Gaussian 09 GINC-KIMIK2078 CBGUSER 000286884 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28337.inp" -scrdir="/scratch/" chk=000286884.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 000286884 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 14 16 16 16 17 18 18 18 14 16 15 17 9 17 7 9 11 8 9 19 20 10 13 12 21 22 12 23 14 24 25 15 26 15 27 28 29 18 30 31 32 1.3732 1.4489 1.4005 1.3982 1.209 1.2003 1.4061 1.4977 1.3991 1.5274 1.5144 1.1084 1.1094 1.4675 1.4127 1.4938 1.1165 1.1131 1.3393 1.1027 1.4027 1.0939 1.0994 1.3913 1.0945 1.416 1.095 1.0936 1.097 1.4879 1.1017 1.1031 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 7 7 9 8 8 8 9 9 19 5 5 10 6 6 6 12 12 21 3 3 5 7 7 12 5 5 14 8 8 10 7 7 15 1 1 11 2 2 13 1 1 1 27 27 28 2 2 4 17 17 17 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 17 9 11 11 9 19 20 19 20 20 10 13 13 12 21 22 21 22 22 5 6 6 12 23 23 14 24 24 10 25 25 15 26 26 11 15 15 13 14 14 27 28 29 28 29 29 4 18 18 30 31 32 31 32 32 118.2356 122.3214 122.3143 121.2502 116.4257 109.1272 110.5985 110.1634 110.9547 109.6557 106.3122 125.5512 118.0658 116.3454 115.707 109.4777 108.4914 108.3771 109.0981 105.1749 122.8256 122.4826 114.6656 131.3788 112.0982 116.5229 120.4938 120.6257 118.879 130.5642 111.7339 117.6955 120.9088 119.7313 119.3484 112.7457 128.7292 118.5245 122.8891 116.2833 120.7318 110.2018 109.9578 101.5924 111.3725 111.6097 111.6985 123.2675 106.7368 129.9956 112.9773 110.566 110.6755 107.6442 107.7408 106.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 9 9 11 11 7 7 11 11 7 7 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 5 5 13 13 5 5 10 10 6 6 21 21 22 22 7 7 23 23 5 5 24 24 7 7 26 26 1 1 11 11 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 11 15 27 28 29 13 14 4 18 10 13 10 13 3 6 3 6 14 24 14 24 12 21 22 12 21 22 12 21 22 3 5 3 5 3 5 12 23 12 23 15 26 15 26 10 25 10 25 10 25 8 25 8 25 1 15 1 15 2 14 2 14 2 13 2 13 30 31 32 30 31 32 -177.1392 2.5746 58.2991 -64.8454 176.7284 -32.4344 151.1063 1.0703 -179.0401 4.7015 -177.6179 -176.4728 1.2078 -132.9005 48.9215 48.2205 -129.9575 -1.8451 177.6843 177.0467 -3.4239 63.8096 -58.9702 -173.2412 -58.5158 178.7044 64.4334 -175.7517 61.4686 -52.8024 93.3908 -88.4243 -144.4983 33.6867 -27.359 150.826 -16.6664 163.4655 165.6175 -14.2506 0.2046 178.9656 178.0989 -3.1401 -17.2908 163.6698 106.0686 -72.9708 -139.9195 41.0411 0.4584 179.4506 -179.6782 -0.6859 -179.225 1.0291 1.2375 -178.5084 -177.2975 -0.9911 3.9368 -179.7568 -2.7881 -179.3292 176.9115 0.3704 -7.0276 -127.7396 113.8875 172.8519 52.1399 -66.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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= 9316 NPrTT= 48006 LenC2= 8334 LenP2D= 27390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.04D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00160 0.00255 0.00363 0.00594 0.01031 0.01436 0.01656 0.01701 0.01744 0.01790 0.01878 0.02009 0.02075 0.02080 0.02114 0.02148 0.02359 0.02573 0.02997 0.03746 0.04297 0.04836 0.05445 0.06177 0.06789 0.07474 0.09281 0.09364 0.09698 0.10102 0.10605 0.12094 0.14848 0.14947 0.15583 0.15825 0.15975 0.16004 0.16020 0.16169 0.16418 0.16639 0.16902 0.19721 0.21020 0.22126 0.23366 0.23924 0.24214 0.24747 0.24935 0.24996 0.25668 0.25964 0.27940 0.29951 0.30180 0.31815 0.32102 0.32203 0.32417 0.32516 0.32693 0.32951 0.33364 0.33392 0.33457 0.33640 0.33754 0.33992 0.34072 0.34355 0.34411 0.35015 0.35230 0.35916 0.39140 0.40642 0.41411 0.42689 0.44585 0.45780 0.46752 0.49021 0.51731 0.56163 0.76785 0.89377 1.03391 RFO step: Lambda=-5.89792819D-08. 1 2 0.00048767 0.00000034 0.00000025 0.00000017 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 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 2.65025 2.79605 2.69520 2.70139 2.39651 2.34672 2.71761 2.84237 2.67989 2.92596 2.88146 2.09311 2.08550 2.79319 2.69317 2.85555 2.10020 2.09154 2.58203 2.07750 2.65642 2.06742 2.07703 2.65248 2.06593 2.69138 2.09127 2.08370 2.07913 2.85433 2.08465 2.07714 2.08698 2.04960 2.12072 2.19119 2.08546 2.00628 1.98423 1.89450 1.91659 1.91202 1.86000 1.89470 2.23029 2.04768 2.00356 1.99446 1.91699 1.88577 1.92392 1.89477 1.84106 2.09888 2.08908 2.09369 2.29425 1.97052 2.01701 2.14139 2.06949 2.07224 2.23386 2.01603 2.03330 2.13301 2.07603 2.07406 2.05608 2.16939 2.05456 2.13492 2.04449 2.10291 1.92201 1.94263 1.82974 1.92105 1.91689 1.92974 2.16206 1.89606 2.22503 1.92635 1.91431 1.91581 1.92159 1.87465 1.91073 -2.19894 1.03001 1.05522 -1.08024 3.11620 -0.81407 2.37226 0.03065 -3.10196 0.12786 -3.07911 -3.03948 0.03673 -2.80477 0.39645 0.36155 -2.72042 -0.03631 3.11776 3.08217 -0.04694 1.28545 -0.88696 -2.88684 -0.84707 -3.01948 1.26383 -2.91590 1.19488 -0.80501 1.98407 -1.21681 -2.17631 0.90599 -0.12973 2.95258 0.04521 3.12635 -3.03240 0.04874 0.00155 3.12896 3.08623 -0.06954 -0.55538 2.58243 1.61334 -1.53204 -2.66128 0.47653 -0.09089 3.05451 3.11244 -0.02534 -3.06393 -0.00385 0.06517 3.12525 -3.13765 -0.04225 0.01811 3.11351 -0.08840 3.09706 3.14049 0.04276 -0.93263 -3.05278 1.13041 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0.00005 -0.00003 -0.00007 0.00000 0.00007 -0.00005 0.00002 0.00001 -0.00009 0.00015 -0.00003 0.00076 0.00052 -0.00046 -0.00041 -0.00036 -0.00074 -0.00059 -0.00019 -0.00027 0.00002 -0.00007 0.00003 -0.00005 0.00020 0.00030 0.00018 0.00028 0.00004 0.00008 0.00006 0.00009 -0.00047 -0.00053 -0.00049 -0.00047 -0.00053 -0.00049 -0.00044 -0.00049 -0.00046 -0.00001 -0.00011 0.00003 -0.00007 -0.00003 -0.00013 -0.00034 -0.00033 -0.00026 -0.00025 -0.00001 0.00004 -0.00009 -0.00003 0.00054 0.00057 0.00063 0.00066 0.00057 0.00060 -0.00003 -0.00007 -0.00004 -0.00008 -0.00017 0.00004 -0.00021 0.00000 0.00025 0.00010 0.00019 0.00004 0.00000 0.00014 -0.00025 -0.00011 0.00032 0.00045 0.00047 0.00023 0.00036 0.00038 0.00003 -0.00012 0.00001 -0.00007 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00015 0.00008 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0.00004 -0.00017 -0.00006 -0.00002 -0.00008 0.00003 0.00007 0.00006 -0.00001 -0.00002 0.00009 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00005 -0.00005 -0.00044 -0.00016 0.00000 0.00001 -0.00001 0.00013 -0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00008 0.00004 -0.00005 -0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00007 -0.00006 -0.00001 -0.00003 0.00004 -0.00001 0.00031 -0.00036 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00008 0.00008 0.00006 0.00008 -0.00016 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00019 0.00022 -0.00006 0.00098 0.00116 -0.00024 -0.00027 -0.00009 -0.00049 -0.00030 -0.00044 -0.00043 0.00019 0.00003 0.00011 -0.00005 -0.00012 -0.00002 -0.00005 0.00005 0.00006 0.00020 0.00000 0.00013 -0.00033 -0.00039 -0.00035 -0.00034 -0.00041 -0.00037 -0.00028 -0.00034 -0.00030 0.00016 0.00006 0.00020 0.00010 0.00011 0.00001 -0.00026 -0.00033 -0.00011 -0.00017 -0.00002 -0.00006 -0.00016 -0.00020 0.00040 0.00044 0.00049 0.00054 0.00043 0.00047 -0.00007 -0.00012 -0.00001 -0.00005 0.00019 0.00000 0.00005 -0.00014 0.00029 0.00009 0.00032 0.00012 -0.00043 -0.00024 -0.00026 -0.00007 0.00015 0.00039 0.00045 0.00015 0.00039 0.00045 2.65031 2.79604 2.69518 2.70148 2.39652 2.34670 2.71763 2.84237 2.67991 2.92592 2.88145 2.09312 2.08550 2.79320 2.69315 2.85554 2.10021 2.09155 2.58203 2.07750 2.65638 2.06743 2.07703 2.65250 2.06594 2.69133 2.09127 2.08377 2.07913 2.85431 2.08465 2.07719 2.08693 2.04916 2.12055 2.19120 2.08546 2.00627 1.98436 1.89449 1.91657 1.91197 1.85999 1.89466 2.23028 2.04770 2.00355 1.99455 1.91703 1.88573 1.92390 1.89474 1.84103 2.09889 2.08906 2.09370 2.29425 1.97052 2.01701 2.14135 2.06947 2.07230 2.23392 2.01597 2.03329 2.13298 2.07607 2.07405 2.05638 2.16903 2.05460 2.13492 2.04446 2.10292 1.92203 1.94255 1.82981 1.92110 1.91697 1.92958 2.16202 1.89607 2.22506 1.92636 1.91428 1.91585 1.92140 1.87487 1.91068 -2.19796 1.03117 1.05498 -1.08052 3.11612 -0.81456 2.37196 0.03022 -3.10239 0.12805 -3.07909 -3.03937 0.03668 -2.80488 0.39643 0.36150 -2.72037 -0.03625 3.11796 3.08217 -0.04681 1.28513 -0.88735 -2.88719 -0.84741 -3.01988 1.26346 -2.91618 1.19453 -0.80531 1.98422 -1.21675 -2.17612 0.90609 -0.12961 2.95260 0.04495 3.12602 -3.03251 0.04856 0.00152 3.12890 3.08607 -0.06974 -0.55498 2.58288 1.61383 -1.53150 -2.66085 0.47701 -0.09097 3.05439 3.11243 -0.02540 -3.06374 -0.00385 0.06522 3.12511 -3.13736 -0.04217 0.01843 3.11363 -0.08883 3.09682 3.14022 0.04269 -0.93248 -3.05239 1.13086 2.21851 0.09860 -2.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000017 0.002279 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.353231e-08 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 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 14 16 16 16 17 18 18 18 14 16 15 17 9 17 7 9 11 8 9 19 20 10 13 12 21 22 12 23 14 24 25 15 26 15 27 28 29 18 30 31 32 1.4025 1.4796 1.4262 1.4295 1.2682 1.2418 1.4381 1.5041 1.4181 1.5483 1.5248 1.1076 1.1036 1.4781 1.4252 1.5111 1.1114 1.1068 1.3664 1.0994 1.4057 1.094 1.0991 1.4036 1.0932 1.4242 1.1067 1.1026 1.1002 1.5104 1.1031 1.0992 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 7 7 9 8 8 8 9 9 19 5 5 10 6 6 6 12 12 21 3 3 5 7 7 12 5 5 14 8 8 10 7 7 15 1 1 11 2 2 13 1 1 1 27 27 28 2 2 4 17 17 17 30 30 31 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 17 9 11 11 9 19 20 19 20 20 10 13 13 12 21 22 21 22 22 5 6 6 12 23 23 14 24 24 10 25 25 15 26 26 11 15 15 13 14 14 27 28 29 28 29 29 4 18 18 30 31 32 31 32 32 117.4332 121.5082 125.546 119.4878 114.9513 113.6883 108.5469 109.8123 109.5508 106.5702 108.5585 127.7861 117.3237 114.7955 114.2742 109.8356 108.0468 110.2323 108.5624 105.4849 120.2572 119.6952 119.9599 131.4509 112.9025 115.5664 122.6924 118.5732 118.7306 127.9906 115.5098 116.4993 122.2125 118.948 118.8347 117.8044 124.2972 117.7179 122.3218 117.1404 120.4877 110.123 111.3046 104.8361 110.0678 109.8296 110.5658 123.877 108.636 127.4847 110.3715 109.6817 109.7679 110.099 107.4097 109.477 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 14 14 14 17 17 15 15 9 9 11 11 7 7 11 11 7 7 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 5 5 13 13 5 5 10 10 6 6 21 21 22 22 7 7 23 23 5 5 24 24 7 7 26 26 1 1 11 11 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 14 14 16 16 16 15 15 17 17 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 11 15 27 28 29 13 14 4 18 10 13 10 13 3 6 3 6 14 24 14 24 12 21 22 12 21 22 12 21 22 3 5 3 5 3 5 12 23 12 23 15 26 15 26 10 25 10 25 10 25 8 25 8 25 1 15 1 15 2 14 2 14 2 13 2 13 30 31 32 30 31 -125.99 59.0153 60.4596 -61.8934 178.5454 -46.6427 135.9203 1.7562 -177.7291 7.3259 -176.4202 -174.1496 2.1043 -160.7012 22.7148 20.7153 -155.8687 -2.0803 178.6345 176.5956 -2.6896 73.6511 -50.8188 -165.4037 -48.5334 -173.0033 72.4119 -167.0688 68.4613 -46.1235 113.6787 -69.718 -124.6936 51.9097 -7.4327 169.1706 2.5904 179.1264 -173.7436 2.7924 0.0887 179.2761 176.828 -3.9846 -31.8209 147.9625 92.4374 -87.7792 -152.48 27.3034 -5.2078 175.0107 178.3296 -1.452 -175.5503 -0.2206 3.7339 179.0635 -179.7742 -2.421 1.0375 178.3907 -5.0647 177.4486 179.9367 2.45 -53.4357 -174.9114 64.7677 127.1028 5.6271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901782 0.000000 5.086428 6.395641 0.000000 4.932658 2.288471 7.446220 0.000000 3.619328 4.187709 2.380785 5.070709 0.000000 5.877927 6.488434 2.392017 6.815736 2.535664 0.000000 4.205090 3.738879 3.539147 4.101915 1.406069 3.075542 0.000000 6.879074 6.992977 3.224023 7.021416 3.285692 1.527350 3.280938 0.000000 4.765529 5.682028 1.209039 6.470552 1.497716 1.514387 2.543943 2.478297 0.000000 5.671167 4.897648 4.055079 4.721015 2.555367 3.069145 1.467470 2.574334 3.062428 0.000000 2.311480 3.675476 2.934404 5.090926 1.399116 3.640607 2.444522 4.622191 2.462887 3.823337 0.000000 6.659074 6.184284 3.956249 5.957272 3.188531 2.558067 2.558400 1.493831 3.048936 1.339267 4.578611 0.000000 3.749284 2.452175 4.731378 2.797575 2.416954 4.404655 1.412655 4.641694 3.814897 2.447244 2.797105 3.735712 0.000000 1.373246 2.392272 4.306709 4.130410 2.432465 4.817954 2.840621 5.670894 3.769880 4.304506 1.402708 5.330545 2.440151 0.000000 2.514799 1.400510 5.036782 2.811305 2.789247 5.111727 2.439333 5.659113 4.284688 3.743310 2.422774 4.966818 1.391268 1.416047 0.000000 1.448903 2.597660 6.488671 4.716671 4.848415 7.174424 5.149360 8.087989 6.115340 6.574251 3.656080 7.692474 4.337849 2.422348 2.950147 0.000000 4.205097 1.398226 7.443355 1.200324 5.116645 7.175205 4.370948 7.526807 6.595060 5.255731 4.838062 6.551204 2.976842 3.651910 2.451625 3.743134 0.000000 4.842285 2.316727 8.697429 2.439375 6.437218 8.599002 5.788095 8.989556 7.930982 6.700778 5.971768 8.011303 4.389890 4.652103 3.665608 3.946212 1.487933 0.000000 5.664133 6.112442 3.222535 6.239970 2.647603 1.108441 3.002644 2.180063 2.173166 3.118677 3.622278 2.830235 4.139179 4.609091 4.805499 6.874169 6.673701 8.103149 0.000000 6.515312 7.437302 2.583524 7.843411 3.426387 1.109378 4.150547 2.175232 2.157383 4.157046 4.329633 3.497683 5.461199 5.597920 6.060216 7.873050 8.173223 9.574705 1.774859 0.000000 7.315888 7.586107 3.052026 7.797689 3.731337 2.171801 3.872758 1.116539 2.709726 3.183627 5.018957 2.128352 5.260422 6.155283 6.237446 8.569211 8.220492 9.650278 3.100130 2.520537 0.000000 7.788333 7.831240 4.152583 7.631774 4.264347 2.156419 4.188132 1.113081 3.436477 3.350547 5.566929 2.135074 5.476665 6.589524 6.531245 8.982715 8.249474 9.731598 2.529823 2.447402 1.770948 0.000000 6.141763 4.839875 5.073033 4.326738 3.447085 4.156369 2.141690 3.515389 4.127798 1.102675 4.569532 2.080493 2.536799 4.776950 3.920345 6.851111 4.966521 6.361907 4.131510 5.237145 4.056001 4.160887 0.000000 2.481352 4.544829 2.735730 6.105571 2.171064 3.901560 3.435966 5.064366 2.654081 4.720223 1.093907 5.293886 3.890737 2.155542 3.412593 3.928634 5.773838 6.802861 3.995719 4.337422 5.341538 5.982322 5.549552 0.000000 7.676807 6.953975 4.922974 6.471807 4.264866 3.493609 3.501071 2.157863 4.101234 2.090655 5.647937 1.099362 4.513869 6.328255 5.830004 8.646395 7.173657 8.616262 3.748773 4.305852 2.570512 2.378990 2.342692 6.382053 0.000000 4.655086 2.698316 5.666385 2.224340 3.413079 5.111848 2.174155 5.096256 4.710760 2.632766 3.891498 3.944570 1.094459 3.426873 2.150828 5.012126 2.712506 4.124826 4.795998 6.204314 5.746734 5.828184 2.258532 4.985125 4.497967 0.000000 2.096204 2.310279 6.735124 4.542833 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109.0939 -0.7731 83.5190 71.4524 108.8658 25.2503 -1103.2362 -860.2153 -321.5831 61.8451 -8.4405 -10.7206 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 0 232.1473999999999 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869225 0.000000 4.966450 6.414041 0.000000 4.759065 2.358966 7.434678 0.000000 3.728411 4.260620 2.406854 5.102007 0.000000 6.205836 6.722568 2.418506 7.009131 2.622611 0.000000 4.285855 3.791315 3.723447 4.212437 1.438098 3.143684 0.000000 7.015016 7.062446 3.489963 7.257795 3.290300 1.548349 3.277658 0.000000 4.856066 5.754817 1.268178 6.492986 1.504118 1.524802 2.616396 2.572831 0.000000 5.756824 4.920395 4.436021 4.872206 2.618722 3.082360 1.478092 2.586906 3.222282 0.000000 2.404600 3.709956 2.780908 5.031405 1.418136 3.834084 2.467184 4.663633 2.464370 3.874266 0.000000 6.799594 6.249492 4.386456 6.195673 3.266031 2.569925 2.593362 1.511094 3.241121 1.366351 4.663434 0.000000 3.764373 2.478928 4.842795 2.972275 2.445557 4.537637 1.425163 4.666138 3.872371 2.445960 2.790892 3.773441 0.000000 1.402451 2.432237 4.182089 4.094736 2.478033 5.051285 2.886450 5.731408 3.793040 4.355027 1.405718 5.418388 2.455007 0.000000 2.499254 1.426239 5.035235 2.873275 2.834927 5.316569 2.476680 5.712263 4.331515 3.767674 2.422151 5.032120 1.403632 1.424218 0.000000 1.479603 2.995097 6.043860 5.230473 4.808667 7.375381 5.194250 8.010275 5.984973 6.601358 3.563204 7.695055 4.464245 2.463357 3.138595 0.000000 4.071978 1.429516 7.446268 1.241833 5.171198 7.398430 4.452804 7.682631 6.645977 5.336973 4.822430 6.698884 3.075072 3.644228 2.491736 4.258730 0.000000 4.798721 2.388500 8.751850 2.471140 6.548442 8.868137 5.893292 9.142802 8.037041 6.776102 6.036851 8.142339 4.490948 4.726492 3.750689 4.587632 1.510445 0.000000 6.243958 6.565221 3.159279 6.522061 2.848498 1.107625 3.138516 2.171458 2.163842 3.049739 4.016802 2.728439 4.411365 5.085869 5.221341 7.507490 7.058039 8.553995 0.000000 6.881216 7.689235 2.472128 8.036767 3.498054 1.103599 4.209500 2.184869 2.121973 4.164291 4.531764 3.497630 5.591845 5.845153 6.273357 8.077925 8.408302 9.866213 1.795233 0.000000 7.147949 7.344015 3.396466 7.829159 3.548934 2.190970 3.687199 1.111377 2.764049 3.135411 4.811347 2.163360 5.037437 5.915218 5.995557 8.013812 8.111149 9.515200 3.092442 2.581034 0.000000 8.053348 8.059865 4.296075 8.060693 4.326569 2.164295 4.270551 1.106797 3.488602 3.402726 5.694123 2.138510 5.630918 6.776239 6.727913 9.090064 8.587428 10.065386 2.564328 2.408805 1.765496 0.000000 6.195794 4.827292 5.504667 4.449357 3.519475 4.140022 2.158267 3.527160 4.296537 1.099365 4.617893 2.090937 2.519959 4.815146 3.923112 6.914129 5.009439 6.387789 3.985033 5.214716 4.055107 4.197132 0.000000 2.602005 4.585538 2.407099 6.005082 2.166129 4.075217 3.451605 5.093208 2.607781 4.771973 1.094033 5.375744 3.884909 2.156725 3.414339 3.760202 5.740453 6.864711 4.365566 4.532128 5.144545 6.074221 5.605435 0.000000 7.788215 6.972142 5.430241 6.699356 4.342771 3.495639 3.522024 2.218562 4.317419 2.101218 5.724458 1.099116 4.520713 6.392753 5.861127 8.622957 7.286976 8.695005 3.576191 4.300764 2.757250 2.386572 2.331349 6.465523 0.000000 4.649139 2.704881 5.825762 2.563987 3.439052 5.223790 2.175891 5.117438 4.777715 2.604042 3.884012 3.959688 1.093241 3.437175 2.155341 5.183814 2.864681 4.230237 5.015719 6.315769 5.535873 5.989581 2.192961 4.978032 4.473334 0.000000 2.130858 3.547046 5.796982 5.872214 4.758671 7.274927 5.204780 7.795976 5.837093 6.548998 3.594134 7.549183 4.627109 2.763342 3.478346 1.106651 4.918819 5.302097 7.565265 7.943524 7.649666 8.895335 6.914000 3.722003 8.466742 5.371254 0.000000 2.142565 2.324169 6.737165 4.571509 5.171586 7.789141 5.258541 8.297347 6.497386 6.583138 4.093673 7.783446 4.270602 2.789686 2.939877 1.102649 3.470594 3.595854 7.842196 8.592589 8.356254 9.372145 6.719923 4.523322 8.629494 4.786762 1.810504 0.000000 2.057520 3.879143 6.666623 5.987657 5.668780 8.161628 6.172645 8.911806 6.741361 7.609434 4.330638 8.679644 5.478072 3.335142 4.119916 1.100226 4.997956 5.132993 8.274293 8.787313 8.918604 9.978149 7.952420 4.316400 9.635765 6.204860 1.805888 1.810707 0.000000 5.033441 2.600723 8.977292 3.208339 6.796468 9.189853 6.118791 9.344578 8.299856 6.965421 6.284023 8.319709 4.704479 4.964071 3.985202 4.542909 2.158343 1.103149 8.991268 10.200159 9.604374 10.303029 6.546939 7.112392 8.840526 4.406341 5.081853 3.466118 5.139978 0.000000 5.801688 3.341026 9.582819 2.638688 7.317393 9.494054 6.543566 9.721710 8.788705 7.277476 6.920507 8.632493 5.153093 5.665560 4.606358 5.669369 2.146616 1.099177 9.087877 10.512105 10.170092 10.581896 6.769472 7.782455 9.092595 4.721933 6.399743 4.688283 6.177456 1.805132 0.000000 4.471529 2.682151 8.845488 3.142419 6.794686 9.188504 6.352884 9.622210 8.250827 7.392953 6.077499 8.747977 5.013440 4.712134 4.027686 4.195958 2.151617 1.104384 8.876594 10.127577 9.984347 10.570028 7.133510 6.772988 9.392641 4.958956 5.053127 3.254226 4.527921 1.779225 1.799267 0.000000 0.7181247 0.2558820 0.1976192 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= 203 203 203 203 203 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 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 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 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= 9316 NPrTT= 48006 LenC2= 8292 LenP2D= 27136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.319414661258 -841.256873406912 0.062541254346 -841.533538411038 -0.276665004125 -841.595657089430 -0.062118678392 -841.665334234401 -0.069677144972 -841.670216920722 -0.004882686320 -841.671086288211 -0.000869367490 -841.671207477511 -0.000121189300 -841.671225517006 -0.000018039495 -841.671227536199 -0.000002019194 -841.671141443190 0.000086093009 -841.671141657277 -0.000000214087 -841.671141649498 0.000000007779 -841.671141763764 -0.000000114266 -841.671141770633 -0.000000006869 -841.671141771047 -0.000000000413 -841.671141771110 -0.000000000064 -841.671141771144 -0.000000000034 -841.671141771 18 8.387686642481e+02 -4.542474369714e+03 1.573818174239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48372453e+00 -6.41320075e-01 2.51005896e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000081858 0.003819344 0.000472846 0.003531337 0.004353805 -0.006825963 -0.032520816 0.059499044 -0.040234306 -0.024899322 -0.058168888 0.032370117 -0.006742270 0.012786736 -0.000871836 -0.004211533 0.005219281 0.014631976 0.003294976 -0.012380732 0.001617739 -0.013849132 -0.001057716 0.001993137 0.030366445 -0.048689754 0.038822749 0.024981486 -0.005648684 -0.005849807 -0.004924215 -0.001979860 -0.001306282 -0.025623366 -0.013316047 0.001514793 -0.005768538 -0.008827460 -0.003871175 -0.012736739 0.003254974 0.001069059 -0.003392009 0.007943759 0.001157026 0.005463093 0.017219978 -0.001095235 0.026884598 0.044585831 -0.025885991 0.021861910 -0.002852637 -0.004401782 0.000463616 -0.001741037 -0.003375005 0.000634519 -0.000316870 -0.004760039 0.000534552 -0.000151026 0.002927116 0.001734656 0.000370780 -0.002359625 -0.002053889 0.000038447 0.002238358 0.000755598 -0.000415632 -0.000072855 0.002815810 -0.001738233 -0.002245993 -0.002635466 0.002686059 -0.000961984 0.005500774 0.000131509 -0.002110627 0.006810597 -0.001139635 0.002519597 0.007943167 0.000930893 -0.000113099 -0.003683751 -0.000484404 0.001269624 -0.000356862 -0.002258664 0.001441598 -0.000097365 -0.001673162 0.002295870 0.059499044 0.015618957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.693404943287 -841.693513036810 -0.000108093523 -841.693511144304 0.000001892507 -841.693453277763 0.000057866541 -841.693453187315 0.000000090448 -841.693453538319 -0.000000351004 -841.693453699987 -0.000000161668 -841.693453722518 -0.000000022531 -841.693453723594 -0.000000001075 -841.693453723759 -0.000000000166 -841.693453723769 -0.000000000010 -841.693453723770 -0.000000000001 -841.693453724 12 8.377025499536e+02 -4.494753158568e+03 1.550699213228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.830270 -18.789327 -18.784019 -18.751296 -10.054374 -9.987399 -9.984915 -9.975743 -9.946096 -9.936969 -9.926741 -9.924735 -9.922219 -9.915530 -9.915264 -9.914864 -9.913508 -9.905498 -1.029809 -0.968959 -0.956067 -0.946143 -0.799027 -0.750010 -0.721082 -0.710679 -0.688317 -0.675690 -0.638207 -0.613176 -0.589348 -0.564955 -0.545961 -0.502915 -0.482832 -0.466104 -0.455678 -0.448147 -0.437785 -0.433585 -0.423148 -0.410128 -0.408099 -0.396219 -0.389518 -0.384454 -0.378606 -0.374535 -0.373146 -0.364871 -0.355560 -0.347313 -0.336277 -0.332428 -0.318792 -0.312002 -0.301343 -0.299516 -0.290879 -0.266548 -0.248644 -0.235897 -0.230710 -0.199773 -0.197343 -0.101153 -0.069191 -0.059634 -0.017969 0.005908 0.028792 0.057819 0.083167 0.092537 0.097585 0.109079 0.110220 0.116711 0.118525 0.129172 0.130078 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22.464064 22.517084 22.538682 22.571227 22.590343 22.594073 22.615433 22.645559 22.689504 22.716282 22.726291 22.784815 41.497640 41.512829 41.542192 41.549685 29.115222 29.117246 29.116684 29.117062 15.958642 15.955635 15.955382 15.955278 15.958520 15.954631 15.953145 15.954766 15.952672 15.956005 15.957238 15.952665 15.954981 15.955509 2.503862 2.596048 2.760834 2.611378 1.577930 1.509762 1.615906 1.619368 1.672683 1.622696 1.612680 1.661805 1.610579 1.622777 1.614071 1.543970 1.608098 1.313645 1.714219 1.608056 1.347058 1.326699 1.470570 1.295892 1.474521 1.297375 1.289133 1.312532 1.400607 1.771541 1.294459 1.464479 1.594481 1.392892 1.568810 1.640224 1.781339 1.578814 1.536235 1.595677 2.029188 1.843361 2.244097 1.902806 1.643393 2.224862 1.688578 1.785032 2.009369 1.763693 1.789879 1.757309 2.113351 1.969404 1.563141 1.423749 1.450568 1.351143 1.242898 1.507810 1.399011 1.115792 1.291777 1.331419 1.297410 1.422774 1.450641 1.488116 1.627028 1.244104 1.447723 1.271276 1.569851 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57.400794 57.390257 57.384878 105.847953 105.842976 105.844667 105.841998 8.377025499536D+02 PT8642.700S 2018-04-16T02:05:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.239138 -0.312203 -0.151798 -0.177746 0.247369 -0.524128 0.382252 -0.448853 0.007593 -0.339120 -0.525846 -0.173529 -0.508221 0.140532 0.256359 -0.497454 0.261610 -0.782080 0.239021 0.238714 0.240067 0.227322 0.212921 0.291719 0.205093 0.277858 0.232872 0.221807 0.229831 0.259486 0.253964 0.253725 0.00000 -9.98740 -9.98492 -9.97574 -9.94610 -9.93697 -9.92674 -9.92474 -9.92222 -9.91553 -9.91526 -9.91486 -9.91351 -9.90550 -1.02981 -0.96896 -0.95607 -0.94614 -0.79903 -0.75001 -0.72108 -0.71068 -0.68832 -0.67569 -0.63821 -0.61318 -0.58935 -0.56496 -0.54596 -0.50291 -0.48283 -0.46610 -0.45568 -0.44815 -0.43778 -0.43358 -0.42315 -0.41013 -0.40810 -0.39622 -0.38952 -0.38445 -0.37861 -0.37453 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197 198 199 200 201 202 203 204 205 206 207 208 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 -18.83027 -18.78933 -18.78402 -18.75130 -10.05437 -9.98740 -9.98492 -9.97574 -9.94610 -9.93697 -9.92674 -9.92474 -9.92222 -9.91553 -9.91526 -9.91486 -9.91351 -9.90550 -1.02981 -0.96896 -0.95607 -0.94614 -0.79903 -0.75001 -0.72108 -0.71068 -0.68832 -0.67569 -0.63821 -0.61318 -0.58935 -0.56496 -0.54596 -0.50291 -0.48283 -0.46610 -0.45568 -0.44815 -0.43778 -0.43358 -0.42315 -0.41013 -0.40810 -0.39622 -0.38952 -0.38445 -0.37861 -0.37453 -0.37315 -0.36487 -0.35556 -0.34731 -0.33628 -0.33243 -0.31879 -0.31200 -0.30134 -0.29952 -0.29088 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85942 0.94264 0.90539 1.13307 1.16755 1.12850 0.28456 0.35386 0.36642 1.13235 0.85933 0.94495 0.90391 1.04934 1.16630 1.21802 0.25387 0.33525 0.44440 1.13255 0.85915 0.97667 0.86917 1.29775 1.06920 0.99573 0.42390 0.22574 0.36181 1.13255 0.85912 0.98062 0.85425 1.25817 1.09104 1.02387 0.36451 0.31387 0.31765 1.17435 0.81379 0.74884 0.49776 0.90105 0.90533 0.79945 -0.03296 -0.23551 0.22570 1.17425 0.81415 0.72483 0.66104 0.90062 0.90039 0.88462 0.17739 0.13175 0.14862 1.17437 0.81381 0.75254 0.48918 0.91123 0.90262 0.77935 -0.15090 -0.28641 0.17472 1.17426 0.81425 0.72521 0.65392 0.89996 0.87853 0.89716 0.17446 0.08188 0.15525 1.17465 0.81372 0.79191 0.37524 0.90447 0.86177 0.68486 0.11244 0.05255 0.17277 1.17439 0.81400 0.75249 0.52964 0.93479 0.89620 0.78212 0.05139 0.14002 0.25928 1.17436 0.81391 0.75200 0.58941 0.90491 0.95740 0.75782 0.12983 0.19026 0.22585 1.17445 0.81406 0.75229 0.53324 0.92048 0.90183 0.75132 0.02442 0.08375 0.23293 1.17433 0.81393 0.74947 0.56939 0.91204 0.93614 0.78236 0.12273 0.19950 0.25561 1.17439 0.81389 0.76375 0.36511 0.88360 0.83484 0.82891 -0.04158 0.03255 0.19573 1.17441 0.81389 0.76579 0.34370 0.75143 0.94212 0.84831 -0.02861 -0.07848 0.19468 1.17438 0.81431 0.74822 0.69280 0.85325 0.96656 0.80684 0.14692 0.19106 0.12713 1.17473 0.81401 0.81495 0.24036 0.89757 0.76181 0.74886 0.06526 0.10076 0.12737 1.17416 0.81432 0.72718 0.71737 0.85187 0.95457 0.94110 0.13636 0.22316 0.20895 0.50717 0.26091 0.50930 0.24887 0.50606 0.25540 0.51156 0.26333 0.51774 0.26291 0.50483 0.19103 0.51635 0.27376 0.51152 0.23332 0.51225 0.26558 0.51084 0.24103 0.51363 0.25027 0.50255 0.24622 0.50482 0.24312 0.50168 0.24103 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273719 -0.307720 -0.211647 -0.195654 0.202211 -0.517665 0.439498 -0.454891 0.055627 -0.334317 -0.495759 -0.188772 -0.515500 0.148800 0.272760 -0.521457 0.254327 -0.749046 0.231926 0.241830 0.238544 0.225107 0.219349 0.304145 0.209886 0.255155 0.222164 0.248134 0.236104 0.251226 0.252067 0.257286 0.00000 9.92906249e-01 -9.44709086e-01 -9.67326631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5237 -2.4012 -2.4587 4.2638 -80.9536 -110.8708 -106.4066 13.9955 -7.3891 0.5885 18.4567 -11.4604 -6.9963 13.9955 -7.3891 0.5885 78.5986 -13.3045 -6.3694 27.9907 -46.2528 -15.8893 0.2731 7.6530 -30.0337 1.3150 -4325.4915 -1733.4470 -284.5980 108.6206 76.8535 159.4611 9.4508 105.7662 -0.1561 -1140.4885 -884.5078 -344.0507 2.2798 5.8404 3.7365 0 -841.6934537 6.599E-9 1.688E-5 13.72213,-8.5205563,-5.2015738,10.4053015,-5.4936102,0.4375403 C01 [X(C14H14O4)] 0.9929062 -0.9447091 -0.9673266 @ 0.000073866 -0.000006604 0.000032548 0.000010176 0.000026562 -0.000009038 0.000000443 -0.000000537 0.000006313 -0.000003294 -0.000002887 0.000010421 -0.000001063 0.000012618 0.000001582 0.000003176 0.000008738 0.000006090 0.000024988 -0.000009595 0.000000906 -0.000000483 0.000000702 0.000003268 -0.000003459 0.000008153 -0.000001004 -0.000003122 -0.000006881 -0.000001922 -0.000007661 -0.000018667 -0.000011926 0.000003734 0.000006593 0.000003695 -0.000035420 -0.000014233 -0.000001456 -0.000034946 -0.000002010 -0.000048041 0.000021601 0.000033791 0.000025231 -0.000067761 -0.000004162 0.000012846 -0.000004051 0.000000325 -0.000022219 -0.000011344 0.000046538 -0.000013675 -0.000000151 0.000001092 0.000003992 0.000001661 0.000002329 0.000005275 -0.000003496 0.000004295 0.000002008 -0.000000149 0.000004681 0.000003374 -0.000002572 0.000002276 0.000000007 0.000003216 0.000002102 0.000005449 -0.000004465 0.000004176 0.000000774 0.000003203 -0.000001240 0.000003486 0.000000049 -0.000004619 -0.000008197 0.000019309 -0.000022515 -0.000001446 0.000014297 -0.000010806 -0.000003197 -0.000000605 -0.000020206 -0.000002864 0.000006476 -0.000017924 -0.000009781 -0.000002151 -0.000022086 0.000007502 232.1473999999999 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286884 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29790.inp" -scrdir="/scratch/" chk=000286884-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 000286884 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000121 0.000031 0.093287 0.024865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.252668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.6579321527 208 488 208 65 65 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 0 232.1473999999999 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869225 0.000000 4.966450 6.414041 0.000000 4.759065 2.358966 7.434679 0.000000 3.728410 4.260620 2.406855 5.102007 0.000000 6.205836 6.722567 2.418506 7.009131 2.622611 0.000000 4.285855 3.791315 3.723447 4.212437 1.438098 3.143683 0.000000 7.015016 7.062446 3.489963 7.257795 3.290301 1.548349 3.277657 0.000000 4.856066 5.754817 1.268179 6.492986 1.504118 1.524801 2.616396 2.572831 0.000000 5.756824 4.920395 4.436022 4.872206 2.618723 3.082360 1.478092 2.586905 3.222282 0.000000 2.404600 3.709956 2.780908 5.031406 1.418136 3.834084 2.467185 4.663633 2.464370 3.874266 0.000000 6.799594 6.249492 4.386456 6.195674 3.266031 2.569924 2.593362 1.511093 3.241121 1.366351 4.663433 0.000000 3.764374 2.478928 4.842795 2.972275 2.445558 4.537637 1.425164 4.666138 3.872372 2.445960 2.790892 3.773442 0.000000 1.402451 2.432238 4.182089 4.094736 2.478032 5.051284 2.886451 5.731408 3.793040 4.355028 1.405718 5.418388 2.455007 0.000000 2.499254 1.426239 5.035236 2.873275 2.834927 5.316569 2.476681 5.712263 4.331515 3.767674 2.422151 5.032120 1.403632 1.424218 0.000000 1.479604 2.995097 6.043860 5.230473 4.808666 7.375380 5.194250 8.010275 5.984973 6.601358 3.563204 7.695055 4.464245 2.463357 3.138594 0.000000 4.071978 1.429516 7.446268 1.241833 5.171198 7.398430 4.452804 7.682631 6.645977 5.336973 4.822431 6.698884 3.075071 3.644228 2.491736 4.258730 0.000000 4.798721 2.388500 8.751850 2.471140 6.548441 8.868136 5.893292 9.142802 8.037041 6.776102 6.036851 8.142339 4.490948 4.726492 3.750689 4.587631 1.510445 0.000000 6.243958 6.565220 3.159280 6.522061 2.848498 1.107624 3.138515 2.171457 2.163842 3.049739 4.016802 2.728438 4.411365 5.085869 5.221341 7.507490 7.058039 8.553994 0.000000 6.881216 7.689235 2.472128 8.036767 3.498054 1.103600 4.209499 2.184869 2.121973 4.164291 4.531763 3.497629 5.591845 5.845153 6.273357 8.077924 8.408302 9.866213 1.795233 0.000000 7.147949 7.344014 3.396465 7.829159 3.548934 2.190970 3.687198 1.111376 2.764049 3.135411 4.811347 2.163359 5.037437 5.915217 5.995557 8.013811 8.111148 9.515200 3.092441 2.581034 0.000000 8.053348 8.059865 4.296075 8.060693 4.326570 2.164295 4.270550 1.106797 3.488601 3.402726 5.694123 2.138510 5.630918 6.776239 6.727913 9.090064 8.587428 10.065385 2.564327 2.408805 1.765496 0.000000 6.195793 4.827291 5.504667 4.449357 3.519475 4.140021 2.158266 3.527161 4.296537 1.099365 4.617892 2.090938 2.519958 4.815145 3.923112 6.914128 5.009438 6.387788 3.985033 5.214716 4.055107 4.197133 0.000000 2.602005 4.585537 2.407099 6.005082 2.166129 4.075217 3.451605 5.093208 2.607781 4.771973 1.094033 5.375744 3.884909 2.156724 3.414338 3.760202 5.740453 6.864711 4.365566 4.532128 5.144545 6.074221 5.605434 0.000000 7.788214 6.972142 5.430241 6.699356 4.342771 3.495639 3.522023 2.218562 4.317418 2.101218 5.724458 1.099116 4.520713 6.392752 5.861127 8.622956 7.286975 8.695004 3.576190 4.300764 2.757250 2.386573 2.331349 6.465523 0.000000 4.649138 2.704880 5.825762 2.563987 3.439052 5.223790 2.175891 5.117438 4.777715 2.604042 3.884012 3.959689 1.093240 3.437175 2.155341 5.183813 2.864681 4.230236 5.015719 6.315768 5.535872 5.989581 2.192961 4.978031 4.473334 0.000000 2.130859 3.547047 5.796982 5.872214 4.758671 7.274927 5.204780 7.795976 5.837094 6.548999 3.594135 7.549184 4.627110 2.763342 3.478346 1.106651 4.918819 5.302097 7.565265 7.943524 7.649665 8.895335 6.913999 3.722003 8.466742 5.371254 0.000000 2.142566 2.324169 6.737166 4.571509 5.171587 7.789141 5.258541 8.297348 6.497387 6.583139 4.093674 7.783446 4.270602 2.789687 2.939878 1.102649 3.470594 3.595853 7.842196 8.592589 8.356254 9.372146 6.719922 4.523322 8.629494 4.786761 1.810504 0.000000 2.057520 3.879143 6.666623 5.987657 5.668780 8.161628 6.172645 8.911806 6.741361 7.609434 4.330639 8.679644 5.478072 3.335142 4.119915 1.100227 4.997956 5.132992 8.274294 8.787313 8.918603 9.978149 7.952420 4.316400 9.635764 6.204860 1.805888 1.810707 0.000000 5.033441 2.600723 8.977293 3.208339 6.796468 9.189852 6.118791 9.344578 8.299856 6.965421 6.284023 8.319710 4.704479 4.964071 3.985202 4.542909 2.158343 1.103149 8.991268 10.200159 9.604374 10.303029 6.546938 7.112392 8.840526 4.406341 5.081853 3.466118 5.139978 0.000000 5.801688 3.341026 9.582819 2.638689 7.317393 9.494054 6.543566 9.721710 8.788705 7.277477 6.920508 8.632494 5.153093 5.665560 4.606358 5.669368 2.146616 1.099177 9.087877 10.512105 10.170092 10.581897 6.769472 7.782455 9.092595 4.721933 6.399743 4.688282 6.177455 1.805132 0.000000 4.471529 2.682151 8.845489 3.142419 6.794686 9.188503 6.352884 9.622211 8.250827 7.392953 6.077499 8.747978 5.013440 4.712135 4.027686 4.195958 2.151618 1.104384 8.876594 10.127577 9.984347 10.570028 7.133510 6.772988 9.392641 4.958956 5.053128 3.254226 4.527921 1.779225 1.799267 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,16,12,8,10,6,13,11,17,7,5,9,14,15,4,3,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:32OOO1O1C3CC3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3s5s6;s7;s5;s8s10;s7;s1s11;s2s13s14;s1;s2s4;s17;s6;s6;s8;s8;s10;s11;s12;s13;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7181247 0.2558820 0.1976192 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= 9316 NPrTT= 48006 LenC2= 8292 LenP2D= 27136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.346632522234 -841.141742554939 0.204889967295 -841.515887407565 -0.374144852626 -841.633756218788 -0.117868811223 -841.687788187889 -0.054031969100 -841.692809026760 -0.005020838872 -841.693260059459 -0.000451032699 -841.693433104715 -0.000173045255 -841.693452945922 -0.000019841208 -841.693456758734 -0.000003812811 -841.693433608085 0.000023150649 -841.693433733313 -0.000000125228 -841.693433832604 -0.000000099290 -841.693433938353 -0.000000105750 -841.693433969580 -0.000000031227 -841.693433970863 -0.000000001283 -841.693433970981 -0.000000000117 -841.693433970985 -0.000000000005 -841.693433971 18 8.377026578641e+02 -4.494753192321e+03 1.550699168333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 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= 9.39D-15 1.01D-09 XBig12= 6.12D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.99D+02 2.51D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 6.28D-01 5.44D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.82D-04 1.34D-03. 73 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 2.85D-08 1.20D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 3.41D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.72D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.015 16.049 182.043 -1.325 4.609 92.718 464.721 38.026 392.844 -0.370 12.229 158.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.600S 2018-04-16T02:13:34.000+02:00 -18.83027 -18.78932 -18.78402 -18.75130 -10.05438 -9.98740 -9.98492 -9.97574 -9.94609 -9.93697 -9.92674 -9.92474 -9.92222 -9.91553 -9.91526 -9.91486 -9.91351 -9.90550 -1.02981 -0.96896 -0.95607 -0.94615 -0.79903 -0.75001 -0.72108 -0.71068 -0.68832 -0.67569 -0.63821 -0.61318 -0.58935 -0.56496 -0.54596 -0.50292 -0.48283 -0.46610 -0.45568 -0.44815 -0.43778 -0.43358 -0.42315 -0.41013 -0.40810 -0.39622 -0.38952 -0.38445 -0.37861 -0.37454 -0.37315 -0.36487 -0.35556 -0.34731 -0.33628 -0.33243 -0.31879 -0.31200 -0.30134 -0.29952 -0.29088 -0.26655 -0.24864 -0.23590 -0.23071 -0.19978 -0.19734 -0.10116 -0.06919 -0.05964 -0.01797 0.00591 0.02879 0.05782 0.08317 0.09254 0.09759 0.10908 0.11022 0.11671 0.11853 0.12917 0.13008 0.14154 0.14740 0.15404 0.15660 0.16463 0.16869 0.17202 0.17332 0.18331 0.18341 0.19219 0.19816 0.20794 0.21668 0.22350 0.23516 0.23776 0.24547 0.24924 0.25509 0.26887 0.27704 0.27975 0.28533 0.29349 0.29807 0.30714 0.31044 0.32021 0.32294 0.33222 0.34042 0.34657 0.34821 0.36087 0.36523 0.37196 0.37968 0.38265 0.39992 0.40407 0.41100 0.41676 0.42583 0.43501 0.44816 0.45163 0.45995 0.48258 0.48846 0.49444 0.51273 0.52695 0.54328 0.54871 0.56924 0.57634 0.59147 0.60754 0.61404 0.61986 0.63537 0.65942 0.67687 0.69581 0.70754 0.74674 0.75906 0.77341 0.78841 0.81453 0.81868 0.84785 0.85789 0.87758 0.88448 0.89249 0.89827 0.91121 0.93973 0.94587 0.95162 0.97392 0.98248 1.02505 1.02530 1.03875 1.04138 1.06957 1.07660 1.09385 1.10598 1.12062 1.12899 1.13808 1.14823 1.16643 1.17744 1.19031 1.25447 1.26749 1.28702 1.34235 1.40102 1.43876 1.61751 1.66515 1.70721 1.73637 22.27601 22.34857 22.46406 22.51709 22.53868 22.57123 22.59034 22.59407 22.61544 22.64556 22.68950 22.71628 22.72629 22.78482 41.49764 41.51283 41.54219 41.54969 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273702 -0.307721 -0.211635 -0.195642 0.202316 -0.517814 0.439357 -0.454699 0.055615 -0.334308 -0.495756 -0.188751 -0.515445 0.148777 0.272732 -0.521455 0.254297 -0.749059 0.231963 0.241839 0.238488 0.225072 0.219355 0.304185 0.209863 0.255148 0.222158 0.248129 0.236101 0.251232 0.252073 0.257288 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 O O O O C C C C C C C C C C C C C C -0.273702 -0.307721 -0.211635 -0.195642 0.202316 -0.044012 0.439357 0.008862 0.055615 -0.114953 -0.191571 0.021112 -0.260298 0.148777 0.272732 0.184932 0.254297 0.011533 0.00000 1.05161269e+00 -9.20430407e-01 -9.27948058e-01 2.61014780e+02 1.60493607e+01 1.82043195e+02 -1.32467831e+00 4.60898780e+00 9.27177189e+01 -13.4438 -9.1494 -6.2700 -0.0007 -0.0005 -0.0002 24.6807 36.1742 47.1738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5344 35.7947 47.1630 63.5761 73.0650 82.7878 94.3953 133.1911 153.4417 175.6849 205.0512 224.2968 241.0903 272.0073 281.3640 335.5452 349.4362 379.5686 414.8684 449.4663 467.4844 487.9821 527.8262 547.7570 557.6974 602.4466 623.7601 642.7300 681.7082 710.9481 750.4120 759.5537 770.9825 787.0209 829.3692 877.1114 892.1437 903.0663 926.4454 945.8925 984.3179 988.0122 995.5287 1012.3892 1039.7533 1078.1837 1107.6002 1109.8885 1139.2140 1152.0725 1162.5634 1176.8098 1191.3012 1237.2982 1248.6784 1273.7678 1285.2317 1312.1911 1349.0892 1360.1707 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