Gaussian 09 GINC-KIMIK2024 CBGUSER 000241653 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000241653.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241653 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 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 14.0030740 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 2 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 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 9 10 7 29 30 7 33 5 6 7 8 16 17 11 12 18 19 20 21 22 23 24 25 26 13 27 14 28 15 31 15 32 34 1.5187 1.495 1.4882 1.4334 1.0101 1.0184 1.2936 1.0153 1.5585 1.5329 1.5616 1.5255 1.1101 1.107 1.4006 1.4099 1.1015 1.0945 1.0949 1.103 1.1013 1.1002 1.1045 1.1026 1.0997 1.4007 1.0919 1.3946 1.0899 1.3949 1.089 1.3994 1.0883 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 7 7 29 7 1 1 1 5 5 6 4 4 4 8 8 16 4 4 11 2 2 3 5 5 5 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 29 30 30 33 5 6 7 6 7 7 8 16 17 16 17 17 11 12 12 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 31 31 15 32 32 14 34 34 112.6643 115.7982 109.7435 116.2191 115.9267 111.3013 119.5442 112.3143 110.6781 102.2153 109.6554 110.7009 111.1146 114.6802 109.1334 108.7374 107.9949 109.5875 106.3859 122.6158 119.1681 118.1962 123.3795 115.7792 120.768 110.8923 112.8903 110.7986 107.1231 107.0499 107.8263 107.9937 110.5687 114.8025 107.2137 108.0175 107.9627 109.061 109.0503 115.0331 106.5434 108.773 108.0463 120.7361 121.3534 117.9087 121.0506 119.9775 118.9679 120.5294 119.411 120.0594 120.17 119.8871 119.9421 119.3045 120.4407 120.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 29 29 30 30 33 33 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 11 11 6 6 27 27 6 6 28 28 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 6 7 5 6 7 21 22 23 21 22 23 24 25 26 24 25 26 3 4 3 4 2 4 8 16 17 8 16 17 8 16 17 11 12 11 12 11 12 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 13 27 13 27 14 28 14 28 15 31 15 31 15 32 15 32 14 34 14 34 13 34 13 34 44.5452 167.4696 -74.1276 -82.9325 39.9918 158.3947 161.9468 44.9318 -77.4989 -67.4399 175.5451 53.1144 -64.3898 179.6322 58.1 166.6922 50.7141 -70.818 -32.2616 150.8348 -165.8655 17.2309 2.684 179.4388 170.2618 -68.4532 47.2046 46.7636 168.0487 -76.2935 -76.1856 45.0995 160.7573 103.1656 -78.4896 -132.38 45.9648 -9.6757 168.669 -47.3005 135.7087 -167.109 15.9002 70.7922 -106.1986 58.5264 -61.6888 177.2577 -63.3803 176.4045 55.351 -178.8744 60.9104 -60.143 179.5621 0.0727 1.2021 -178.2873 -179.679 -0.4125 -1.2609 178.0056 -0.3517 179.8222 179.1549 -0.6713 0.4613 -179.8479 -178.8125 0.8782 -0.4753 179.8924 179.3498 -0.2825 0.4191 -179.9479 -179.2715 0.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 8256 NPrTT= 41413 LenC2= 7890 LenP2D= 26686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.60D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00426 0.00433 0.00515 0.00564 0.00834 0.01031 0.01117 0.01663 0.01998 0.02041 0.02063 0.02082 0.02112 0.02123 0.02127 0.02136 0.02150 0.02280 0.03132 0.03742 0.03812 0.04767 0.05488 0.05815 0.06166 0.06779 0.06832 0.07284 0.07391 0.08582 0.09182 0.09887 0.12903 0.13326 0.15657 0.15795 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16024 0.16030 0.16119 0.16144 0.16300 0.18755 0.19394 0.20264 0.21999 0.22003 0.22225 0.24098 0.24582 0.24765 0.27007 0.28959 0.30599 0.31277 0.32345 0.32540 0.32770 0.32959 0.33053 0.33346 0.33393 0.33407 0.33480 0.33558 0.33682 0.34032 0.34335 0.34526 0.34807 0.34943 0.35005 0.35076 0.35201 0.36349 0.39457 0.41174 0.41945 0.42671 0.43141 0.45070 0.45377 0.45558 0.45858 0.46050 0.47506 0.67147 RFO step: Lambda=-1.48572239D-06. 1 2 3 0.00198232 0.00000209 0.00000000 0.00000335 0.00000312 0.00000312 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.90477 2.81148 2.79543 2.63060 1.92398 1.94505 2.48692 1.96949 2.96593 2.93746 2.96049 2.92055 2.08779 2.09909 2.68035 2.68655 2.08016 2.08529 2.09222 2.09023 2.08447 2.10401 2.07852 2.08939 2.11066 2.67171 2.06707 2.66643 2.06962 2.66856 2.07157 2.67192 2.07124 2.07100 1.98074 2.04528 1.92623 2.12459 2.00126 2.13796 1.96767 1.93171 1.90142 1.83496 1.94919 1.93139 1.91154 2.05795 1.87026 1.87712 1.87742 1.91294 1.85841 2.12865 2.10133 2.05305 2.22169 1.96320 2.09802 1.90572 1.96261 1.91268 1.89435 1.90479 1.88286 1.89556 1.92377 1.98335 1.88833 1.88017 1.89011 1.93458 1.88614 1.98634 1.88787 1.88986 1.87593 2.11517 2.08540 2.08262 2.11922 2.09135 2.07261 2.10248 2.08596 2.09475 2.09859 2.08745 2.09713 2.07786 2.10307 2.10225 0.85908 3.00868 -1.22700 -1.41899 0.73061 2.77812 2.87412 0.80822 -1.31695 -1.07307 -3.13896 1.01905 -0.99614 -3.06205 1.13899 2.98394 0.91803 -1.16411 -0.04619 3.12091 -2.98243 0.18468 -0.00504 3.10928 2.97436 -1.18995 0.80222 0.85267 2.97153 -1.31948 -1.28176 0.83711 2.82928 1.60028 -1.52162 -2.54379 0.61750 -0.39801 2.76327 -0.55175 2.61332 -2.63804 0.52703 1.48885 -1.62926 1.03167 -1.07204 3.11717 -1.08352 3.09596 1.00198 -3.09726 1.08222 -1.01176 -3.12462 0.01841 -0.00220 3.14084 3.12177 -0.01476 -0.00097 -3.13750 0.00351 -3.13487 -3.13952 0.00529 0.00286 3.14071 3.13944 -0.00589 -0.00158 -3.13872 3.13678 -0.00036 -0.00155 3.13560 -3.13938 -0.00224 0.00004 -0.00003 0.00005 -0.00025 -0.00013 -0.00008 0.00006 0.00005 0.00020 0.00008 0.00004 0.00005 -0.00001 -0.00004 -0.00008 -0.00007 -0.00008 -0.00007 -0.00005 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00010 0.00000 -0.00008 -0.00005 -0.00011 -0.00003 -0.00012 -0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00007 0.00002 0.00010 0.00008 0.00001 -0.00020 -0.00005 0.00013 0.00002 0.00018 -0.00003 -0.00003 -0.00006 -0.00009 0.00002 -0.00009 0.00011 -0.00002 -0.00017 -0.00015 0.00031 -0.00002 0.00002 0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00009 0.00001 0.00007 0.00007 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00011 0.00004 -0.00006 0.00003 0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00007 -0.00011 -0.00011 -0.00003 -0.00003 0.00010 0.00011 0.00003 0.00012 -0.00002 0.00007 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00026 -0.00039 -0.00067 -0.00037 0.00000 0.00021 -0.00002 0.00057 -0.00007 0.00051 0.00027 -0.00001 -0.00018 -0.00009 0.00004 -0.00014 -0.00019 -0.00007 -0.00001 -0.00001 -0.00005 0.00008 0.00000 -0.00002 -0.00005 0.00002 -0.00003 -0.00008 -0.00010 -0.00005 -0.00006 -0.00006 -0.00007 0.00015 0.00016 0.00019 0.00055 -0.00062 0.00065 0.00016 0.00004 -0.00024 -0.00051 0.00005 0.00057 0.00004 0.00045 0.00010 -0.00008 -0.00023 -0.00028 0.00003 0.00008 -0.00005 -0.00002 -0.00018 -0.00008 0.00018 -0.00017 0.00024 0.00013 0.00021 -0.00031 -0.00012 -0.00003 0.00003 0.00003 0.00007 -0.00005 -0.00005 -0.00009 0.00028 0.00023 -0.00016 -0.00008 -0.00020 -0.00001 -0.00006 0.00007 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00205 0.00198 0.00164 0.00143 0.00136 0.00103 0.00049 0.00040 0.00042 0.00104 0.00096 0.00098 0.00174 0.00181 0.00173 0.00116 0.00123 0.00115 0.00107 0.00363 -0.00242 0.00013 0.00157 -0.00116 -0.00065 -0.00057 -0.00053 -0.00042 -0.00034 -0.00030 -0.00091 -0.00083 -0.00079 0.00075 0.00082 0.00068 0.00075 0.00146 0.00153 0.00018 0.00254 0.00013 0.00249 -0.00034 0.00202 -0.00014 -0.00045 -0.00055 -0.00039 -0.00070 -0.00079 -0.00015 -0.00046 -0.00055 -0.00028 -0.00004 -0.00034 -0.00011 0.00013 0.00009 0.00019 0.00015 0.00025 0.00042 0.00002 0.00019 0.00005 0.00016 0.00009 0.00021 0.00000 0.00010 -0.00016 -0.00006 -0.00015 -0.00025 -0.00027 -0.00037 0.00029 0.00028 0.00049 0.00030 0.00012 -0.00017 -0.00019 0.00004 -0.00014 0.00033 -0.00038 -0.00019 0.00003 0.00007 -0.00008 -0.00018 -0.00002 -0.00002 -0.00008 -0.00005 -0.00002 -0.00008 -0.00012 -0.00008 -0.00011 -0.00016 -0.00005 -0.00014 -0.00005 -0.00016 -0.00005 -0.00022 -0.00004 -0.00005 -0.00012 0.00011 -0.00032 -0.00050 0.00024 -0.00074 0.00051 0.00012 0.00015 -0.00038 0.00039 -0.00027 -0.00005 0.00004 -0.00005 0.00026 -0.00013 0.00010 -0.00027 -0.00023 0.00031 -0.00009 -0.00044 0.00005 0.00034 0.00015 -0.00012 0.00007 -0.00022 0.00016 -0.00004 -0.00005 -0.00012 0.00015 -0.00002 0.00001 0.00003 -0.00022 -0.00013 -0.00007 0.00016 0.00016 0.00013 0.00005 0.00000 -0.00006 0.00003 0.00002 -0.00005 -0.00001 0.00003 -0.00002 0.00004 0.00004 -0.00008 -0.00003 0.00006 -0.00003 -0.00010 0.00057 0.00038 0.00039 0.00106 0.00088 -0.00082 -0.00069 -0.00074 -0.00107 -0.00094 -0.00099 -0.00184 -0.00183 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2.90494 2.81150 2.79553 2.63024 1.92374 1.94489 2.48694 1.96951 2.96637 2.93773 2.96063 2.92063 2.08781 2.09898 2.68017 2.68640 2.08000 2.08508 2.09206 2.09017 2.08444 2.10388 2.07848 2.08931 2.11053 2.67150 2.06704 2.66626 2.06949 2.66830 2.07147 2.67164 2.07113 2.07089 1.98078 2.04556 1.92611 2.12466 2.00091 2.13790 1.96834 1.93188 1.90133 1.83407 1.94963 1.93169 1.91153 2.05843 1.87031 1.87730 1.87706 1.91276 1.85816 2.12849 2.10158 2.05293 2.22107 1.96317 2.09855 1.90569 1.96273 1.91288 1.89434 1.90464 1.88270 1.89548 1.92368 1.98352 1.88837 1.88013 1.89009 1.93427 1.88630 1.98650 1.88787 1.88993 1.87586 2.11521 2.08534 2.08264 2.11927 2.09138 2.07253 2.10251 2.08596 2.09471 2.09860 2.08749 2.09709 2.07784 2.10309 2.10225 0.86103 3.01123 -1.22497 -1.41717 0.73304 2.78002 2.87379 0.80794 -1.31726 -1.07309 -3.13895 1.01904 -0.99625 -3.06207 1.13886 2.98365 0.91782 -1.16443 -0.04895 3.12312 -2.98338 0.18868 -0.00240 3.10660 2.97441 -1.19002 0.80199 0.85240 2.97116 -1.32002 -1.28253 0.83623 2.82824 1.59874 -1.52247 -2.54488 0.61709 -0.39844 2.76353 -0.55309 2.61657 -2.63921 0.53045 1.48694 -1.62658 1.03224 -1.07152 3.11767 -1.08305 3.09637 1.00238 -3.09622 1.08321 -1.01079 -3.12444 0.01868 -0.00268 3.14044 3.12147 -0.01492 -0.00060 -3.13700 0.00375 -3.13455 -3.13937 0.00552 0.00287 3.14066 3.13932 -0.00607 -0.00143 -3.13871 3.13684 -0.00043 -0.00182 3.13546 -3.13959 -0.00231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000064 0.005914 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313252e-06 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 9 10 7 29 30 7 33 5 6 7 8 16 17 11 12 18 19 20 21 22 23 24 25 26 13 27 14 28 15 31 15 32 34 1.5371 1.4878 1.4793 1.3921 1.0181 1.0293 1.316 1.0422 1.5695 1.5544 1.5666 1.5455 1.1048 1.1108 1.4184 1.4217 1.1008 1.1035 1.1072 1.1061 1.1031 1.1134 1.0999 1.1057 1.1169 1.4138 1.0938 1.411 1.0952 1.4121 1.0962 1.4139 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 9 7 7 29 7 1 1 1 5 5 6 4 4 4 8 8 16 4 4 11 2 2 3 5 5 5 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 29 30 30 33 5 6 7 6 7 7 8 16 17 16 17 17 11 12 12 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 27 14 28 28 15 31 31 15 32 32 14 34 34 113.4882 117.1861 110.3648 121.7301 114.6639 122.4959 112.7392 110.679 108.9431 105.1357 111.6804 110.6607 109.5231 117.9119 107.1582 107.5509 107.568 109.6032 106.4789 121.9624 120.3973 117.6311 127.2934 112.483 120.2078 109.1898 112.4492 109.5882 108.538 109.1363 107.8802 108.6074 110.2237 113.6374 108.1931 107.7255 108.2953 110.8435 108.0681 113.809 108.167 108.2808 107.483 121.1902 119.4845 119.3252 121.4222 119.8256 118.7516 120.463 119.5166 120.0201 120.2406 119.6022 120.1569 119.0524 120.4969 120.4502 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 29 29 30 30 33 33 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 11 11 6 6 27 27 6 6 28 28 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 6 7 5 6 7 21 22 23 21 22 23 24 25 26 24 25 26 3 4 3 4 2 4 8 16 17 8 16 17 8 16 17 11 12 11 12 11 12 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 13 27 13 27 14 28 14 28 15 31 15 31 15 32 15 32 14 34 14 34 13 34 13 49.2217 172.3849 -70.3017 -81.3021 41.8611 159.1744 164.6749 46.3077 -75.4557 -61.4823 -179.8494 58.3872 -57.0746 -175.4427 65.2596 170.9672 52.5991 -66.6986 -2.6464 178.8151 -170.8804 10.5811 -0.2888 178.1486 170.4184 -68.1794 45.9639 48.8541 170.2563 -75.6004 -73.4394 47.9628 162.1061 91.6891 -87.1827 -145.7483 35.38 -22.8045 158.3237 -31.6132 149.7322 -151.1488 30.1966 85.305 -93.3497 59.1105 -61.4231 178.6008 -62.0809 177.3855 57.4094 -177.4599 62.0065 -57.9696 -179.0274 1.0551 -0.1258 179.9566 178.864 -0.8459 -0.0555 -179.7655 0.201 -179.6146 -179.8813 0.3031 0.1636 179.9493 179.8766 -0.3377 -0.0905 -179.8354 179.7241 -0.0208 -0.0887 179.6564 -179.8731 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748183 0.000000 3.503765 2.401769 0.000000 1.518723 2.537771 2.485746 0.000000 2.555904 3.865884 2.817897 1.558456 0.000000 2.510037 3.160468 3.445409 1.532860 2.526957 0.000000 2.397659 1.433407 1.293620 1.561611 2.566709 2.552037 0.000000 3.926629 4.632212 3.087648 2.596371 1.525454 2.934862 3.261381 0.000000 1.494950 3.442432 3.758495 2.508211 2.892058 3.843304 2.993721 4.393118 0.000000 1.488182 4.008883 4.882150 2.547242 3.317482 2.870378 3.763146 4.603805 2.439805 0.000000 3.485651 3.045472 3.694854 2.574064 3.713125 1.400616 2.872296 3.832814 4.852997 3.934792 0.000000 3.230107 4.527716 4.656696 2.538516 2.947618 1.409897 3.859712 3.193152 4.490215 2.968743 2.411559 0.000000 4.680347 4.342898 5.009859 3.858043 4.837645 2.434915 4.267452 4.731697 6.113602 4.806914 1.400651 2.783019 0.000000 4.490813 5.483191 5.753958 3.832788 4.276484 2.441512 4.983855 4.229710 5.826405 4.052525 2.791403 1.394578 2.411405 0.000000 5.096992 5.413296 5.908443 4.357401 5.074273 2.825090 5.154941 4.908043 6.531300 4.861462 2.427475 2.421698 1.394927 1.399366 0.000000 2.869928 3.991811 2.639077 2.189831 1.110145 3.477025 2.682040 2.146105 2.641773 3.855121 4.555524 4.034538 5.781745 5.378167 6.133684 0.000000 2.697259 4.650985 3.898385 2.182317 1.106965 2.892886 3.493691 2.164392 2.968702 2.970933 4.247177 2.827673 5.219763 4.145918 5.188339 1.775147 0.000000 4.298019 4.316155 2.446576 2.853509 2.176900 3.221332 2.963845 1.101547 4.756627 5.213716 3.772497 3.820668 4.727261 4.765228 5.165489 2.512642 3.087746 0.000000 4.245157 4.991219 3.796456 2.904780 2.196345 2.649162 3.762863 1.094542 4.991805 4.661088 3.459086 2.572032 4.079096 3.361233 4.048977 3.085423 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3.980980 4.671062 3.062810 2.668865 1.545489 3.094608 3.312227 0.000000 1.487773 3.145613 3.995355 2.529668 2.933684 3.865516 3.033993 4.453397 0.000000 1.479278 3.935883 4.985948 2.574653 3.310721 2.897731 3.822760 4.653589 2.435877 0.000000 3.395432 3.152166 3.632355 2.600451 3.847121 1.418380 2.890442 4.176942 4.774349 3.835784 0.000000 3.336251 4.606789 4.507211 2.583366 2.976166 1.421661 3.856695 3.222942 4.626243 3.148451 2.429670 0.000000 4.620471 4.492414 4.907049 3.902913 4.989779 2.467324 4.287219 5.097830 6.063255 4.739223 1.413808 2.810346 0.000000 4.575291 5.611319 5.587892 3.891231 4.352154 2.470563 4.991456 4.350372 5.944909 4.198685 2.815582 1.411015 2.435672 0.000000 5.114501 5.573709 5.763103 4.418496 5.204169 2.864295 5.174067 5.180225 6.570579 4.900045 2.453031 2.449428 1.412139 1.413921 0.000000 2.828253 3.792476 2.814373 2.169575 1.104811 3.507986 2.680382 2.154044 2.638357 3.802911 4.653241 4.057354 5.902067 5.443010 6.241587 0.000000 2.657363 4.516446 3.971958 2.179139 1.110790 2.931099 3.501875 2.185022 3.002159 2.917608 4.327822 2.884273 5.331553 4.240955 5.307120 1.775017 0.000000 4.352452 4.391983 2.357858 2.916186 2.172239 3.386582 3.005827 1.100772 4.787348 5.268729 4.175265 3.839248 5.147617 4.880234 5.459023 2.487147 3.089928 0.000000 4.319196 5.094153 3.690751 2.984797 2.215562 2.829115 3.809636 1.103490 5.072914 4.743830 3.845913 2.590390 4.502072 3.491229 4.365102 3.096336 2.570360 1.789350 0.000000 4.733524 5.606068 3.897025 3.596364 2.182119 4.123743 4.249101 1.107153 4.964768 5.314855 5.265984 4.058836 6.142386 5.143936 6.100251 2.465162 2.503259 1.799034 1.787089 0.000000 2.118281 3.613101 4.908454 3.457732 4.014362 4.631807 3.863590 5.544202 1.106103 2.679992 5.399419 5.378696 6.630073 6.610521 7.167258 3.731789 3.973317 5.877600 6.114797 6.051879 0.000000 2.136542 2.725550 3.368479 2.683618 3.049196 4.168673 2.611010 4.415771 1.103056 3.398275 4.938226 5.127421 6.316163 6.463723 6.981221 2.478073 3.453915 4.509873 5.182468 4.929341 1.789434 0.000000 2.186650 4.116420 4.485183 2.965123 2.785555 4.287604 3.720367 4.273198 1.113395 2.734621 5.408046 4.773556 6.643657 6.134860 6.962522 2.384889 2.568716 4.779238 4.942641 4.554252 1.792487 1.796508 0.000000 2.134463 4.125230 5.236488 2.831660 3.772851 2.539811 4.064558 4.892976 3.396810 1.099907 3.252828 2.647029 3.911784 3.421403 3.991969 4.471737 3.451874 5.478901 4.751511 5.665434 3.639255 4.243830 3.784190 0.000000 2.103633 4.365335 5.750343 3.494697 4.251044 3.911036 4.528513 5.672934 2.597037 1.105657 4.678760 4.211391 5.549591 5.157879 5.766506 4.561651 3.840285 6.255733 5.829623 6.286609 2.360665 3.621437 2.954780 1.786229 0.000000 2.183970 4.764628 5.383602 2.945185 3.139068 3.283440 4.381804 4.405706 2.802545 1.116912 4.457086 3.132468 5.281110 4.218362 5.191411 3.664661 2.400998 5.205746 4.473855 4.877456 3.179842 3.804081 2.639664 1.796660 1.792196 0.000000 3.498482 2.428661 3.247748 2.803768 4.192918 2.176134 2.504137 4.610180 4.724891 4.235171 1.093847 3.425724 2.170297 3.909355 3.437646 4.792715 4.839078 4.396263 4.489819 5.712528 5.282937 4.694600 5.515161 3.803724 4.941889 5.004560 0.000000 3.398576 5.108317 4.828848 2.780533 2.645786 2.183886 4.237394 2.946702 4.457537 3.061182 3.428709 1.095197 3.905375 2.162655 3.432463 3.707079 2.201744 3.816222 2.398897 3.545424 5.247731 5.048070 4.348648 2.843527 4.123882 2.663965 4.341266 0.000000 3.591302 1.018128 2.731240 3.425708 4.619626 4.132901 2.113094 5.408416 3.915286 4.909915 3.863655 5.545068 5.116526 6.482922 6.312229 4.524345 5.444415 4.966892 5.877243 6.318246 4.271605 3.307446 4.899824 5.092440 5.247956 5.758402 2.954641 6.085295 0.000000 2.063011 1.029278 3.280811 2.483537 3.897177 3.172777 2.047691 5.027048 2.704607 3.210724 3.204891 4.460115 4.484421 5.453390 5.472563 3.999435 4.426436 4.957693 5.381125 5.943417 2.954776 2.602460 3.761917 3.413322 3.482552 4.160778 2.653620 4.925036 1.794988 0.000000 5.436760 4.894451 5.450585 4.773794 5.946950 3.453245 4.891937 6.023637 6.852073 5.622745 2.174331 3.906512 1.096226 3.432588 2.178259 6.796020 6.364022 5.939180 5.458431 7.086987 7.349649 7.026294 7.527702 4.776899 6.336724 6.261854 2.489626 5.001581 5.343693 4.938851 0.000000 5.366334 6.641328 6.515408 4.755605 4.973093 3.456554 5.964684 4.866875 6.662629 4.793242 3.911564 2.172601 3.433055 1.096050 2.181186 6.073183 4.676159 5.522078 3.922331 5.488543 7.316024 7.260106 6.711407 4.047905 5.713490 4.602280 5.005368 2.479257 7.537432 6.445959 4.344898 0.000000 4.386315 2.566490 1.042211 3.412308 3.901494 4.186835 1.969376 4.049121 4.624012 5.782129 4.205534 5.428629 5.430560 6.427323 6.436419 3.713537 4.984672 3.229729 4.662663 4.826701 5.419215 3.844113 5.217315 6.018077 6.451224 6.279936 3.586383 5.828114 2.457175 3.561296 5.799919 7.397216 0.000000 6.172327 6.582812 6.779593 5.514414 6.262931 3.960217 6.233856 6.145004 7.637309 5.860626 3.447907 3.444421 2.183114 2.184223 1.095929 7.313605 6.324303 6.413378 5.254095 7.018931 8.196289 8.067451 8.021553 4.891554 6.670391 6.123686 4.343225 4.336880 7.272612 6.473442 2.516764 2.519950 7.408750 0.000000 0.8194726 0.4773887 0.4610893 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= 186 186 186 186 186 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 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= 8256 NPrTT= 41413 LenC2= 7885 LenP2D= 26594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.00D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -631.692790823049 -631.763085118603 -0.070294295554 -631.951584591773 -0.188499473169 -631.347831053989 0.603753537784 -631.948246643053 -0.600415589064 -632.023016512137 -0.074769869084 -632.023224609812 -0.000208097676 -632.023333171556 -0.000108561744 -632.023337806002 -0.000004634446 -632.023403659763 -0.000065853761 -632.023403777987 -0.000000118224 -632.023403986356 -0.000000208369 -632.023404158560 -0.000000172204 -632.023404175140 -0.000000016580 -632.023404176352 -0.000000001212 -632.023404176484 -0.000000000132 -632.023404176507 -0.000000000023 -632.023404176524 -0.000000000017 -632.023404177 18 6.291599307024e+02 -3.583172671871e+03 1.265247809441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14769427e-01 3.49514643e-01 -9.45596351e-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 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 0.001561239 0.017720335 -0.000478591 0.001117759 0.014120875 0.010633199 0.002637909 0.013544871 0.026106205 0.009323934 -0.007144500 -0.005482069 0.007704713 -0.000643820 0.000700716 0.007609502 0.000950704 -0.000873511 -0.006331652 -0.011555598 -0.020031375 -0.001994872 -0.008817015 0.006845916 -0.002048973 -0.008595173 -0.009923035 -0.001906870 -0.010660267 -0.012331241 0.001271599 -0.010851681 -0.003936614 0.001771785 0.004323614 0.003118471 -0.003986537 -0.007496965 -0.003075163 -0.004570719 0.007504355 0.003095096 -0.010319788 -0.000110930 -0.000789313 -0.004045957 -0.000721778 -0.002041766 -0.000762469 0.001987702 -0.001255296 0.002270558 0.000167411 -0.002297387 -0.005460827 0.002729609 0.000178141 0.002641972 0.004242260 0.006234048 0.000644677 0.001832981 -0.001556036 -0.000396334 -0.002177434 0.000797510 -0.000730379 0.005499716 0.005720554 0.000729423 0.002628164 0.002121807 0.003613357 -0.000002612 -0.000497690 0.000295278 0.006240654 0.006643681 0.003419583 0.001218340 -0.000496044 0.000768512 0.002228116 0.001254134 0.006289495 -0.013763648 0.000783415 -0.004931408 0.010323878 0.000427137 -0.002276004 -0.004050020 -0.001451223 -0.002533632 0.004221094 0.001897093 0.004484180 -0.014559695 -0.009950733 -0.005859055 -0.000333543 -0.000090036 0.026106205 0.006643748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.035382507035 -632.035838095067 -0.000455588031 -632.035833763836 0.000004331231 -632.035841584265 -0.000007820429 -632.035984465525 -0.000142881260 -632.035983273835 0.000001191690 -632.035984932083 -0.000001658248 -632.035984930357 0.000000001726 -632.035984954290 -0.000000023933 -632.035984955038 -0.000000000749 -632.035984955060 -0.000000000021 -632.035984955068 -0.000000000008 -632.035984955 12 6.286869693763e+02 -3.567038802131e+03 1.257431615160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.25983 0.51163 0.29769 0.51312 0.26943 0.51317 0.23530 0.51152 0.27316 0.51271 0.22478 0.51291 0.27085 0.51065 0.30021 0.51475 0.22044 0.51872 0.23472 0.49517 0.20720 0.47126 0.17076 0.51648 0.26213 0.51674 0.25712 0.50664 0.28968 0.51611 0.25690 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 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 -0.199922 -0.628333 -0.326771 0.195363 -0.422639 0.412778 -0.009763 -0.730682 -0.653107 -0.636854 -0.384762 -0.365635 -0.242433 -0.273906 -0.244077 0.224284 0.176214 0.295296 0.226894 0.190683 0.217453 0.251528 0.215312 0.262514 0.216242 0.189143 0.264812 0.246555 0.297631 0.357985 0.221389 0.226142 0.203683 0.226982 0.00000 2.78663359e-01 3.31849432e-01 -1.16112515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7083 0.8435 -2.9513 3.1501 -84.2748 -84.0843 -94.2175 -1.4555 -5.8397 8.1834 3.2508 3.4412 -6.6920 -1.4555 -5.8397 8.1834 -45.4857 -26.7591 -26.0942 4.6026 -8.6276 -17.3137 -2.7439 1.2865 -19.9328 1.6920 -2049.0039 -917.0101 -942.6488 -23.8847 -3.6639 -69.6907 46.0412 -7.5053 27.4654 -479.0063 -529.1809 -306.9800 49.2501 -20.9700 -0.0514 0 -632.035985 5.836E-9 7.573E-5 2.4168694,2.5584659,-4.9753353,-1.0821544,-4.3417095,6.0841695 C01 [X(C12H19N3)] 0.2786634 0.3318494 -1.1611251 @ -0.000021564 -0.000129678 -0.000075949 -0.000109913 -0.000110594 0.000139697 -0.000063785 -0.000197785 -0.000133717 -0.000116964 -0.000065888 0.000029333 -0.000040025 0.000031872 0.000021045 -0.000126568 0.000021825 0.000000522 0.000358162 0.000345936 -0.000208115 -0.000033052 0.000026198 0.000110290 0.000012018 -0.000011500 -0.000029932 0.000021228 0.000113183 -0.000009743 -0.000064217 0.000050137 -0.000011544 -0.000048736 -0.000047487 -0.000021046 0.000024210 0.000073871 0.000029873 0.000012121 -0.000048436 -0.000042625 0.000065742 0.000011598 -0.000002009 -0.000008901 0.000004152 0.000037381 0.000023414 -0.000034960 0.000041769 0.000001039 0.000085567 0.000001400 0.000064568 -0.000000369 0.000016687 -0.000054954 -0.000036927 -0.000019823 -0.000010362 -0.000007841 0.000023722 -0.000011787 -0.000019142 0.000008737 0.000012109 -0.000034945 -0.000021111 0.000027561 -0.000023752 0.000008610 0.000002799 -0.000001814 0.000034314 0.000008498 -0.000009191 -0.000036946 0.000015881 0.000013985 -0.000002145 -0.000027672 -0.000031685 -0.000025910 -0.000059396 0.000107454 0.000025680 0.000069923 -0.000023856 0.000092364 0.000011481 0.000028221 0.000014637 0.000016544 -0.000022554 -0.000024208 0.000009543 -0.000065972 0.000033963 0.000041059 0.000010379 -0.000005200 186.14849999999996 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241653 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20475.inp" -scrdir="/scratch/" chk=000241653-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241653 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 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 14.0030740 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 2 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 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| 0.000430 0.000101 0.072757 0.019646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.622537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.8842760169 188 436 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 186.14849999999996 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618596 0.000000 3.650720 2.426871 0.000000 1.537141 2.461721 2.502172 0.000000 2.555395 3.762588 2.881930 1.569505 0.000000 2.516033 3.216920 3.344762 1.554440 2.584998 0.000000 2.464683 1.392056 1.316021 1.566624 2.579296 2.549164 0.000000 3.980980 4.671061 3.062810 2.668865 1.545489 3.094607 3.312226 0.000000 1.487773 3.145613 3.995355 2.529668 2.933684 3.865516 3.033994 4.453397 0.000000 1.479277 3.935882 4.985947 2.574653 3.310721 2.897731 3.822759 4.653588 2.435876 0.000000 3.395432 3.152166 3.632354 2.600451 3.847121 1.418380 2.890442 4.176941 4.774349 3.835785 0.000000 3.336251 4.606789 4.507211 2.583366 2.976166 1.421661 3.856694 3.222941 4.626242 3.148451 2.429670 0.000000 4.620470 4.492414 4.907048 3.902912 4.989779 2.467323 4.287218 5.097830 6.063254 4.739222 1.413807 2.810346 0.000000 4.575292 5.611319 5.587891 3.891232 4.352155 2.470563 4.991456 4.350372 5.944909 4.198685 2.815583 1.411016 2.435672 0.000000 5.114501 5.573709 5.763102 4.418496 5.204169 2.864295 5.174067 5.180225 6.570579 4.900045 2.453031 2.449428 1.412138 1.413922 0.000000 2.828253 3.792475 2.814372 2.169574 1.104810 3.507985 2.680381 2.154044 2.638357 3.802911 4.653240 4.057353 5.902066 5.443010 6.241587 0.000000 2.657363 4.516446 3.971958 2.179139 1.110790 2.931099 3.501875 2.185022 3.002158 2.917608 4.327822 2.884273 5.331552 4.240955 5.307120 1.775018 0.000000 4.352452 4.391982 2.357858 2.916186 2.172239 3.386582 3.005827 1.100773 4.787348 5.268729 4.175265 3.839248 5.147617 4.880235 5.459024 2.487146 3.089928 0.000000 4.319196 5.094153 3.690751 2.984797 2.215561 2.829114 3.809636 1.103489 5.072914 4.743830 3.845913 2.590389 4.502071 3.491229 4.365102 3.096336 2.570360 1.789350 0.000000 4.733523 5.606067 3.897025 3.596364 2.182118 4.123742 4.249100 1.107153 4.964768 5.314854 5.265983 4.058835 6.142385 5.143936 6.100250 2.465162 2.503259 1.799034 1.787089 0.000000 2.118281 3.613100 4.908453 3.457731 4.014361 4.631807 3.863589 5.544201 1.106103 2.679992 5.399418 5.378695 6.630072 6.610520 7.167257 3.731788 3.973317 5.877599 6.114796 6.051878 0.000000 2.136543 2.725551 3.368479 2.683618 3.049196 4.168674 2.611010 4.415771 1.103056 3.398275 4.938226 5.127421 6.316163 6.463724 6.981222 2.478073 3.453915 4.509872 5.182468 4.929340 1.789434 0.000000 2.186650 4.116419 4.485183 2.965122 2.785555 4.287604 3.720366 4.273197 1.113395 2.734621 5.408046 4.773556 6.643657 6.134860 6.962522 2.384889 2.568716 4.779238 4.942640 4.554251 1.792487 1.796508 0.000000 2.134463 4.125229 5.236487 2.831660 3.772851 2.539811 4.064558 4.892976 3.396810 1.099907 3.252829 2.647029 3.911784 3.421404 3.991969 4.471736 3.451874 5.478901 4.751510 5.665434 3.639254 4.243830 3.784190 0.000000 2.103633 4.365335 5.750342 3.494697 4.251044 3.911036 4.528513 5.672933 2.597036 1.105656 4.678760 4.211391 5.549591 5.157879 5.766506 4.561650 3.840285 6.255732 5.829622 6.286608 2.360665 3.621437 2.954780 1.786229 0.000000 2.183970 4.764628 5.383602 2.945185 3.139068 3.283440 4.381804 4.405706 2.802545 1.116913 4.457086 3.132468 5.281110 4.218362 5.191412 3.664661 2.400997 5.205746 4.473854 4.877456 3.179842 3.804082 2.639665 1.796660 1.792196 0.000000 3.498482 2.428662 3.247748 2.803768 4.192919 2.176134 2.504137 4.610179 4.724891 4.235171 1.093847 3.425723 2.170296 3.909355 3.437645 4.792714 4.839078 4.396264 4.489818 5.712527 5.282936 4.694601 5.515161 3.803724 4.941889 5.004560 0.000000 3.398576 5.108317 4.828848 2.780534 2.645786 2.183886 4.237394 2.946702 4.457537 3.061182 3.428710 1.095197 3.905375 2.162655 3.432463 3.707079 2.201743 3.816222 2.398897 3.545424 5.247730 5.048071 4.348648 2.843527 4.123881 2.663964 4.341266 0.000000 3.591302 1.018128 2.731240 3.425707 4.619626 4.132902 2.113094 5.408416 3.915286 4.909915 3.863655 5.545068 5.116526 6.482922 6.312229 4.524344 5.444415 4.966892 5.877243 6.318246 4.271604 3.307446 4.899823 5.092440 5.247956 5.758402 2.954642 6.085295 0.000000 2.063011 1.029277 3.280811 2.483537 3.897177 3.172777 2.047691 5.027047 2.704607 3.210724 3.204891 4.460114 4.484420 5.453390 5.472562 3.999434 4.426436 4.957693 5.381125 5.943416 2.954775 2.602460 3.761917 3.413322 3.482552 4.160778 2.653620 4.925035 1.794988 0.000000 5.436761 4.894451 5.450585 4.773794 5.946950 3.453245 4.891938 6.023637 6.852073 5.622745 2.174331 3.906512 1.096227 3.432588 2.178258 6.796019 6.364022 5.939180 5.458432 7.086986 7.349649 7.026295 7.527702 4.776899 6.336724 6.261854 2.489625 5.001581 5.343693 4.938851 0.000000 5.366334 6.641328 6.515407 4.755605 4.973093 3.456554 5.964684 4.866874 6.662629 4.793242 3.911564 2.172602 3.433055 1.096050 2.181186 6.073183 4.676158 5.522078 3.922331 5.488542 7.316023 7.260106 6.711407 4.047905 5.713490 4.602280 5.005368 2.479257 7.537432 6.445959 4.344898 0.000000 4.386315 2.566490 1.042211 3.412307 3.901494 4.186835 1.969375 4.049121 4.624011 5.782129 4.205533 5.428629 5.430559 6.427323 6.436419 3.713537 4.984672 3.229729 4.662663 4.826701 5.419214 3.844113 5.217314 6.018077 6.451223 6.279936 3.586383 5.828114 2.457175 3.561296 5.799919 7.397215 0.000000 6.172327 6.582812 6.779592 5.514414 6.262931 3.960217 6.233855 6.145003 7.637309 5.860626 3.447907 3.444421 2.183114 2.184222 1.095928 7.313604 6.324302 6.413378 5.254094 7.018930 8.196288 8.067451 8.021553 4.891553 6.670390 6.123686 4.343224 4.336880 7.272612 6.473441 2.516764 2.519950 7.408749 0.000000 C12H19N3 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 0 186.14849999999996 AuxInfo=1/0/N:8,9,10,5,15,13,14,11,12,6,7,4,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:34NNN2CCC3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s1;s1;s6;s6;s11;s12;s13s14;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s2;s2;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8194727 0.4773887 0.4610894 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= 8256 NPrTT= 41413 LenC2= 7885 LenP2D= 26594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.00D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -631.717483903513 -631.771056815219 -0.053572911706 -631.949815401871 -0.178758586652 -631.239849889184 0.709965512686 -631.949225077910 -0.709375188726 -632.035583479863 -0.086358401952 -632.035839419675 -0.000255939813 -632.035996924215 -0.000157504540 -632.036007423284 -0.000010499069 -632.036029782156 -0.000022358872 -632.036029704999 0.000000077157 -632.036030099144 -0.000000394145 -632.036030267445 -0.000000168301 -632.036030296132 -0.000000028687 -632.036030298750 -0.000000002618 -632.036030298830 -0.000000000080 -632.036030298820 0.000000000009 -632.036030299 17 6.286867534170e+02 -3.567038628104e+03 1.257431568371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209723. 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= 17766 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= 7.39D-15 1.00D-09 XBig12= 2.44D+02 6.74D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 6.51D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.70D-01 5.77D-02. 102 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 4.67D-05 6.69D-04. 50 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 8.48D-09 8.63D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 7.14D-13 6.24D-08. 3 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 6.12D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.144 -3.435 138.265 1.429 11.094 132.854 284.275 -12.103 249.797 4.636 33.204 248.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2313.400S 2018-01-15T16:32:19.000+01:00 -13.99894 -13.99826 -13.95431 -9.96431 -9.94784 -9.91165 -9.91149 -9.90891 -9.90221 -9.90168 -9.90072 -9.89960 -9.89590 -9.88316 -9.85316 -0.86447 -0.82577 -0.77122 -0.76218 -0.70604 -0.66984 -0.66287 -0.63474 -0.62430 -0.55200 -0.54749 -0.53708 -0.53013 -0.48276 -0.47006 -0.46191 -0.44653 -0.41981 -0.40357 -0.40246 -0.39473 -0.38844 -0.37588 -0.36519 -0.35112 -0.34521 -0.34154 -0.32701 -0.32446 -0.31131 -0.30801 -0.30365 -0.29828 -0.29111 -0.27298 -0.27110 -0.22106 -0.21818 -0.19698 -0.18942 -0.16914 -0.03818 -0.03181 -0.00087 0.06271 0.07887 0.08614 0.08988 0.10497 0.10985 0.11171 0.12499 0.13181 0.13484 0.13879 0.14121 0.14840 0.15013 0.15114 0.16255 0.16819 0.17663 0.18714 0.19347 0.19676 0.20117 0.20927 0.21353 0.22694 0.23108 0.23594 0.24152 0.24786 0.25131 0.26475 0.26723 0.27766 0.29327 0.30288 0.30546 0.31542 0.32564 0.33564 0.34274 0.35234 0.35852 0.36704 0.36993 0.37651 0.38961 0.39356 0.40496 0.40995 0.41717 0.41982 0.42580 0.44268 0.44657 0.46537 0.47919 0.48487 0.49475 0.51018 0.52506 0.53488 0.55002 0.55799 0.56606 0.57805 0.58905 0.60107 0.61668 0.63524 0.64733 0.65387 0.67025 0.68208 0.71212 0.74416 0.77065 0.78168 0.79969 0.82683 0.86585 0.88983 0.91739 0.92732 0.92987 0.94854 0.95400 0.97727 0.98799 1.00258 1.01478 1.02770 1.04642 1.06506 1.07841 1.12553 1.13344 1.14216 1.14621 1.17218 1.17767 1.19672 1.20488 1.22027 1.25511 1.27588 1.29065 1.32258 1.34680 1.39877 1.45808 1.46953 1.51300 1.53097 1.59049 22.33874 22.52747 22.55313 22.57362 22.58155 22.60596 22.62029 22.66420 22.69061 22.70005 22.72442 22.79120 31.46825 31.55662 31.58435 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 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 -0.199747 -0.628287 -0.326725 0.195328 -0.422791 0.412607 -0.009776 -0.730689 -0.653158 -0.636914 -0.384909 -0.365626 -0.242409 -0.273857 -0.244053 0.224303 0.176215 0.295340 0.226904 0.190684 0.217455 0.251545 0.215316 0.262527 0.216270 0.189138 0.264891 0.246623 0.297631 0.357972 0.221382 0.226138 0.203699 0.226975 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 N N N C C C C C C C C C C C C -0.199747 0.027316 -0.123027 0.195328 -0.022274 0.412607 -0.009776 -0.017760 0.031158 0.031021 -0.120018 -0.119003 -0.021028 -0.047719 -0.017078 0.00000 3.35977959e-01 4.96899186e-01 -1.08456558e+00 1.70143519e+02 -3.43522806e+00 1.38264751e+02 1.42905935e+00 1.10943955e+01 1.32854197e+02 -0.0008 -0.0005 -0.0003 7.5389 12.5469 16.6142 52.2658 77.7139 93.7725 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 52.0560 77.6811 93.7669 117.1122 168.7163 182.0185 200.0931 212.5769 229.8031 244.6810 273.8366 282.7777 296.1821 316.8914 328.8588 359.7145 392.1015 408.4816 414.8793 442.3077 487.0154 506.1538 540.1594 566.9893 617.5654 649.7411 677.1059 708.7780 744.5949 752.4759 774.9524 822.0345 863.6747 865.9063 910.0358 940.6509 946.3719 975.4783 988.4099 992.6920 997.7915 1031.4663 1036.6173 1052.0714 1074.4250 1081.4492 1085.6520 1093.8777 1100.3900 1132.5671 1149.9323 1173.7425 1180.2002 1204.9275 1220.4381 1241.8109 1294.4536 1323.0325 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