7.122491 6.862441 2.184207 3.454822 7.850780 2.849467 6.487942 5.291666 7.661319 0.000000 8.692525 9.271604 4.275388 4.550235 2.960250 3.474146 5.482384 2.183388 6.706745 5.937475 3.273507 6.857485 5.631259 3.961908 1.095627 8.067541 4.708795 3.454809 2.184275 8.644705 6.492316 2.834781 7.915709 6.685195 5.057417 0.000000 2.451222 3.304654 4.151154 4.929254 5.234323 6.301157 2.789292 6.449648 2.181937 4.616057 5.268897 3.373545 2.876879 7.549102 7.793850 1.102018 4.235459 8.723961 8.829761 2.151647 5.524792 6.285621 3.648416 2.344076 7.750955 8.167017 0.000000 3.237479 2.685238 4.579338 4.857377 5.917351 6.334338 3.467829 6.863160 2.162240 4.056874 6.323392 2.632244 4.159072 7.381067 8.266272 1.102609 5.548533 8.702146 9.087046 2.125287 4.706871 7.405803 2.365734 3.895800 7.328382 8.839789 1.790469 0.000000 4.806373 6.528467 3.862541 5.286666 3.421025 5.758895 3.451986 4.820069 4.740528 6.169136 2.183526 5.911201 2.159363 7.122518 5.568770 5.192135 1.096042 7.638376 6.971316 5.488500 7.243087 2.499791 6.866298 2.475697 7.920484 5.285813 4.740009 6.238770 0.000000 10.514900 10.119399 5.745890 4.797213 5.377465 3.427166 7.138005 3.917920 7.673376 5.564996 6.559325 6.979452 8.068906 2.180235 3.451227 9.197374 7.807657 1.095633 2.176719 9.887071 5.322978 6.708541 7.690022 9.134527 2.511035 4.351446 9.692556 9.556704 8.732370 0.000000 10.517667 10.644806 5.745593 5.376548 4.797210 3.918096 7.136470 3.427074 8.082605 6.562010 5.558857 7.807334 7.656143 3.451338 2.180289 9.575089 6.975406 2.176771 1.095648 10.208924 6.718529 5.309345 8.732169 8.747975 4.351450 2.511194 9.859963 10.168555 7.686077 2.497204 0.000000 0.996064 2.402899 5.649864 6.503715 6.486239 7.741154 4.425776 7.732187 4.142112 6.304619 6.275384 5.196369 4.113518 8.981963 8.966238 3.289293 5.152596 10.062213 10.055289 1.973605 7.169998 7.138423 5.412255 3.408022 9.237299 9.210294 3.430941 4.008857 5.351636 11.035421 11.024305 0.000000 C18H12O2 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 0 248.19139999999987 AuxInfo=1/0/N:19,18,17,15,14,13,11,12,10,16,9,7,8,6,5,4,20,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:32OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5s6;s7;s4;s5;s9s10;s7;s6;s8;s9;s11s13;s14;s15s18;s1s2s16;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7889741 0.2087867 0.1735340 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= 10440 NPrTT= 54412 LenC2= 9277 LenP2D= 30758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.30D-05 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -842.211185615490 -842.303634011101 -0.092448395611 -842.349820697384 -0.046186686282 -841.906295026505 0.443525670879 -842.464953324499 -0.558658297994 -842.500211533184 -0.035258208685 -842.501698284889 -0.001486751705 -842.501764811899 -0.000066527010 -842.501791968775 -0.000027156876 -842.501798047592 -0.000006078817 -842.501855155222 -0.000057107631 -842.501855132603 0.000000022619 -842.501855405291 -0.000000272688 -842.501855547386 -0.000000142095 -842.501855585547 -0.000000038161 -842.501855586660 -0.000000001113 -842.501855586754 -0.000000000095 -842.501855586746 0.000000000009 -842.501855586767 -0.000000000021 -842.501855587 19 8.383285462774e+02 -4.711411156370e+03 1.655642970240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.07D-14 1.01D-09 XBig12= 1.06D+03 2.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.07D-14 1.01D-09 XBig12= 2.14D+02 2.77D+00. 96 vectors produced by pass 2 Test12= 1.07D-14 1.01D-09 XBig12= 1.40D+00 1.12D-01. 96 vectors produced by pass 3 Test12= 1.07D-14 1.01D-09 XBig12= 9.20D-04 2.05D-03. 80 vectors produced by pass 4 Test12= 1.07D-14 1.01D-09 XBig12= 2.25D-07 3.49D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.01D-09 XBig12= 2.29D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.01D-09 XBig12= 5.47D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.256 7.859 229.464 -18.298 3.485 93.205 641.401 17.228 561.057 -58.182 3.753 154.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2754.800S Sat Oct 7 19:55:16 2017 -18.81942 -18.77434 -10.04698 -9.93309 -9.92892 -9.92253 -9.91792 -9.91714 -9.91673 -9.91650 -9.91532 -9.91502 -9.91478 -9.91477 -9.91268 -9.90918 -9.90914 -9.90833 -9.90802 -9.90354 -1.02384 -0.94442 -0.82329 -0.78166 -0.75772 -0.74065 -0.70821 -0.68535 -0.67909 -0.65210 -0.64386 -0.58655 -0.58209 -0.56045 -0.54255 -0.53365 -0.51009 -0.46961 -0.46135 -0.45663 -0.45236 -0.44219 -0.41990 -0.41430 -0.40574 -0.40208 -0.38818 -0.38234 -0.37584 -0.37249 -0.36426 -0.35826 -0.35349 -0.34951 -0.34080 -0.32419 -0.31494 -0.30703 -0.30112 -0.29332 -0.29197 -0.28360 -0.27383 -0.24393 -0.23876 -0.22957 -0.20041 -0.19731 -0.09971 -0.05985 -0.05585 -0.03851 -0.01554 0.01427 0.03036 0.03864 0.08901 0.09487 0.09806 0.10782 0.11597 0.11838 0.12414 0.12677 0.12899 0.13323 0.14366 0.14704 0.16019 0.16393 0.17320 0.17793 0.18549 0.19581 0.20448 0.20821 0.21683 0.21930 0.22612 0.23558 0.25005 0.25107 0.26005 0.26638 0.27716 0.27948 0.28277 0.29018 0.29310 0.30493 0.31279 0.31733 0.31814 0.32273 0.32977 0.33954 0.34723 0.35102 0.36087 0.36507 0.36748 0.37014 0.37269 0.37862 0.38669 0.38844 0.39636 0.39810 0.40859 0.41129 0.41568 0.42216 0.42660 0.42936 0.43056 0.44303 0.45382 0.45645 0.46844 0.48589 0.49266 0.49997 0.51073 0.52176 0.52792 0.53253 0.57358 0.57723 0.58415 0.58924 0.59315 0.60045 0.60826 0.61225 0.62650 0.63571 0.64759 0.65967 0.68859 0.70639 0.71275 0.72331 0.73373 0.74043 0.78159 0.80090 0.80445 0.81571 0.82351 0.84767 0.87163 0.87772 0.91090 0.93580 0.93944 0.94678 0.96213 0.97605 0.98956 0.99302 1.00886 1.01404 1.02549 1.04540 1.10986 1.12341 1.13836 1.14774 1.15477 1.17450 1.19035 1.20173 1.20872 1.22010 1.22608 1.27084 1.28814 1.33737 1.33985 1.42522 1.45160 1.46620 1.58977 1.65775 22.23845 22.41829 22.45395 22.49624 22.55060 22.58193 22.59691 22.61254 22.62803 22.64237 22.66693 22.69092 22.72812 22.72919 22.75063 22.76880 22.80629 22.83773 41.43774 41.51162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.416516 -0.217051 -0.515919 0.283444 0.270912 0.252739 0.397821 0.243142 0.368375 -0.443108 -0.428179 -0.409122 -0.418253 -0.435046 -0.433751 -0.661886 -0.231056 -0.238499 -0.239462 0.210813 0.250231 0.250558 0.234042 0.265697 0.251806 0.250964 0.248375 0.252300 0.222156 0.227445 0.227390 0.379641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.036875 -0.217051 -0.515919 0.283444 0.270912 0.252739 0.397821 0.243142 0.368375 -0.192877 -0.177621 -0.175081 -0.152556 -0.183240 -0.182788 -0.161211 -0.008901 -0.011054 -0.012072 0.210813 0.00000 -3.80669901e-02 5.23678846e-01 -2.88346787e-01 3.19255930e+02 7.85874674e+00 2.29463998e+02 -1.82981103e+01 3.48478169e+00 9.32051047e+01 -6.3617 -1.8421 0.0005 0.0007 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