Gaussian 09 GINC-KIMIK2121 CBGUSER 000032528 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10896.inp" -scrdir="/scratch/" chk=000032528.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032528 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 32 14 4 6 7 10 5 11 12 8 9 15 8 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 33 34 1.4567 1.4566 1.0197 1.1606 1.563 1.5638 1.5572 1.5185 1.5515 1.5422 1.5429 1.5486 1.5443 1.0924 1.5447 1.0975 1.5375 1.0946 1.0959 1.0956 1.0951 1.095 1.0951 1.095 1.0949 1.0947 1.096 1.0919 1.0963 1.0966 1.0915 1.0958 1.4662 1.0941 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 13 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 17 5 5 5 6 6 19 5 5 5 7 7 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 14 14 33 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 32 32 6 7 10 7 10 10 5 11 12 11 12 12 8 9 15 9 15 15 3 8 16 8 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 33 34 33 34 34 110.9622 109.3399 109.8821 102.0863 102.3392 116.6183 108.3066 113.6719 112.6623 91.5219 115.9657 115.4299 113.9244 114.1179 105.8584 103.935 103.41 115.6888 106.2918 113.1891 113.2542 115.4555 112.6897 107.4468 102.4738 109.0436 109.594 103.0235 113.3314 111.8722 111.6058 110.5605 106.5376 102.9575 111.5374 109.7005 110.6448 114.8282 107.2203 102.828 111.4938 112.6808 110.8284 111.7735 107.2896 111.1113 111.2966 111.3241 107.456 107.7203 107.7484 110.6232 114.5687 110.3631 106.5734 107.658 106.7318 110.1964 114.9284 110.6672 106.1169 107.5867 106.9931 111.6358 112.354 109.9847 106.9314 108.6082 107.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 2 2 14 14 13 13 17 17 -1 -2 180.186 estimate D2E/DX2|estimate D2E/DX2 179.9181 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 32 32 32 6 6 6 32 32 32 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 8 16 3 8 16 14 33 34 14 33 34 5 11 12 5 11 12 5 11 12 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 8 9 15 8 9 15 8 9 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 5 21 22 5 21 22 5 21 22 -176.8259 -59.5478 61.2768 61.813 179.091 -60.0844 179.5586 59.4347 -59.8091 -59.3991 -179.5231 61.2331 -56.5016 -174.1575 61.2245 55.5634 -62.0925 173.2895 178.9853 61.3294 -63.2886 161.5946 38.7169 -77.3682 54.0746 -68.803 175.1119 -71.952 165.1703 49.0852 -36.4587 -157.2132 82.3104 70.8869 -49.8676 -170.344 -162.4987 76.7468 -43.7296 -177.7129 -58.0017 62.2232 63.8999 -176.3889 -56.164 -59.7897 59.9214 -179.8537 55.051 -55.8218 179.7705 174.4536 63.5808 -60.827 -63.8002 -174.673 60.9193 -72.3644 48.1108 168.5975 -176.7455 -56.2703 64.2164 57.0451 177.5203 -61.993 -173.4747 -53.6632 67.6538 -69.2876 50.5239 171.8409 56.8039 176.6153 -62.0677 -33.7765 84.8926 -156.4631 74.975 -166.3559 -47.7116 -160.0877 -41.4186 77.2256 36.0348 -82.7548 156.531 -73.0889 168.1214 47.4073 162.0139 43.2242 -77.49 -127.9192 112.7902 -8.7366 -3.1956 -122.4863 115.9869 112.4918 -6.7988 -128.3256 0.5268 119.7808 -120.5911 122.4533 -118.2928 1.3353 -119.1525 0.1015 119.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7388 LenP2D= 25327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.09D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00237 0.00327 0.00511 0.00606 0.00681 0.00764 0.01812 0.02191 0.02332 0.02623 0.02919 0.03521 0.03790 0.04083 0.04319 0.04632 0.04904 0.04963 0.05037 0.05114 0.05174 0.05222 0.05375 0.05409 0.05486 0.05556 0.05565 0.05600 0.05744 0.06102 0.06630 0.06720 0.06853 0.07110 0.07187 0.07621 0.07737 0.07819 0.08116 0.09078 0.09278 0.10534 0.11162 0.11624 0.12046 0.13243 0.15597 0.15952 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16030 0.16062 0.16397 0.17708 0.20914 0.22757 0.22982 0.23635 0.24712 0.25444 0.25642 0.27292 0.27842 0.28300 0.28310 0.29510 0.30724 0.33552 0.33989 0.34069 0.34074 0.34140 0.34154 0.34182 0.34187 0.34219 0.34233 0.34250 0.34259 0.34273 0.34356 0.34414 0.34566 0.34589 0.34661 0.34938 0.36166 0.37013 0.37892 0.44284 1.24471 RFO step: Lambda=-2.54816427D-07. 1 2 0.00103239 0.00000091 0.00000058 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80617 2.79419 1.94638 2.25364 3.00512 2.96695 2.96115 2.89753 2.97071 2.92685 2.92941 2.94832 2.94078 2.08609 2.97274 2.11317 2.96729 2.08335 2.08852 2.08773 2.08832 2.08768 2.08672 2.09366 2.08925 2.09162 2.09102 2.08249 2.09121 2.09104 2.08291 2.09153 2.79123 2.09161 2.11732 1.97735 1.94941 1.93724 1.75877 1.78043 2.04210 1.86742 1.99239 1.99462 1.62415 1.98289 2.01220 1.99131 1.98828 1.86330 1.79437 1.79003 2.01044 1.86869 1.98574 1.99266 1.96836 1.97488 1.91526 1.80256 1.88441 1.91375 1.81626 1.93093 1.93136 1.94894 1.95472 1.88213 1.80326 1.95397 1.93470 1.95236 1.93349 1.88625 1.79299 1.94444 1.94688 1.94937 1.95717 1.87421 1.95091 1.93736 1.94953 1.86167 1.87649 1.88389 1.92867 1.98194 1.92061 1.87753 1.87233 1.87871 1.91578 1.98663 1.93373 1.87199 1.87042 1.88068 1.94980 1.89807 1.98897 1.88599 1.88027 1.85602 3.14773 3.15713 3.00009 -1.24497 0.89859 0.79687 2.83500 -1.30462 3.13085 1.05073 -1.01619 -0.94267 -3.02280 1.19347 -0.98567 -3.04520 1.07931 0.93701 -1.12252 3.00199 3.12693 1.06740 -1.09127 2.80511 0.66714 -1.35900 0.95089 -1.18708 3.06997 -1.27392 2.87129 0.84516 -0.57426 -2.66985 1.52839 1.26454 -0.83105 -2.91600 -2.79515 1.39245 -0.69250 -3.07779 -1.00154 1.10196 1.15838 -3.04856 -0.94505 -0.99932 1.07693 -3.10275 0.95955 -0.97849 3.12935 3.01201 1.07397 -1.10137 -1.12529 -3.06333 1.04451 -1.30903 0.80245 2.90958 3.14113 -1.03057 1.07656 0.92867 3.04016 -1.13590 -3.12918 -1.03098 1.09169 -1.28072 0.81747 2.94015 0.93354 3.03173 -1.12878 -0.58059 1.52308 -2.65241 1.29816 -2.88135 -0.77365 -2.76659 -0.66292 1.44478 0.65938 -1.42990 2.75906 -1.22243 2.97147 0.87725 2.84641 0.75712 -1.33710 -2.19276 1.98566 -0.12010 -0.05915 -2.16391 2.01351 1.94603 -0.15874 -2.26450 -0.04446 2.04140 -2.13702 2.03893 -2.15840 -0.05364 -2.13132 -0.04546 2.05930 -0.00008 0.00003 0.00007 0.00023 -0.00003 0.00009 0.00003 0.00001 0.00003 0.00003 0.00003 0.00004 0.00007 -0.00001 -0.00007 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00008 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 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-0.00099 -0.00117 -0.00102 -0.00012 -0.00001 0.00006 -0.00073 -0.00062 -0.00055 -0.00019 -0.00008 -0.00001 2.80594 2.79421 1.94652 2.25383 3.00502 2.96727 2.96122 2.89762 2.97085 2.92694 2.92951 2.94842 2.94093 2.08609 2.97259 2.11320 2.96712 2.08333 2.08852 2.08773 2.08842 2.08764 2.08680 2.09370 2.08929 2.09162 2.09106 2.08249 2.09123 2.09103 2.08293 2.09159 2.79130 2.09169 2.11747 1.97746 1.94919 1.93730 1.75836 1.78065 2.04199 1.86770 1.99234 1.99471 1.62408 1.98263 2.01209 1.99155 1.98834 1.86342 1.79433 1.79023 2.01033 1.86855 1.98567 1.99282 1.96826 1.97489 1.91553 1.80254 1.88437 1.91361 1.81634 1.93047 1.93137 1.94874 1.95474 1.88264 1.80323 1.95418 1.93471 1.95226 1.93344 1.88622 1.79292 1.94454 1.94679 1.94945 1.95712 1.87424 1.95089 1.93726 1.94954 1.86157 1.87663 1.88397 1.92867 1.98190 1.92057 1.87764 1.87223 1.87878 1.91574 1.98650 1.93374 1.87211 1.87038 1.88079 1.94954 1.89812 1.98909 1.88631 1.88015 1.85593 3.14805 3.15689 3.00081 -1.24434 0.89925 0.79759 2.83563 -1.30396 3.13238 1.05200 -1.01493 -0.94129 -3.02168 1.19458 -0.98622 -3.04591 1.07876 0.93669 -1.12300 3.00167 3.12682 1.06714 -1.09138 2.80597 0.66806 -1.35789 0.95158 -1.18633 3.07092 -1.27352 2.87176 0.84581 -0.57407 -2.66923 1.52865 1.26444 -0.83072 -2.91602 -2.79503 1.39299 -0.69231 -3.07763 -1.00159 1.10195 1.15924 -3.04791 -0.94437 -0.99887 1.07718 -3.10247 0.95968 -0.97826 3.12930 3.01188 1.07394 -1.10168 -1.12502 -3.06296 1.04460 -1.30917 0.80243 2.90961 3.14109 -1.03049 1.07668 0.92829 3.03990 -1.13612 -3.12932 -1.03110 1.09162 -1.28098 0.81725 2.93997 0.93373 3.03195 -1.12851 -0.58005 1.52359 -2.65179 1.29886 -2.88068 -0.77288 -2.76585 -0.66221 1.44560 0.65934 -1.43004 2.75888 -1.22247 2.97134 0.87707 2.84646 0.75708 -1.33719 -2.19349 1.98475 -0.12086 -0.06001 -2.16496 2.01261 1.94504 -0.15991 -2.26552 -0.04457 2.04139 -2.13696 2.03820 -2.15902 -0.05419 -2.13151 -0.04554 2.05929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000026 0.007593 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.781404e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 13 32 14 4 6 7 10 5 11 12 8 9 15 8 16 9 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 33 34 1.485 1.4786 1.03 1.1926 1.5902 1.57 1.567 1.5333 1.572 1.5488 1.5502 1.5602 1.5562 1.1039 1.5731 1.1182 1.5702 1.1025 1.1052 1.1048 1.1051 1.1048 1.1042 1.1079 1.1056 1.1068 1.1065 1.102 1.1066 1.1065 1.1022 1.1068 1.4771 1.1068 1.1204 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 6 13 4 4 4 6 6 7 3 3 3 5 5 11 4 4 4 8 8 9 1 1 1 3 3 8 3 3 3 9 9 17 5 5 5 6 6 19 5 5 5 7 7 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 14 14 33 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 32 32 6 7 10 7 10 10 5 11 12 11 12 12 8 9 15 9 15 15 3 8 16 8 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 33 34 33 34 34 113.2936 111.6931 110.9957 100.7703 102.0109 117.0037 106.9955 114.1558 114.2832 93.057 113.6112 115.2905 114.0935 113.9201 106.7594 102.8096 102.5611 115.1898 107.0683 113.7745 114.1712 112.7786 113.1523 109.7362 103.2789 107.969 109.6497 104.0643 110.6343 110.6586 111.6663 111.9973 107.8379 103.3192 111.9541 110.8503 111.8618 110.7809 108.0744 102.7309 111.4082 111.548 111.6905 112.1374 107.3842 111.779 111.0027 111.7001 106.6656 107.515 107.9391 110.5044 113.5568 110.0427 107.5746 107.2769 107.6419 109.7663 113.8257 110.7948 107.257 107.1671 107.7553 111.7155 108.7516 113.9595 108.0593 107.7313 106.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A70 2 14 13 17 -1 180.3517 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 32 32 32 6 6 6 32 32 32 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 7 7 7 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 15 15 15 4 4 4 8 8 8 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 8 16 3 8 16 14 33 34 14 33 34 5 11 12 5 11 12 5 11 12 1 8 16 1 8 16 1 8 16 9 17 18 9 17 18 9 17 18 23 24 25 23 24 25 23 24 25 8 9 15 8 9 15 8 9 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 5 21 22 5 21 22 5 21 171.8922 -71.3315 51.4856 45.6573 162.4336 -74.7493 179.3845 60.2023 -58.2235 -54.0112 -173.1934 68.3808 -56.4749 -174.477 61.84 53.6867 -64.3154 172.0016 179.1599 61.1577 -62.5253 160.7208 38.2241 -77.8647 54.4819 -68.0148 175.8964 -72.9902 164.513 48.4242 -32.9028 -152.9713 87.57 72.4527 -47.6158 -167.0745 -160.15 79.7815 -39.6772 -176.3443 -57.3843 63.1379 66.3705 -174.6695 -54.1474 -57.2566 61.7034 -177.7745 54.9781 -56.0635 179.2984 172.5757 61.5341 -63.104 -64.4745 -175.5161 59.8458 -75.0021 45.9772 166.7069 179.9735 -59.0473 61.6824 53.209 174.1882 -65.082 -179.2886 -59.0709 62.5495 -73.38 46.8378 168.4581 53.4877 173.7054 -64.6742 -33.2656 87.2658 -151.972 74.3793 -165.0893 -44.327 -158.5138 -37.9823 82.7799 37.7798 -81.9273 158.0826 -70.0401 170.2528 50.2627 163.0871 43.38 -76.6101 -125.6358 113.7699 -6.8813 -3.3888 -123.9831 115.3657 111.4991 -9.0952 -129.7464 -2.5472 116.9637 -122.4424 116.8218 -123.6672 -3.0734 -122.1155 -2.6045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.442940 0.000000 2.554533 5.975920 0.000000 3.770530 7.178159 1.563005 0.000000 3.549424 6.666131 2.231353 1.551498 0.000000 1.456748 4.811063 1.563751 2.431427 2.420125 0.000000 2.968285 6.035517 1.557153 2.430623 2.408940 2.529765 0.000000 2.498820 5.381251 2.423794 2.441848 1.548624 1.544670 2.922871 0.000000 3.600068 6.507841 2.422336 2.429647 1.544257 2.954101 1.537513 2.474818 0.000000 3.219980 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15934 0.83085 0.83379 0.80827 0.89673 1.03430 1.12586 0.09125 0.19414 0.34388 1.16037 0.82965 0.94902 0.73154 1.03975 0.83158 0.86848 0.16355 0.21513 0.20336 1.17437 0.81384 0.71838 0.55101 0.84345 0.87475 0.85797 -0.03518 -0.03844 -0.07116 1.17437 0.81395 0.72088 0.49071 0.85945 0.85698 0.85563 -0.08482 0.01519 -0.06389 1.17435 0.81399 0.72319 0.59731 0.85962 0.88686 0.86859 0.10248 0.14744 0.05670 1.17433 0.81399 0.72677 0.59118 0.81647 0.89895 0.88741 -0.02542 0.17429 0.11711 1.17425 0.81414 0.71983 0.64182 0.93958 0.85444 0.88146 0.26352 0.11258 0.15353 1.17426 0.81412 0.72194 0.63322 0.88524 0.87118 0.92108 0.14822 0.11360 0.25339 1.17427 0.81417 0.72334 0.61872 0.92316 0.88576 0.86380 0.25092 0.14663 0.10056 1.17418 0.81422 0.72311 0.72265 0.92424 0.89057 0.92574 0.25269 0.16977 0.23980 1.17421 0.81421 0.72333 0.71968 0.88034 0.92344 0.92324 0.17217 0.23497 0.23817 1.17421 0.81422 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AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498947 0.000000 2.544698 6.002544 0.000000 3.783799 7.272339 1.590239 0.000000 3.594007 6.845184 2.294948 1.572033 0.000000 1.484960 4.910180 1.570044 2.434553 2.457572 0.000000 2.917508 6.029597 1.566972 2.453846 2.442196 2.521639 0.000000 2.552780 5.588116 2.464610 2.448065 1.560182 1.573105 2.929348 0.000000 3.634630 6.660228 2.473225 2.440718 1.556194 2.998553 1.570221 2.506225 0.000000 3.224531 6.363863 1.533309 2.663481 3.773256 2.605063 2.604344 3.870080 3.863931 0.000000 5.090073 8.561357 2.626922 1.548824 2.618787 3.875615 2.985353 3.883708 2.953739 3.234071 0.000000 4.437114 7.815834 2.652957 1.550178 2.617346 2.963867 3.900917 2.991512 3.879870 3.280055 2.487278 0.000000 1.478620 2.669563 3.873223 4.895623 4.540056 2.475472 4.337757 3.147265 4.802718 4.498450 6.330172 5.242982 0.000000 2.446255 1.192576 4.986887 6.179844 5.773272 3.782944 5.170028 4.462239 5.747339 5.450181 7.528017 6.657239 1.477056 0.000000 4.591104 7.709148 3.348829 2.273134 1.103913 3.442016 3.443000 2.245316 2.246598 4.769255 2.978287 2.952095 5.378745 6.632604 0.000000 2.139407 5.221741 2.190610 2.786961 3.148877 1.118241 3.491163 2.215443 3.984353 2.752796 4.245883 2.710231 2.676046 4.066514 3.991274 0.000000 2.442477 5.133164 2.210970 3.401545 3.184441 2.657011 1.102461 3.223113 2.226940 3.032149 4.079727 4.733402 3.824525 4.395579 4.198084 3.689506 0.000000 3.865134 6.843972 2.213328 2.930264 3.228565 3.490949 1.105196 3.969278 2.233178 2.737321 2.898567 4.395442 5.326183 6.066079 4.112738 4.346360 1.784196 0.000000 3.261967 6.034070 3.261493 2.939463 2.223404 2.233718 3.975289 1.104778 3.480498 4.522008 4.395437 2.920467 3.472795 4.873087 2.507314 2.366427 4.306554 4.975275 0.000000 2.574539 5.085529 3.188194 3.392724 2.209691 2.220237 3.199971 1.105091 2.625067 4.601497 4.708133 4.088186 2.957813 4.051301 2.752791 3.008201 3.196846 4.282894 1.788664 0.000000 4.701385 7.697869 3.216448 2.874913 2.212979 4.011108 2.228978 3.485651 1.104753 4.441703 2.803729 4.326763 5.904365 6.821501 2.526169 4.931085 2.993412 2.392950 4.354664 3.637817 0.000000 3.662657 6.241006 3.260054 3.411766 2.214359 3.371571 2.234218 2.678757 1.104247 4.665817 4.048951 4.739670 4.639938 5.416621 2.723309 4.430358 2.393991 2.973473 3.649825 2.321203 1.780115 0.000000 3.014857 5.725289 2.199796 3.617364 4.482922 2.936173 2.865451 4.363186 4.327186 1.107916 4.217904 4.301305 4.264372 4.951928 5.547523 3.162501 2.895013 2.973105 5.094274 4.901666 4.975214 4.954832 0.000000 4.225124 7.339458 2.188269 2.920167 4.180794 3.560538 2.886715 4.627196 4.115325 1.105586 2.917187 3.626662 5.561462 6.471241 5.084907 3.762776 3.487720 2.593722 5.304915 5.371206 4.431029 5.034070 1.775489 0.000000 3.595065 6.630320 2.197986 2.974636 4.219333 2.840170 3.567315 4.138759 4.649266 1.106837 3.663772 3.030632 4.620052 5.668501 5.129537 2.528389 3.991580 3.798605 4.544885 4.994629 5.264254 5.453765 1.786248 1.789197 0.000000 5.539113 8.999086 3.006302 2.196330 3.571443 4.338425 3.625108 4.640641 3.933297 3.076461 1.106520 2.667470 6.784868 7.975332 3.983321 4.505682 4.664607 3.378441 5.078697 5.546087 3.826415 5.035408 4.102048 2.524918 3.325783 0.000000 5.197320 8.548626 2.827480 2.231045 2.917330 4.210364 2.604900 4.247897 2.641047 3.426234 1.102008 3.484601 6.547018 7.601759 3.351823 4.794341 3.677882 2.207157 4.958582 4.880840 2.233389 3.707346 4.225678 2.967004 4.124542 1.781907 0.000000 5.902051 9.365751 3.568156 2.190500 2.885977 4.608291 3.855303 4.285034 3.412740 4.294269 1.106622 2.761296 7.043482 8.300613 2.817438 4.932606 4.948905 3.822060 4.626698 5.091199 3.067226 4.429825 5.300298 3.998115 4.615652 1.782225 1.782756 0.000000 5.413802 8.773231 3.595205 2.188070 2.975924 3.929115 4.636156 3.606146 4.314644 4.283120 2.658507 1.106530 6.167170 7.603177 2.901546 3.727528 5.549900 5.058956 3.379118 4.648671 4.560994 5.169166 5.337597 4.468003 4.062096 2.888418 3.721094 2.467611 0.000000 4.080720 7.249781 2.957741 2.235709 2.833922 2.659053 4.274439 2.626545 4.223081 3.659420 3.486008 1.102229 4.603708 6.065674 3.170811 2.148914 4.921034 4.968921 2.241824 3.705406 4.866778 4.895136 4.533185 4.265940 3.278478 3.733300 4.400593 3.753263 1.778470 0.000000 4.825664 8.157377 2.940016 2.201425 3.564861 3.452355 4.328914 3.880433 4.630335 3.011147 2.769107 1.106789 5.668648 7.030702 4.000349 3.008400 5.142783 4.651462 3.856874 4.974975 5.034497 5.557155 4.056244 3.233250 2.499125 2.485578 3.764541 3.192615 1.781110 1.784358 0.000000 1.029978 3.506873 2.682025 4.154646 4.266298 2.096820 3.067114 3.437820 4.148836 2.862815 5.302526 4.823721 2.082908 2.643659 5.328180 2.554643 2.499800 3.800115 4.158202 3.556923 5.132611 4.289964 2.335511 3.845661 3.269137 5.588931 5.340487 6.233581 5.871349 4.583467 5.000823 0.000000 2.112726 3.195518 4.214755 4.949012 4.289639 2.720731 4.580767 2.788552 4.674537 5.124825 6.426734 5.266112 1.106834 2.102472 4.958150 2.996717 4.160385 5.651362 2.952775 2.372413 5.769195 4.367739 5.061369 6.150607 5.262641 7.014804 6.676145 6.996461 6.054539 4.549109 5.875102 2.979912 0.000000 2.187978 3.189100 4.211479 5.143391 5.022667 2.791494 5.002693 3.602886 5.528551 4.609953 6.616101 5.175032 1.120440 2.108346 5.825158 2.515256 4.629842 5.950308 3.663038 3.672852 6.616738 5.513676 4.429783 5.713440 4.462266 6.938264 6.982045 7.319688 6.115094 4.411871 5.468303 2.559250 1.782790 0.000000 1.3734969 0.3873594 0.3827228 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= 177 177 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7380 LenP2D= 25209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.588331966868 -577.645516326815 -0.057184359947 -577.853706835080 -0.208190508265 -577.218982042188 0.634724792892 -577.845354735584 -0.626372693396 -577.925772108325 -0.080417372741 -577.925989753891 -0.000217645566 -577.926077466293 -0.000087712403 -577.926089496629 -0.000012030336 -577.925935190404 0.000154306225 -577.925935735256 -0.000000544852 -577.925935518472 0.000000216784 -577.925935800744 -0.000000282272 -577.925935818154 -0.000000017410 -577.925935818483 -0.000000000329 -577.925935818524 -0.000000000041 -577.925935818541 -0.000000000017 -577.925935819 17 5.755886508153e+02 -3.258754751427e+03 1.146771117761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59560324e+00 -1.75679014e-01 -9.08111044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002154142 0.005858094 0.017494744 0.064250139 -0.004616809 0.030493497 0.004450617 -0.016498177 0.012010657 -0.002572977 0.004552118 -0.005666163 -0.000159776 0.014454501 -0.002713815 -0.008515775 0.005618034 0.004000545 0.003820913 -0.002841467 0.001627234 -0.009435743 0.005735136 -0.007267810 -0.004866362 0.007772096 0.001949163 0.000563069 -0.001127293 -0.002299947 0.003243531 -0.001512343 0.002739184 0.001254697 0.000854256 0.000097574 0.011307478 -0.003574286 0.001962503 -0.056401258 0.003390041 -0.027874805 -0.004436606 0.005464074 -0.003890284 -0.005420880 -0.007496188 -0.011913778 0.006570258 -0.003189043 -0.001691067 -0.004141250 -0.005990162 0.001961861 -0.000426404 0.002301650 -0.006486829 0.005237988 0.001166433 0.004054360 -0.005255313 0.004036458 0.002156819 0.003459428 0.005123872 -0.000995488 0.005394524 -0.003814013 0.004734712 -0.004958639 -0.001767367 0.004011141 -0.000076789 -0.005080242 -0.006809038 -0.002743600 -0.006354772 -0.001670933 0.002208577 0.002298984 0.007010852 -0.003575414 0.003362351 -0.004250284 -0.005712581 0.003056684 -0.001453839 0.007408357 0.000918319 -0.002593221 -0.002971701 -0.006468883 0.000083755 0.004242207 -0.007540490 0.006948525 -0.004874445 0.005448285 -0.000032390 0.005287871 -0.003539852 -0.015727437 0.064250139 0.010949810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.937860532657 -577.937917593780 -0.000057061123 -577.937918197615 -0.000000603835 -577.937918158287 0.000000039328 -577.937918585969 -0.000000427682 -577.937918592070 -0.000000006100 -577.937918592180 -0.000000000111 -577.937918592188 -0.000000000008 -577.937918592197 -0.000000000009 -577.937918592 9 5.747662499569e+02 -3.236775371961e+03 1.136324046057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773313. IVT= 118338 IEndB= 118338 NGot= 2818572288 MDV= 2685763756 LenX= 2685763756 LenY= 2685730915 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= 16290 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 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 -14.018572 -14.000715 -9.972582 -9.952177 -9.933088 -9.911641 -9.911505 -9.898574 -9.893044 -9.889210 -9.886068 -9.884473 -9.883050 -9.882259 -0.854307 -0.834267 -0.791871 -0.695392 -0.685764 -0.676890 -0.650178 -0.609436 -0.597467 -0.568534 -0.538529 -0.494800 -0.478247 -0.454702 -0.442533 -0.433205 -0.425900 -0.413223 -0.401751 -0.389104 -0.368882 -0.361776 -0.352121 -0.348674 -0.340716 -0.335478 -0.330350 -0.319043 -0.304698 -0.303788 -0.297392 -0.293506 -0.291328 -0.279673 -0.275341 -0.274535 -0.253898 -0.247587 -0.186698 -0.025518 -0.010322 0.053283 0.061608 0.069380 0.084369 0.089568 0.099999 0.106461 0.116314 0.118930 0.120108 0.125517 0.131148 0.132752 0.139148 0.141928 0.151036 0.154619 0.157216 0.162596 0.173522 0.176267 0.182385 0.187225 0.192914 0.198754 0.206518 0.209393 0.225436 0.230811 0.240111 0.244141 0.260538 0.262504 0.268488 0.275206 0.291667 0.295097 0.300629 0.305389 0.314429 0.316472 0.325947 0.335138 0.342395 0.353116 0.364186 0.374342 0.379559 0.395868 0.403007 0.411985 0.415213 0.427501 0.436707 0.457773 0.468649 0.471810 0.493116 0.496183 0.509888 0.514102 0.526208 0.538826 0.552032 0.568700 0.577680 0.602720 0.619048 0.633713 0.644828 0.689020 0.691784 0.743156 0.761193 0.790883 0.828451 0.846102 0.878604 0.894116 0.912939 0.931061 0.948555 0.956263 0.967231 0.999079 1.025865 1.046371 1.057965 1.067923 1.075579 1.086843 1.094313 1.108561 1.145728 1.164640 1.169016 1.171483 1.194649 1.204074 1.242734 1.247613 1.260230 1.272129 1.287157 1.300723 1.317755 1.342181 1.378613 1.464142 1.513728 1.616086 22.423279 22.482815 22.590147 22.609625 22.620472 22.637837 22.654314 22.662449 22.688607 22.692764 22.705203 22.721348 31.474675 31.540993 22.047977 22.048100 15.958303 15.949179 15.959108 15.958833 15.959494 15.958235 15.956950 15.955984 15.957816 15.956064 15.957157 15.955981 1.805838 2.100032 1.359944 1.464937 1.350709 1.408723 1.497265 1.392038 1.451195 1.337343 1.391988 1.349645 1.272304 1.103973 1.283122 1.210803 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2.925300 2.704513 2.738467 2.911616 2.879570 2.872631 2.831562 2.647849 2.827476 2.715812 2.691919 2.807476 2.692788 2.793948 3.004233 2.903574 2.780859 3.228093 3.145719 2.915006 2.755456 3.212786 3.041372 3.096839 3.803124 57.415465 57.417278 57.399285 57.391634 57.403515 57.410068 57.403606 57.400765 57.393151 57.391576 57.379634 57.387740 80.061723 80.070477 5.747662499569D+02 PT1570.900S 2017-04-30T21:23:20.000+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 33 34 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.318399 0.007567 0.311019 0.361548 -0.230532 -0.175080 -0.555155 -0.536263 -0.501314 -0.836957 -0.803752 -0.804508 -0.389746 -0.162126 0.254447 0.243448 0.246835 0.228923 0.241101 0.212851 0.238986 0.215900 0.211937 0.232029 0.215300 0.214350 0.242934 0.218197 0.218583 0.237237 0.217914 0.254910 0.261208 0.226606 0.00000 -9.91164 -9.91150 -9.89857 -9.89304 -9.88921 -9.88607 -9.88447 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176 177 178 179 180 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 -14.01857 -14.00071 -9.97258 -9.95218 -9.93309 -9.91164 -9.91150 -9.89857 -9.89304 -9.88921 -9.88607 -9.88447 -9.88305 -9.88226 -0.85431 -0.83427 -0.79187 -0.69539 -0.68576 -0.67689 -0.65018 -0.60944 -0.59747 -0.56853 -0.53853 -0.49480 -0.47825 -0.45470 -0.44253 -0.43320 -0.42590 -0.41322 -0.40175 -0.38910 -0.36888 -0.36178 -0.35212 -0.34867 -0.34072 -0.33548 -0.33035 -0.31904 -0.30470 -0.30379 -0.29739 -0.29351 -0.29133 -0.27967 -0.27534 -0.27454 -0.25390 -0.24759 -0.18670 -0.02552 -0.01032 0.05328 0.06161 0.06938 0.08437 0.08957 0.10000 0.10646 0.11631 0.11893 0.12011 0.12552 0.13115 0.13275 0.13915 0.14193 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15938 0.83088 0.83217 0.81521 0.88174 1.09688 1.05598 0.10817 0.29294 0.29537 1.16045 0.82962 0.95487 0.75097 1.00718 0.82904 0.86917 0.17482 0.22846 0.21049 1.17441 0.81386 0.71722 0.56106 0.83847 0.86480 0.85256 -0.00302 -0.03559 -0.06302 1.17443 0.81395 0.72037 0.50477 0.85183 0.84506 0.84978 -0.07254 0.01750 -0.06105 1.17439 0.81403 0.72303 0.60114 0.85555 0.87632 0.86226 0.11289 0.13810 0.04858 1.17441 0.81401 0.72594 0.59976 0.79976 0.88788 0.88004 -0.03004 0.16183 0.10202 1.17430 0.81415 0.71861 0.65644 0.93343 0.84500 0.87460 0.24917 0.12054 0.15246 1.17431 0.81415 0.72212 0.64253 0.87800 0.85981 0.91492 0.14962 0.12572 0.24229 1.17432 0.81419 0.72287 0.63560 0.91531 0.87444 0.85765 0.23101 0.15043 0.10422 1.17422 0.81425 0.72101 0.73827 0.91739 0.88140 0.91988 0.24605 0.16837 0.24346 1.17424 0.81423 0.72173 0.72949 0.87832 0.91604 0.91600 0.17540 0.23429 0.23493 1.17424 0.81424 0.72173 0.72761 0.92044 0.91299 0.87668 0.24676 0.23366 0.16388 1.17428 0.81426 0.73350 0.64402 0.80334 0.97128 0.88683 0.02609 0.20737 0.11430 1.17467 0.81375 0.78943 0.33068 0.90890 0.77408 0.81520 0.13897 0.21151 0.18871 0.51893 0.23978 0.51827 0.25006 0.51296 0.24552 0.51669 0.25993 0.51732 0.25081 0.51296 0.27633 0.51748 0.25128 0.51582 0.27614 0.51091 0.28340 0.51055 0.25781 0.51074 0.27462 0.51105 0.27812 0.51471 0.24605 0.51028 0.27473 0.51034 0.27455 0.51607 0.25028 0.51069 0.27495 0.50358 0.23441 0.50701 0.23324 0.50433 0.27217 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.368724 -0.015062 0.279264 0.355891 -0.206290 -0.115610 -0.538702 -0.523469 -0.480044 -0.824292 -0.794670 -0.792228 -0.375284 -0.145899 0.241290 0.231669 0.241520 0.223374 0.231870 0.210714 0.231239 0.208043 0.205690 0.231641 0.214643 0.210825 0.239241 0.214988 0.215107 0.233643 0.214365 0.262011 0.259742 0.223503 0.00000 -1.59258914e+00 -2.18101185e-01 -8.81281732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0480 -0.5544 -2.2400 4.6595 -111.9232 -84.6161 -86.1463 0.0900 -8.3491 -1.0984 -17.6947 9.6124 8.0822 0.0900 -8.3491 -1.0984 -138.2506 6.7199 1.2566 13.3049 9.6872 -34.4507 9.9542 1.6967 0.7433 0.1503 -4117.5107 -676.0061 -633.9502 53.8609 -174.9632 24.9659 0.4670 -25.8938 -4.7986 -617.7019 -632.8294 -214.3164 -2.9068 -1.4994 3.3965 0 -577.9379186 2.647E-9 5.002E-5 -13.1555586,7.1466143,6.0089443,0.0669256,-6.2073647,-0.8165986 C01 [X(C12H20N2)] -1.5925891 -0.2181012 -0.8812817 @ -0.000061518 0.000100004 -0.000013015 0.000212936 0.000011851 0.000105585 -0.000051591 -0.000006831 0.000147302 0.000002168 0.000021519 -0.000087067 -0.000000613 -0.000001091 0.000030646 0.000113595 0.000038648 -0.000104219 -0.000061097 0.000034030 0.000098745 -0.000009493 -0.000050905 -0.000020777 0.000012997 -0.000034595 0.000083523 0.000005259 -0.000032432 -0.000066971 0.000000295 -0.000046243 0.000069312 0.000012463 -0.000011292 -0.000053345 0.000018655 0.000066833 -0.000024459 -0.000218413 -0.000048481 -0.000051463 -0.000002948 -0.000022598 -0.000015541 -0.000022907 0.000016056 -0.000013248 0.000016141 0.000016455 -0.000075688 -0.000036434 0.000000766 -0.000018830 0.000020396 -0.000000537 0.000003753 0.000034348 0.000016635 0.000024525 0.000012221 -0.000007445 -0.000005312 0.000021132 0.000015250 0.000008887 0.000006664 0.000002270 0.000021951 -0.000004972 -0.000002068 0.000011752 0.000004700 0.000009555 -0.000012161 -0.000012143 -0.000017407 -0.000020956 0.000009593 -0.000007185 -0.000011358 -0.000007438 -0.000013394 -0.000014614 -0.000003921 -0.000006459 0.000010330 0.000020809 0.000010334 0.000012417 -0.000009853 -0.000018270 -0.000001996 -0.000007661 -0.000061553 0.000037253 -0.000028984 0.000030924 -0.000015151 0.000015610 -0.000002341 -0.000039809 172.1418 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000032528 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28894.inp" -scrdir="/scratch/" chk=000032528-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032528 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000053 0.031765 0.005071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.328415e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.7471484697 180 416 180 53 53 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.498947 0.000000 2.544699 6.002545 0.000000 3.783800 7.272340 1.590239 0.000000 3.594007 6.845184 2.294948 1.572033 0.000000 1.484961 4.910180 1.570045 2.434553 2.457572 0.000000 2.917508 6.029597 1.566971 2.453846 2.442197 2.521639 0.000000 2.552780 5.588116 2.464610 2.448065 1.560182 1.573105 2.929348 0.000000 3.634630 6.660228 2.473225 2.440718 1.556193 2.998553 1.570221 2.506225 0.000000 3.224532 6.363864 1.533309 2.663481 3.773256 2.605064 2.604344 3.870080 3.863932 0.000000 5.090073 8.561357 2.626921 1.548823 2.618787 3.875615 2.985353 3.883707 2.953739 3.234070 0.000000 4.437114 7.815834 2.652957 1.550178 2.617346 2.963867 3.900916 2.991511 3.879870 3.280055 2.487277 0.000000 1.478620 2.669562 3.873223 4.895624 4.540056 2.475473 4.337756 3.147266 4.802718 4.498451 6.330172 5.242983 0.000000 2.446255 1.192576 4.986888 6.179844 5.773272 3.782945 5.170028 4.462240 5.747339 5.450182 7.528016 6.657239 1.477056 0.000000 4.591105 7.709148 3.348829 2.273134 1.103913 3.442016 3.443000 2.245316 2.246598 4.769255 2.978287 2.952095 5.378746 6.632604 0.000000 2.139408 5.221741 2.190610 2.786962 3.148878 1.118241 3.491163 2.215444 3.984354 2.752797 4.245883 2.710232 2.676046 4.066514 3.991274 0.000000 2.442478 5.133164 2.210970 3.401545 3.184442 2.657012 1.102461 3.223113 2.226941 3.032150 4.079727 4.733402 3.824525 4.395579 4.198085 3.689506 0.000000 3.865135 6.843973 2.213329 2.930264 3.228565 3.490950 1.105197 3.969278 2.233179 2.737322 2.898567 4.395442 5.326184 6.066079 4.112739 4.346361 1.784196 0.000000 3.261968 6.034070 3.261493 2.939463 2.223404 2.233717 3.975288 1.104777 3.480498 4.522008 4.395437 2.920468 3.472795 4.873087 2.507314 2.366427 4.306554 4.975275 0.000000 2.574539 5.085529 3.188194 3.392724 2.209691 2.220237 3.199971 1.105091 2.625067 4.601497 4.708132 4.088186 2.957813 4.051301 2.752791 3.008201 3.196846 4.282894 1.788664 0.000000 4.701385 7.697869 3.216448 2.874914 2.212980 4.011108 2.228978 3.485650 1.104753 4.441704 2.803730 4.326763 5.904365 6.821501 2.526170 4.931086 2.993412 2.392949 4.354663 3.637816 0.000000 3.662658 6.241006 3.260054 3.411766 2.214359 3.371571 2.234218 2.678757 1.104246 4.665817 4.048950 4.739669 4.639938 5.416622 2.723309 4.430358 2.393992 2.973473 3.649825 2.321203 1.780114 0.000000 3.014857 5.725289 2.199796 3.617365 4.482922 2.936173 2.865451 4.363186 4.327186 1.107917 4.217904 4.301305 4.264372 4.951929 5.547524 3.162501 2.895012 2.973106 5.094274 4.901666 4.975214 4.954832 0.000000 4.225124 7.339458 2.188269 2.920167 4.180794 3.560538 2.886715 4.627196 4.115326 1.105585 2.917188 3.626662 5.561462 6.471241 5.084907 3.762776 3.487721 2.593723 5.304915 5.371205 4.431030 5.034070 1.775489 0.000000 3.595065 6.630320 2.197986 2.974636 4.219334 2.840170 3.567315 4.138759 4.649267 1.106837 3.663772 3.030632 4.620052 5.668501 5.129538 2.528389 3.991580 3.798606 4.544885 4.994629 5.264255 5.453765 1.786248 1.789197 0.000000 5.539113 8.999086 3.006301 2.196329 3.571443 4.338425 3.625108 4.640640 3.933297 3.076461 1.106520 2.667469 6.784868 7.975332 3.983321 4.505682 4.664607 3.378441 5.078696 5.546087 3.826415 5.035407 4.102048 2.524918 3.325784 0.000000 5.197320 8.548626 2.827481 2.231045 2.917331 4.210364 2.604900 4.247898 2.641048 3.426234 1.102009 3.484601 6.547019 7.601759 3.351824 4.794342 3.677883 2.207156 4.958583 4.880840 2.233390 3.707346 4.225678 2.967005 4.124543 1.781907 0.000000 5.902051 9.365750 3.568156 2.190499 2.885977 4.608291 3.855303 4.285034 3.412739 4.294268 1.106622 2.761295 7.043482 8.300613 2.817439 4.932606 4.948906 3.822059 4.626698 5.091198 3.067227 4.429824 5.300297 3.998114 4.615651 1.782225 1.782756 0.000000 5.413802 8.773230 3.595204 2.188069 2.975924 3.929114 4.636156 3.606145 4.314644 4.283119 2.658506 1.106530 6.167170 7.603177 2.901545 3.727528 5.549899 5.058956 3.379118 4.648671 4.560994 5.169165 5.337597 4.468002 4.062095 2.888417 3.721094 2.467610 0.000000 4.080721 7.249781 2.957740 2.235709 2.833922 2.659053 4.274439 2.626545 4.223080 3.659419 3.486007 1.102229 4.603709 6.065675 3.170811 2.148914 4.921034 4.968921 2.241825 3.705406 4.866778 4.895136 4.533185 4.265940 3.278478 3.733299 4.400593 3.753262 1.778470 0.000000 4.825664 8.157377 2.940015 2.201425 3.564860 3.452355 4.328914 3.880433 4.630335 3.011146 2.769106 1.106789 5.668648 7.030702 4.000349 3.008400 5.142783 4.651462 3.856874 4.974974 5.034497 5.557154 4.056243 3.233250 2.499124 2.485578 3.764541 3.192614 1.781110 1.784357 0.000000 1.029978 3.506874 2.682025 4.154646 4.266298 2.096820 3.067114 3.437820 4.148836 2.862815 5.302526 4.823721 2.082908 2.643659 5.328180 2.554642 2.499800 3.800116 4.158202 3.556923 5.132611 4.289965 2.335510 3.845661 3.269136 5.588931 5.340487 6.233580 5.871348 4.583467 5.000822 0.000000 2.112727 3.195518 4.214755 4.949013 4.289640 2.720731 4.580767 2.788553 4.674538 5.124825 6.426734 5.266112 1.106834 2.102471 4.958151 2.996718 4.160385 5.651363 2.952775 2.372414 5.769195 4.367739 5.061369 6.150607 5.262641 7.014804 6.676146 6.996461 6.054539 4.549109 5.875102 2.979912 0.000000 2.187978 3.189100 4.211479 5.143391 5.022667 2.791493 5.002692 3.602886 5.528551 4.609954 6.616100 5.175032 1.120440 2.108346 5.825158 2.515256 4.629841 5.950308 3.663037 3.672852 6.616738 5.513676 4.429783 5.713439 4.462265 6.938263 6.982045 7.319688 6.115093 4.411870 5.468303 2.559249 1.782790 0.000000 C12H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,12,10,9,7,14,13,8,5,6,4,3,2,1/E:(1,2)/CRV:6.2,13.1/rA:34NN1CCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s5s6;s5s7;s3;s4;s4;s1;s2s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3734969 0.3873594 0.3827228 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= 7750 NPrTT= 38580 LenC2= 7380 LenP2D= 25209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -577.621594997014 -577.664674174469 -0.043079177455 -577.842550744454 -0.177876569985 -577.040614941846 0.801935802607 -577.833589346836 -0.792974404990 -577.938059099757 -0.104469752921 -577.938058937973 0.000000161784 -577.938223602933 -0.000164664960 -577.938248176899 -0.000024573966 -577.937928688121 0.000319488778 -577.937929077149 -0.000000389028 -577.937928767304 0.000000309845 -577.937929336715 -0.000000569411 -577.937929359616 -0.000000022902 -577.937929360108 -0.000000000492 -577.937929360161 -0.000000000053 -577.937929360179 -0.000000000018 -577.937929360 17 5.747661925671e+02 -3.236775266383e+03 1.136323995986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773617. IVT= 118642 IEndB= 118642 NGot= 2818572288 MDV= 2685763452 LenX= 2685763452 LenY= 2685730611 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 1.55D+02 4.05D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 1.09D+02 4.41D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 6.63D-01 9.51D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 2.27D-04 1.11D-03. 44 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.81D-08 3.22D-05. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.48D-12 1.02D-07. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 6.21D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.985 0.149 117.833 -6.186 -0.704 119.959 248.639 1.927 193.557 -21.574 -3.137 207.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1584.300S 2017-04-30T21:26:42.000+02:00 -14.01857 -14.00072 -9.97258 -9.95218 -9.93309 -9.91164 -9.91150 -9.89857 -9.89304 -9.88921 -9.88607 -9.88447 -9.88305 -9.88226 -0.85431 -0.83427 -0.79187 -0.69539 -0.68576 -0.67689 -0.65018 -0.60944 -0.59747 -0.56853 -0.53853 -0.49480 -0.47825 -0.45470 -0.44253 -0.43321 -0.42590 -0.41322 -0.40175 -0.38910 -0.36888 -0.36178 -0.35212 -0.34867 -0.34072 -0.33548 -0.33035 -0.31904 -0.30470 -0.30379 -0.29739 -0.29351 -0.29133 -0.27967 -0.27534 -0.27453 -0.25390 -0.24759 -0.18670 -0.02552 -0.01032 0.05328 0.06161 0.06938 0.08437 0.08957 0.10000 0.10646 0.11631 0.11893 0.12011 0.12552 0.13115 0.13275 0.13915 0.14193 0.15103 0.15462 0.15721 0.16260 0.17352 0.17627 0.18239 0.18722 0.19291 0.19875 0.20652 0.20939 0.22543 0.23081 0.24011 0.24414 0.26054 0.26250 0.26849 0.27520 0.29166 0.29510 0.30063 0.30539 0.31443 0.31647 0.32594 0.33514 0.34239 0.35311 0.36418 0.37434 0.37956 0.39587 0.40301 0.41198 0.41521 0.42750 0.43670 0.45777 0.46865 0.47181 0.49311 0.49618 0.50988 0.51410 0.52621 0.53882 0.55202 0.56870 0.57768 0.60272 0.61904 0.63371 0.64483 0.68902 0.69178 0.74315 0.76119 0.79088 0.82845 0.84610 0.87861 0.89411 0.91294 0.93106 0.94856 0.95626 0.96723 0.99908 1.02587 1.04637 1.05796 1.06792 1.07558 1.08684 1.09431 1.10856 1.14573 1.16464 1.16902 1.17148 1.19465 1.20407 1.24273 1.24762 1.26023 1.27213 1.28716 1.30072 1.31776 1.34218 1.37861 1.46414 1.51373 1.61608 22.42328 22.48281 22.59014 22.60962 22.62047 22.63783 22.65431 22.66245 22.68861 22.69276 22.70520 22.72135 31.47467 31.54099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.368688 -0.015060 0.279213 0.355961 -0.206266 -0.115735 -0.538715 -0.523485 -0.480052 -0.824310 -0.794641 -0.792241 -0.375291 -0.145900 0.241274 0.231703 0.241537 0.223384 0.231882 0.210714 0.231247 0.208038 0.205702 0.231650 0.214653 0.210819 0.239241 0.214979 0.215113 0.233650 0.214366 0.262013 0.259740 0.223501 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 N N C C C C C C C C C C C C -0.106675 -0.015060 0.279213 0.355961 0.035008 0.115968 -0.073794 -0.080888 -0.040767 -0.172304 -0.129602 -0.129111 0.107951 -0.145900 0.00000 -1.59484276e+00 2.57231244e-01 8.66446168e-01 1.61984574e+02 1.48583012e-01 1.17833237e+02 -6.18644984e+00 -7.04110606e-01 1.19959145e+02 -13.1786 -5.2747 0.0001 0.0005 0.0006 23.7214 36.7181 71.0417 102.5200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2350 70.9790 102.4733 115.9033 169.7390 187.4810 188.8861 208.3029 226.6885 245.7002 263.9759 280.7353 324.4357 347.6275 363.8749 378.7422 419.4715 443.9325 464.9517 507.5331 559.6817 573.4846 590.2873 638.4249 659.4239 732.5914 777.5190 819.6062 831.5765 882.7833 913.3328 921.1592 931.8534 942.7776 944.6898 962.9796 968.4964 979.4244 992.4262 1031.9114 1042.6236 1073.4202 1084.2347 1103.1759 1129.8434 1146.1239 1154.8700 1169.8308 1199.5103 1204.7075 1212.3474 1222.6624 1235.6887 1250.9135 1267.3264 1278.0537 1294.6248 1304.3755 1315.6000 1335.3492 1367.5235 1382.1343 1388.0003 1399.9682 1449.5080 1458.2144 1459.5692 1467.2353 1470.7123 1474.8788 1476.9428 1481.3835 1486.2105 1493.1602 1499.0244 2204.9601 2850.4692 2860.9586 2963.1583 2975.1966 2979.4735 3000.5132 3002.1165 3013.8074 3017.0999 3043.7002 3046.0039 3053.2337 3056.1544 3059.9594 3063.1106 3064.2405 3081.9616 3088.5042 3094.1685 3433.7064 4.9238 4.5587 2.6728 1.7914 1.5659 2.4125 1.0743 1.3055 2.2027 2.4701 3.3763 2.9356 2.0980 2.3025 3.6951 2.7705 2.1577 2.8158 2.6612 2.8024 4.3499 3.5440 3.7457 3.4428 1.4417 2.4610 2.2915 1.7422 2.1149 2.3095 2.3861 3.0375 1.6933 1.8794 1.3942 1.8592 1.9045 2.3402 1.4266 1.7827 2.1707 1.6147 1.5031 1.6605 2.5395 2.4441 1.8939 2.1637 1.9743 1.2411 1.7379 1.8369 1.7531 1.6706 1.8646 1.4274 1.4968 1.6105 1.7796 1.3457 1.3490 1.2099 1.2336 1.1952 1.1799 1.0733 1.0699 1.0774 1.0607 1.0611 1.0563 1.0674 1.0689 1.0678 1.0605 12.4803 1.0712 1.0823 1.0368 1.0376 1.0378 1.0609 1.0603 1.0642 1.0839 1.0970 1.0891 1.0991 1.1032 1.0980 1.1017 1.0994 1.1019 1.0966 1.0963 1.0742 0.0038 0.0135 0.0165 0.0142 0.0266 0.0500 0.0226 0.0334 0.0667 0.0879 0.1386 0.1363 0.1301 0.1639 0.2883 0.2341 0.2237 0.3270 0.3390 0.4253 0.8028 0.6867 0.7690 0.8268 0.3694 0.7782 0.8162 0.6895 0.8617 1.0604 1.1727 1.5186 0.8663 0.9842 0.7331 1.0158 1.0525 1.3226 0.8278 1.1184 1.3903 1.0962 1.0411 1.1906 1.9100 1.8916 1.4882 1.7446 1.6737 1.0613 1.5049 1.6179 1.5772 1.5402 1.7644 1.3737 1.4781 1.6144 1.8148 1.4138 1.4864 1.3618 1.4003 1.3802 1.4606 1.3446 1.3429 1.3666 1.3517 1.3599 1.3576 1.3801 1.3910 1.4026 1.4041 35.7500 5.1280 5.2193 5.3638 5.4116 5.4279 5.6273 5.6305 5.6951 5.8134 5.9877 5.9534 6.0366 6.0709 6.0573 6.0902 6.0822 6.1664 6.1629 6.1842 7.4620 3.3013 3.4735 3.5621 2.5049 0.9506 0.2815 0.0142 0.1082 0.5247 0.2452 0.0557 0.2702 0.8485 0.3392 0.4955 1.1447 0.2942 9.5095 1.4923 1.8974 1.2845 1.2816 3.0071 1.6602 78.4373 1.9395 4.6612 1.5176 0.7565 0.7376 1.2151 1.3380 2.6199 3.0929 2.8035 2.1837 5.5451 3.6106 0.9961 1.6650 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