Gaussian 09 GINC-KIMIK2023 CBGUSER 000213036 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15535.inp" -scrdir="/scratch/" chk=000213036.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 000213036 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 13 33 4 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 34 35 36 1.2226 1.3946 1.4763 1.0096 1.5474 1.548 1.5499 1.5505 1.5323 1.1102 1.1104 1.5349 1.1061 1.1091 1.5252 1.1066 1.1103 1.5273 1.1085 1.1083 1.5266 1.1093 1.1087 1.0955 1.0971 1.0983 1.0964 1.0962 1.0953 1.0958 1.0955 1.0965 1.1102 1.1018 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 9 9 16 3 3 3 10 10 18 1 1 2 4 4 4 11 11 20 5 5 5 12 12 22 6 6 6 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 2 2 2 34 34 35 2 2 2 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 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 33 33 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 120.8926 122.482 116.6253 111.4578 110.9797 106.6023 109.0102 109.2124 109.5302 114.2492 108.8401 109.0076 109.9786 109.9568 104.3326 113.5652 110.2625 108.7374 109.4097 109.2524 105.2756 113.6265 110.2209 108.4688 109.504 109.2654 105.4209 120.0103 123.4115 116.5773 111.3583 110.0048 110.0064 109.6586 109.6118 106.0616 111.5426 109.8455 110.2531 109.8049 109.7378 105.4806 111.181 112.1189 111.5435 107.4465 107.4029 106.8878 111.584 111.6227 111.2495 107.162 107.4882 107.5025 111.7361 111.8011 110.952 107.5222 107.2806 107.3107 110.1859 110.8543 110.8899 107.7941 107.8206 109.1936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 33 33 7 7 7 33 33 33 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 13 13 13 13 13 13 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 1 3 1 3 34 35 36 34 35 36 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 0.0551 179.719 179.9271 -0.409 0.0968 -119.1437 119.3929 -179.7824 60.9771 -60.4863 59.6815 -176.976 -63.7608 -62.0249 61.3176 174.5328 178.7695 -57.888 55.3272 63.0513 -173.7538 -58.8065 -174.1075 -50.9125 64.0348 -54.4705 68.7244 -176.3283 -65.4709 171.1976 56.2503 171.4019 48.0703 -66.8769 51.9621 -71.3695 173.6833 -2.0057 178.343 118.5347 -61.1166 -122.15 58.1987 178.392 56.6035 -59.8774 55.6664 -66.1221 177.397 -58.6791 179.5323 63.0514 -178.4684 -56.4804 59.3455 57.8706 179.8586 -64.3155 -56.8976 65.0905 -179.0836 176.6378 -63.0591 56.7814 -59.6397 60.6634 -179.4961 55.3609 175.664 -64.4956 59.6658 -60.2124 179.7045 -178.3449 61.7769 -58.3062 -62.2935 177.8283 57.7452 60.2916 -60.2761 179.967 -61.7199 177.7124 57.9555 -177.2261 62.2062 -57.5507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 38017 LenC2= 7387 LenP2D= 24602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.88D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00226 0.00249 0.00261 0.00325 0.00337 0.00404 0.00411 0.00544 0.00669 0.01114 0.01757 0.03067 0.03103 0.03500 0.03555 0.03633 0.03808 0.04636 0.04722 0.04763 0.04794 0.04838 0.04890 0.05452 0.05474 0.05505 0.05509 0.05535 0.05575 0.05588 0.06670 0.07131 0.07635 0.08203 0.08283 0.08841 0.08874 0.09061 0.12016 0.12080 0.12431 0.12624 0.12655 0.14370 0.15383 0.15921 0.15963 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16010 0.16035 0.16169 0.16394 0.21562 0.21856 0.21902 0.21956 0.22832 0.23117 0.24901 0.25926 0.27512 0.27776 0.28606 0.29025 0.29324 0.29675 0.29805 0.31061 0.32181 0.32556 0.32622 0.32631 0.32700 0.32739 0.32762 0.32788 0.32843 0.32964 0.33198 0.33489 0.33551 0.33851 0.34052 0.34095 0.34103 0.34126 0.34160 0.34190 0.34218 0.34306 0.34789 0.35216 0.45555 0.46328 0.78164 RFO step: Lambda=-8.44325408D-08. 1 2 3 0.00209656 0.00000265 0.00000000 0.00000132 0.00000002 0.00000002 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 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 2.40033 2.62513 2.77305 1.92791 2.94792 2.96291 2.96500 2.95194 2.92002 2.09008 2.08929 2.91952 2.10055 2.09560 2.91622 2.09830 2.09331 2.92030 2.09469 2.09431 2.91805 2.09170 2.09352 2.08925 2.08888 2.08673 2.09062 2.09069 2.08946 2.09148 2.09152 2.08890 2.08222 2.09040 2.09049 2.13895 2.07420 2.07004 1.94555 1.94389 1.87226 1.88396 1.90778 1.91019 2.02590 1.89404 1.89554 1.90566 1.90900 1.82280 2.02177 1.90765 1.88950 1.89274 1.90514 1.83835 2.01517 1.90492 1.88632 1.90065 1.91114 1.83736 2.11324 2.15121 2.01873 1.94634 1.92849 1.92650 1.90081 1.90123 1.85807 1.95781 1.91654 1.91389 1.90643 1.91216 1.85412 1.92937 1.94352 1.94896 1.88296 1.87773 1.87846 1.93621 1.93583 1.94735 1.87500 1.88344 1.88325 1.93995 1.94005 1.94243 1.87808 1.88031 1.88014 1.87140 1.94446 1.94528 1.90104 1.90072 1.89994 -0.00340 3.13602 3.13632 -0.00745 -0.00908 -2.08762 2.06953 3.13439 1.05585 -1.07019 1.02091 -3.10935 -1.13766 -1.08445 1.06847 3.04016 3.10883 -1.02143 0.95026 1.03289 -3.10659 -1.11276 -3.11016 -0.96646 1.02737 -1.03387 1.10983 3.10366 -1.06004 3.07592 1.08636 3.08199 0.93477 -1.05480 1.00724 -1.13999 -3.12955 -0.02208 3.12174 2.08986 -1.04951 -2.13339 1.01043 3.10199 0.98525 -1.06528 0.95514 -1.16160 3.07105 -1.02963 3.13682 1.08629 3.08563 -1.07422 0.95685 0.93409 3.05743 -1.19468 -1.06015 1.06320 3.09426 -3.08402 -0.99114 1.10929 -0.93454 1.15834 -3.02441 1.06597 -3.12433 -1.02390 1.03225 -1.05011 3.13291 -3.11817 1.08265 -1.01751 -1.09831 3.10251 1.00236 1.03483 -1.05666 3.13075 -1.09429 3.09740 1.00163 -3.11859 1.07309 -1.02268 -0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00008 0.00005 0.00003 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00007 0.00006 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00017 0.00016 0.00019 0.00015 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-0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00010 0.00002 0.00006 -0.00004 0.00002 -0.00024 0.00003 -0.00029 -0.00002 -0.00114 -0.00118 -0.00116 -0.00109 -0.00113 -0.00111 -0.00222 -0.00211 -0.00213 -0.00229 -0.00217 -0.00220 -0.00227 -0.00216 -0.00218 0.00240 0.00221 0.00219 0.00239 0.00219 0.00217 0.00269 0.00250 0.00247 0.00211 0.00185 0.00177 0.00192 0.00166 0.00158 0.00173 0.00147 0.00140 0.00163 0.00136 0.00170 0.00143 0.00186 0.00159 0.00077 0.00080 0.00081 0.00074 0.00077 0.00078 0.00076 0.00079 0.00080 0.00004 0.00006 0.00014 0.00026 0.00028 0.00036 0.00029 0.00031 0.00039 0.00003 0.00008 0.00006 0.00022 0.00027 0.00025 0.00033 0.00038 0.00036 0.00018 0.00015 0.00018 0.00015 0.00012 0.00015 0.00015 0.00013 0.00015 -0.00037 -0.00036 -0.00039 -0.00035 -0.00034 -0.00037 -0.00044 -0.00044 -0.00046 2.40017 2.62518 2.77313 1.92789 2.94795 2.96290 2.96496 2.95207 2.91997 2.09009 2.08932 2.91951 2.10055 2.09566 2.91617 2.09828 2.09330 2.92022 2.09471 2.09434 2.91800 2.09167 2.09353 2.08931 2.08889 2.08678 2.09066 2.09073 2.08952 2.09153 2.09155 2.08894 2.08224 2.09038 2.09050 2.13894 2.07422 2.07002 1.94577 1.94376 1.87190 1.88397 1.90782 1.91042 2.02597 1.89397 1.89556 1.90575 1.90888 1.82279 2.02201 1.90744 1.88956 1.89258 1.90514 1.83840 2.01501 1.90502 1.88626 1.90088 1.91100 1.83741 2.11317 2.15136 2.01865 1.94630 1.92849 1.92651 1.90080 1.90128 1.85805 1.95775 1.91653 1.91389 1.90648 1.91211 1.85419 1.92942 1.94358 1.94880 1.88294 1.87776 1.87850 1.93629 1.93585 1.94734 1.87497 1.88341 1.88322 1.93994 1.94010 1.94243 1.87805 1.88030 1.88014 1.87143 1.94436 1.94530 1.90111 1.90068 1.89996 -0.00363 3.13605 3.13603 -0.00747 -0.01022 -2.08880 2.06837 3.13330 1.05472 -1.07129 1.01869 -3.11146 -1.13980 -1.08674 1.06630 3.03796 3.10656 -1.02358 0.94808 1.03530 -3.10438 -1.11058 -3.10777 -0.96426 1.02954 -1.03118 1.11233 3.10613 -1.05793 3.07777 1.08813 3.08391 0.93642 -1.05322 1.00897 -1.13852 -3.12816 -0.02045 3.12310 2.09156 -1.04809 -2.13152 1.01202 3.10276 0.98605 -1.06447 0.95587 -1.16083 3.07183 -1.02887 3.13761 1.08709 3.08567 -1.07416 0.95700 0.93435 3.05771 -1.19432 -1.05986 1.06350 3.09466 -3.08399 -0.99106 1.10935 -0.93432 1.15861 -3.02416 1.06630 -3.12396 -1.02355 1.03243 -1.04996 3.13309 -3.11802 1.08277 -1.01735 -1.09815 3.10264 1.00251 1.03446 -1.05703 3.13036 -1.09464 3.09705 1.00126 -3.11904 1.07266 -1.02314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.006986 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.088540e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 7 13 33 4 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 12 22 23 24 25 26 27 28 29 30 31 32 34 35 36 1.2702 1.3892 1.4674 1.0202 1.56 1.5679 1.569 1.5621 1.5452 1.106 1.1056 1.5449 1.1116 1.1089 1.5432 1.1104 1.1077 1.5454 1.1085 1.1083 1.5442 1.1069 1.1078 1.1056 1.1054 1.1043 1.1063 1.1063 1.1057 1.1068 1.1068 1.1054 1.1019 1.1062 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 13 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 9 9 16 3 3 3 10 10 18 1 1 2 4 4 4 11 11 20 5 5 5 12 12 22 6 6 6 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 2 2 2 34 34 35 2 2 2 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 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 33 33 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 122.5526 118.8426 118.6046 111.4718 111.3764 107.2725 107.9431 109.3076 109.4459 116.0753 108.5204 108.6065 109.1865 109.3777 104.4385 115.839 109.3001 108.2606 108.4458 109.1565 105.33 115.4605 109.144 108.0779 108.8994 109.5003 105.273 121.0798 123.2552 115.6648 111.5169 110.4943 110.3805 108.9082 108.9327 106.4596 112.1742 109.8099 109.6577 109.2304 109.5585 106.233 110.5449 111.3553 111.6672 107.8855 107.5858 107.6278 110.9369 110.9149 111.5752 107.4297 107.9129 107.902 111.1508 111.1569 111.2933 107.606 107.7339 107.7241 107.2232 111.4093 111.4562 108.9216 108.9031 108.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 13 13 33 33 7 7 7 33 33 33 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 7 13 13 13 13 13 13 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 1 3 1 3 34 35 36 34 35 36 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -0.1946 179.681 179.6978 -0.4266 -0.5202 -119.6117 118.5755 179.5871 60.4956 -61.3171 58.494 -178.1526 -65.1832 -62.1344 61.219 174.1884 178.1231 -58.5235 54.4459 59.1805 -177.9945 -63.7567 -178.1989 -55.3739 58.8639 -59.2362 63.5888 177.8266 -60.7358 176.2372 62.2436 176.5851 53.5581 -60.4354 57.7104 -65.3166 -179.3101 -1.2649 178.8625 119.74 -60.1326 -122.2341 57.8934 177.7307 56.4505 -61.0361 54.7253 -66.5549 175.9584 -58.9935 179.7263 62.2396 176.7933 -61.548 54.8236 53.5194 175.1781 -68.4503 -60.7421 60.9166 177.2883 -176.7016 -56.7882 63.5574 -53.5452 66.3682 -173.2862 61.0757 -179.011 -58.6653 59.1437 -60.1671 179.5028 -178.6578 62.0313 -58.2988 -62.9283 177.7609 57.4308 59.2915 -60.5424 179.3787 -62.6982 177.4679 57.389 -178.6822 61.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 162.12379999999996 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268303 0.000000 2.446732 2.506735 0.000000 2.706001 3.781334 1.547417 0.000000 3.474695 3.022251 1.547980 2.557982 0.000000 3.504251 3.003191 1.549920 2.552286 2.522208 0.000000 1.222614 1.394579 1.550495 2.483868 2.525847 2.532399 0.000000 4.237055 5.070312 2.586523 1.532301 3.085366 3.100222 3.895336 0.000000 3.545111 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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 H 1S 2S 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 35 H 1S 2S 36 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 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85926 0.96718 0.84096 1.31771 1.03500 1.06729 0.43851 0.36790 0.20483 1.15915 0.83116 0.81945 0.72140 0.94590 1.18175 0.98453 0.09591 0.49326 0.16558 1.17433 0.81385 0.72174 0.54362 0.85683 0.86826 0.86761 -0.00592 -0.07648 -0.09587 1.17427 0.81412 0.71987 0.66190 0.85129 0.92710 0.88908 0.04585 0.24987 0.13357 1.17430 0.81410 0.72154 0.65988 0.91911 0.86026 0.88075 0.22720 0.04898 0.15003 1.17429 0.81415 0.72157 0.64473 0.92011 0.86622 0.87526 0.20692 0.06139 0.15386 1.17452 0.81387 0.78567 0.28764 0.88970 0.73190 0.86997 0.06857 0.16752 0.04728 1.17426 0.81423 0.72222 0.60842 0.86609 0.91343 0.88791 0.06273 0.19327 0.14629 1.17426 0.81423 0.72191 0.61816 0.92467 0.85862 0.88616 0.20102 0.03257 0.13868 1.17420 0.81431 0.72296 0.69540 0.92791 0.87674 0.92276 0.23878 0.14338 0.21037 1.17422 0.81432 0.72548 0.68316 0.89760 0.92108 0.90034 0.17955 0.23267 0.18662 1.17422 0.81432 0.72511 0.68364 0.92093 0.88582 0.91336 0.23087 0.15406 0.21461 1.17424 0.81443 0.72972 0.69832 0.80782 0.94499 0.93550 0.10819 0.20269 0.20935 0.51199 0.27402 0.51139 0.26535 0.51681 0.30645 0.51394 0.28033 0.51729 0.30208 0.51382 0.27689 0.51676 0.28219 0.51668 0.27855 0.51454 0.27009 0.51439 0.26245 0.51499 0.27146 0.51428 0.24942 0.51427 0.25635 0.51460 0.26899 0.51471 0.26953 0.51584 0.26795 0.51511 0.27237 0.51546 0.27549 0.51484 0.26291 0.50235 0.20483 0.49968 0.22507 0.51355 0.26385 0.51358 0.26402 -0.9446 -0.7346 -3.1319 3.3527 -75.6212 -83.8256 -87.6381 0.8024 3.6808 -2.2126 6.7404 -1.4640 -5.2765 0.8024 3.6808 -2.2126 -53.4752 11.5200 -0.0058 -4.9516 2.0340 -0.0124 -4.7180 -1.3566 5.8010 0.7090 -1955.2939 -1512.8364 -559.6758 -25.7395 -31.4205 -6.5193 -13.2738 2.4038 -12.3749 -587.8328 -425.5816 -336.8802 1.0233 -1.7573 -0.2916 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 0 0 162.12379999999996 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316242 0.000000 2.495936 2.499922 0.000000 2.755318 3.796990 1.559970 0.000000 3.548128 3.017619 1.567906 2.585041 0.000000 3.567567 3.000446 1.569012 2.584489 2.536905 0.000000 1.270202 1.389161 1.562100 2.514106 2.553058 2.556145 0.000000 4.299810 5.111143 2.634432 1.545207 3.138818 3.172935 3.949165 0.000000 3.711434 3.629327 2.637555 3.143474 1.544945 3.966651 3.100803 3.744896 0.000000 3.727064 3.566578 2.631545 3.149349 3.960974 1.543195 3.081296 3.825239 5.253665 0.000000 5.077539 6.349340 3.985347 2.554882 4.570576 4.559726 5.060389 1.545354 4.878679 4.881806 0.000000 5.174185 4.713649 3.995990 4.582037 2.563611 5.092568 4.490066 4.892557 1.544164 6.515322 6.008981 0.000000 2.838386 1.467435 3.892059 5.018946 4.386110 4.377626 2.505367 6.436351 4.710668 4.656884 7.559399 5.688372 0.000000 2.646579 4.015920 2.180111 1.106021 3.530425 2.815194 2.707830 2.175839 4.141236 2.789136 2.748010 5.625933 5.085485 0.000000 2.572956 4.001789 2.180932 1.105606 2.850777 3.528763 2.674558 2.178003 2.824923 4.118462 2.784684 4.292953 5.057033 1.747984 0.000000 3.974582 2.729149 2.201356 3.540302 1.111564 2.720121 2.812357 4.145528 2.170062 4.170133 5.624726 2.740695 4.034450 4.360036 3.855924 0.000000 4.468389 4.019787 2.185796 2.836659 1.108943 2.732315 3.507025 2.801559 2.177388 4.208264 4.265675 2.808242 5.432395 3.835632 3.261506 1.765532 0.000000 4.006478 2.728085 2.199410 3.536988 2.702666 1.110372 2.828026 4.157963 4.168734 2.173574 5.607127 5.085405 4.046741 3.834519 4.357790 2.411555 2.989148 0.000000 4.475298 4.013567 2.183469 2.819823 2.742926 1.107732 3.507018 2.820484 4.211053 2.179401 4.232773 5.174999 5.431099 3.189618 3.837703 3.033498 2.470155 1.762953 0.000000 4.819345 5.319541 2.879655 2.194473 3.470626 2.822987 4.301652 1.108464 4.422676 3.361760 2.174165 5.486565 6.698926 2.565423 3.101983 4.301918 2.974816 3.807616 2.192234 0.000000 4.778892 5.338092 2.912160 2.192866 2.818032 3.585767 4.298692 1.108260 3.235458 4.563920 2.174334 4.125941 6.700191 3.098526 2.537419 3.838877 2.243894 4.390955 3.121213 1.775690 0.000000 3.846612 4.348699 2.907475 2.819234 2.184291 4.323885 3.507672 3.229066 1.106880 5.484795 4.104517 2.176129 5.422565 3.835690 2.268454 3.089612 2.517496 4.770141 4.453906 4.103935 2.686359 0.000000 3.133344 3.125154 2.854579 3.446556 2.183051 4.273503 2.711909 4.399735 1.107843 5.390699 5.447365 2.181085 3.948520 4.266000 2.966455 2.557738 3.094253 4.406195 4.765169 5.110474 4.094215 1.771463 0.000000 4.774043 4.308078 3.577231 4.162368 4.725779 2.191181 4.063201 4.614694 6.128924 1.105585 5.660206 7.276402 5.326939 3.825026 5.175729 4.778934 4.842420 2.476066 2.531970 3.942560 5.308537 6.423146 6.322175 0.000000 3.203000 3.069219 2.886976 3.502631 4.292480 2.201293 2.730554 4.510377 5.428235 1.105389 5.496242 6.751048 3.896225 3.013145 4.280710 4.413002 4.784194 2.571217 3.108275 4.248162 5.254995 5.722396 5.337058 1.787416 0.000000 3.888271 4.314231 2.942446 2.872418 4.363204 2.204352 3.518577 3.371607 5.528390 1.104252 4.147545 6.871410 5.386720 2.256702 3.856688 4.810262 4.502897 3.104312 2.532686 2.905190 4.294774 5.539149 5.718083 1.783089 1.783409 0.000000 5.006318 6.502812 4.295175 2.810280 4.756307 5.178052 5.170081 2.198610 4.710772 5.575583 1.106310 5.820940 7.612954 3.082767 2.584462 5.858853 4.587142 6.183549 4.990829 3.102135 2.543990 3.777601 5.188043 6.459319 6.042139 4.895689 0.000000 5.055543 6.494112 4.277540 2.818094 5.173134 4.682134 5.180187 2.198359 5.599502 4.642853 1.106347 6.857851 7.619879 2.554124 3.151106 6.174917 4.986049 5.783803 4.465595 2.537493 3.101856 4.895622 6.030926 5.390360 5.192821 3.735748 1.783582 0.000000 6.145261 7.272189 4.826967 3.524711 5.227866 5.237607 6.036108 2.206203 5.559844 5.607502 1.105697 6.507012 8.541408 3.776950 3.800610 6.256381 4.714719 6.251239 4.704981 2.522912 2.517707 4.770939 6.258549 6.255774 6.342354 4.865344 1.788563 1.788469 0.000000 5.882947 5.433018 4.320334 4.783433 2.826268 5.234277 5.129178 4.741793 2.200610 6.714541 5.840823 1.106764 6.545956 5.878146 4.628618 3.079202 2.617605 5.274061 5.079154 5.243571 3.813157 2.548596 3.109035 7.396083 7.117250 7.013312 5.741943 6.779557 6.161229 0.000000 5.442958 4.514087 4.294644 5.187562 2.836223 5.206864 4.624204 5.618759 2.200702 6.650937 6.863662 1.106784 5.383753 6.176656 5.012938 2.555552 3.192752 4.960952 5.371723 6.080522 4.922112 3.104972 2.546223 7.323325 6.821050 7.168845 6.762890 7.651893 7.387562 1.786313 0.000000 5.631212 5.413280 4.827938 5.229631 3.528271 6.059480 5.148194 5.565458 2.201376 7.420380 6.494960 1.105398 6.217492 6.248039 4.731243 3.769038 3.816301 6.102572 6.181606 6.287784 4.786688 2.515874 2.529029 8.242765 7.587322 7.714294 6.128818 7.367495 6.991994 1.786653 1.786557 0.000000 3.219143 1.020205 2.609081 4.110950 2.800447 2.760176 2.082773 5.214754 3.668632 3.574119 6.593670 4.533527 2.151204 4.460044 4.467829 2.189522 3.679823 2.152236 3.663156 5.280278 5.327880 4.523967 3.389023 4.134776 3.290061 4.463888 6.851287 6.818845 7.418876 5.140636 4.180158 5.364345 0.000000 2.342603 2.079661 4.092549 4.920660 4.769802 4.780368 2.543942 6.429974 4.904008 4.889552 7.372071 6.025210 1.101864 4.854723 4.802922 4.652352 5.837122 4.684647 5.845887 6.807132 6.782083 5.433475 4.038047 5.678795 4.044352 5.433029 7.320588 7.353556 8.413959 6.923254 5.885879 6.432998 3.000549 0.000000 3.601360 2.135906 4.516626 5.697432 4.660432 5.112409 3.237427 7.064862 4.756312 5.601506 8.227659 5.480579 1.106190 5.916569 5.622307 4.173895 5.724950 4.669249 6.096242 7.389093 7.178736 5.574372 3.913641 6.250004 4.925442 6.358769 8.205338 8.398296 9.184799 6.416250 5.031732 5.908130 2.553877 1.796735 0.000000 3.589383 2.136523 4.516906 5.683896 5.136409 4.655502 3.232094 7.066208 5.666458 4.686702 8.205671 6.625501 1.106240 5.618562 5.869697 4.690444 6.109941 4.208036 5.729925 7.186593 7.412601 6.392618 4.986824 5.170767 3.823633 5.504696 8.362590 8.169936 9.173586 7.423130 6.250804 7.224123 2.559126 1.796568 1.799586 0.000000 0.7654479 0.5782861 0.4223619 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 38017 LenC2= 7365 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.775576609920 -561.795903719034 -0.020327109114 -562.058308645932 -0.262404926898 -561.846101990956 0.212206654975 -562.155409560876 -0.309307569920 -562.186578232653 -0.031168671777 -562.187494776323 -0.000916543670 -562.187582896357 -0.000088120034 -562.187597297359 -0.000014401002 -562.187890678209 -0.000293380849 -562.187891110300 -0.000000432091 -562.187891092999 0.000000017300 -562.187891165530 -0.000000072531 -562.187891186641 -0.000000021111 -562.187891186814 -0.000000000173 -562.187891186826 -0.000000000012 -562.187891186838 -0.000000000013 -562.187891187 17 5.596341904660e+02 -3.097862183470e+03 1.080817351980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71633335e-01 -2.89004502e-01 -1.23219086e+00 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 8 7 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 1 1 1 0.002842694 0.013788091 0.064196031 -0.008063254 0.002274833 0.012439625 -0.003852741 0.001077859 -0.000985901 -0.000643589 0.000679332 0.005200069 0.002757261 -0.001637187 0.000873095 0.003195876 0.000003406 -0.004805626 -0.006585734 -0.012385418 -0.056675593 -0.000714750 -0.001043499 -0.003100035 0.000608820 0.000085579 0.003506924 0.000412342 0.006851439 0.000740159 0.004435476 0.000038988 -0.000349958 0.000063693 -0.004966039 0.003520217 0.001581254 0.000489739 0.002715541 0.001366073 -0.002635384 -0.000835403 0.000790779 0.002448957 -0.002326246 -0.002868959 -0.000279914 -0.001055614 -0.000854837 -0.000282529 -0.000227591 -0.001786138 -0.001104745 -0.000872402 -0.002571382 -0.000765449 -0.000147422 0.001736378 0.000202741 0.000861991 0.001328368 0.000193268 0.000743729 -0.000502437 -0.001162874 -0.001835975 0.000067693 0.000436991 -0.001265539 0.000309382 0.004190347 -0.005231272 -0.005007726 -0.000644939 0.001850006 0.003031992 0.001696571 0.001777019 -0.000908483 -0.004318936 0.004808292 -0.001489482 0.006151271 0.001789464 0.006790884 -0.000377746 -0.002522014 0.006190244 0.000074110 -0.003368198 -0.005348504 -0.000373601 -0.004982042 -0.000388037 -0.005057123 0.003898330 0.004522787 -0.001702485 -0.009002246 0.004213386 -0.001305644 -0.006800404 -0.002257860 -0.002268814 -0.000839989 -0.002401469 0.001628801 -0.001691021 0.064196031 0.009027833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.195228810967 -562.195258920210 -0.000030109243 -562.195255879001 0.000003041208 -562.195259159942 -0.000003280941 -562.195259294016 -0.000000134074 -562.195259295292 -0.000000001276 -562.195259295469 -0.000000000177 -562.195259295474 -0.000000000005 -562.195259295 8 5.591411658514e+02 -3.076096151644e+03 1.070222804473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 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 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 -18.720733 -14.020526 -9.986768 -9.922597 -9.915399 -9.898328 -9.894904 -9.887987 -9.885104 -9.881344 -9.880787 -9.876276 -9.875639 -0.934029 -0.833001 -0.749652 -0.697651 -0.688071 -0.652835 -0.633030 -0.601466 -0.569862 -0.547430 -0.525380 -0.519774 -0.489132 -0.445248 -0.418547 -0.411347 -0.403769 -0.396136 -0.384848 -0.379116 -0.366090 -0.356825 -0.355685 -0.340124 -0.336327 -0.328599 -0.325702 -0.315522 -0.310407 -0.307513 -0.300714 -0.295737 -0.284230 -0.275321 -0.274216 -0.263464 -0.259543 -0.207577 -0.190367 -0.014087 0.042162 0.076969 0.088802 0.095255 0.100300 0.104125 0.111748 0.125000 0.127391 0.132227 0.142068 0.146361 0.147465 0.150829 0.155122 0.160852 0.168972 0.171454 0.176801 0.180261 0.180577 0.187884 0.188125 0.191752 0.199039 0.201613 0.210235 0.218712 0.222868 0.235143 0.240581 0.244523 0.249923 0.251731 0.257534 0.271927 0.274642 0.279911 0.293162 0.299425 0.303344 0.312869 0.327518 0.333283 0.342620 0.354778 0.370716 0.379496 0.383313 0.394702 0.402376 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2.671922 2.644922 2.638832 2.679810 2.674900 2.841030 2.612884 2.665412 2.694705 3.068342 2.798128 2.779752 3.621581 3.007953 3.108362 5.193189 57.408691 57.393354 57.409178 57.408074 57.408651 57.402694 57.393554 57.380090 57.379722 57.389268 57.389103 80.072912 105.842908 5.591411658514D+02 PT1679.400S 2017-11-17T16:58:36.000+01:00 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 35 36 O N 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 H H H -0.231045 -0.398087 0.332032 -0.466922 -0.456156 -0.438494 0.163357 -0.388854 -0.370274 -0.726800 -0.715053 -0.716943 -0.625247 0.213983 0.223260 0.176740 0.205733 0.180629 0.209289 0.201042 0.204778 0.215376 0.223162 0.213551 0.236305 0.229383 0.216412 0.215758 0.216205 0.212515 0.209049 0.222251 0.292822 0.275246 0.222600 0.222396 0.00000 -9.89833 -9.89490 -9.88799 -9.88510 -9.88134 -9.88079 -9.87628 -9.87564 -0.93403 -0.83300 -0.74965 -0.69765 -0.68807 -0.65283 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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 -18.72073 -14.02053 -9.98677 -9.92260 -9.91540 -9.89833 -9.89490 -9.88799 -9.88510 -9.88134 -9.88079 -9.87628 -9.87564 -0.93403 -0.83300 -0.74965 -0.69765 -0.68807 -0.65283 -0.63303 -0.60147 -0.56986 -0.54743 -0.52538 -0.51977 -0.48913 -0.44525 -0.41855 -0.41135 -0.40377 -0.39614 -0.38485 -0.37912 -0.36609 -0.35683 -0.35569 -0.34012 -0.33633 -0.32860 -0.32570 -0.31552 -0.31041 -0.30751 -0.30071 -0.29574 -0.28423 -0.27532 -0.27422 -0.26346 -0.25954 -0.20758 -0.19037 -0.01409 0.04216 0.07697 0.08880 0.09526 0.10030 0.10413 0.11175 0.12500 0.12739 0.13223 0.14207 0.14636 0.14747 0.15083 0.15512 0.16085 0.16897 0.17145 0.17680 0.18026 0.18058 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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 H 1S 2S 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 35 H 1S 2S 36 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 1 O 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 H 1S|2S|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|35 H 1S|2S|36 H 1S|2S 1.13250 0.85920 0.97057 0.86046 1.31366 1.03424 1.03405 0.45343 0.38171 0.22652 1.15915 0.83117 0.82071 0.71524 0.95139 1.17270 0.98655 0.08678 0.48169 0.17386 1.17439 0.81386 0.72013 0.56975 0.85132 0.85762 0.85892 0.01772 -0.06654 -0.08814 1.17428 0.81414 0.72002 0.66914 0.84361 0.93068 0.88894 0.04466 0.23003 0.13975 1.17433 0.81412 0.72148 0.66339 0.91583 0.85270 0.87744 0.20402 0.04397 0.15835 1.17432 0.81416 0.72163 0.65011 0.91805 0.85870 0.86903 0.19365 0.05872 0.15915 1.17459 0.81392 0.78496 0.29973 0.88060 0.72306 0.85574 0.08279 0.17884 0.03990 1.17429 0.81425 0.72168 0.62018 0.85868 0.91220 0.88445 0.06608 0.20091 0.14752 1.17428 0.81425 0.72194 0.62385 0.92611 0.84932 0.88414 0.20610 0.03568 0.14031 1.17423 0.81433 0.72186 0.70352 0.92471 0.86528 0.91874 0.24264 0.14092 0.20994 1.17426 0.81434 0.72422 0.69253 0.89073 0.91435 0.89306 0.18010 0.22917 0.18513 1.17426 0.81435 0.72387 0.69308 0.91477 0.87857 0.90578 0.22849 0.15555 0.21188 1.17423 0.81443 0.73091 0.69797 0.80355 0.94480 0.94323 0.09997 0.20266 0.20548 0.51322 0.27070 0.51282 0.26095 0.51518 0.32083 0.51373 0.28066 0.51654 0.31088 0.51422 0.27547 0.51632 0.28130 0.51635 0.27859 0.51512 0.27032 0.51396 0.26456 0.51080 0.27970 0.51048 0.25488 0.51167 0.26161 0.51069 0.27622 0.51079 0.27742 0.51154 0.27568 0.51077 0.28059 0.51110 0.28363 0.51099 0.26885 0.49809 0.20790 0.50259 0.22076 0.51146 0.26687 0.51144 0.26646 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 35 36 O N 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 H H H -0.266335 -0.379244 0.290975 -0.455260 -0.425635 -0.417524 0.165871 -0.400230 -0.375967 -0.716187 -0.697886 -0.700605 -0.617240 0.216076 0.226235 0.163990 0.205605 0.172576 0.210311 0.202379 0.205054 0.214554 0.221477 0.209492 0.234643 0.226719 0.213090 0.211792 0.212772 0.208633 0.205271 0.220167 0.294007 0.276643 0.221672 0.222109 0.00000 -3.64379018e-01 -3.41086639e-01 -1.35248552e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9262 -0.8670 -3.4377 3.6643 -75.3023 -83.7453 -88.5765 0.9547 4.1069 -2.6845 7.2390 -1.2039 -6.0351 0.9547 4.1069 -2.6845 -53.4228 9.8627 -4.7417 -4.0135 1.3873 -1.7485 -2.7178 -2.0958 4.4566 1.3226 -1971.3328 -1558.2665 -587.9980 -31.0280 -36.9465 -16.2475 -21.8728 -4.0358 -21.6137 -600.6870 -438.2745 -350.8038 -1.9071 -3.3974 -3.7306 0 -562.1952593 7.008E-9 1.691E-5 5.3820545,-0.8950962,-4.4869583,0.7098029,3.0533816,-1.995891 C01 [X(C11H23N1O1)] -0.364379 -0.3410866 -1.3524855 @ -0.000003467 -0.000014892 -0.000060416 -0.000021204 -0.000006150 0.000014951 0.000003723 -0.000009329 -0.000074495 -0.000009135 0.000037342 0.000011808 0.000002904 0.000010137 0.000020569 -0.000006763 0.000005332 0.000001280 0.000019573 -0.000004109 0.000075547 -0.000007067 -0.000017826 0.000015852 0.000010286 -0.000009521 -0.000009966 0.000013206 0.000011114 0.000033414 -0.000014070 -0.000017057 -0.000003914 -0.000014877 0.000009131 -0.000013322 -0.000018180 -0.000004199 0.000014953 -0.000000888 0.000000672 -0.000001715 0.000006118 0.000000209 0.000006510 -0.000009626 0.000010802 0.000003647 0.000006204 0.000005143 -0.000010156 -0.000001639 0.000010589 0.000002371 -0.000016031 0.000010550 0.000017418 0.000008564 0.000003378 0.000005980 0.000001374 -0.000007758 -0.000009679 -0.000013235 -0.000012617 -0.000024455 -0.000008870 -0.000003925 -0.000022132 0.000001527 0.000015193 0.000009758 0.000019492 -0.000004897 0.000003499 0.000010634 -0.000008385 0.000018564 0.000006157 -0.000012654 -0.000002252 0.000002823 -0.000016018 0.000005876 0.000009616 -0.000009480 -0.000002327 -0.000008331 0.000006426 -0.000022666 -0.000002865 0.000005046 -0.000017492 -0.000005616 -0.000005692 -0.000021231 0.000023419 0.000003799 0.000017459 0.000008729 -0.000000913 0.000015291 0.000004342 0.000012638 -0.000014905 0.000003176 0.000007921 0.000016377 162.12379999999996 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000213036 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7505.inp" -scrdir="/scratch/" chk=000213036-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 000213036 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 16 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000303 0.000056 0.106409 0.027960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.5369240421 176 404 176 52 52 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 36 36 36 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 0 0 162.12379999999996 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316241 0.000000 2.495936 2.499922 0.000000 2.755318 3.796990 1.559970 0.000000 3.548128 3.017619 1.567906 2.585041 0.000000 3.567566 3.000446 1.569012 2.584489 2.536905 0.000000 1.270201 1.389160 1.562100 2.514107 2.553059 2.556146 0.000000 4.299810 5.111142 2.634432 1.545206 3.138818 3.172936 3.949165 0.000000 3.711434 3.629327 2.637555 3.143474 1.544945 3.966651 3.100804 3.744896 0.000000 3.727064 3.566578 2.631545 3.149350 3.960974 1.543195 3.081296 3.825239 5.253665 0.000000 5.077540 6.349340 3.985347 2.554882 4.570576 4.559727 5.060389 1.545354 4.878679 4.881807 0.000000 5.174185 4.713649 3.995990 4.582037 2.563612 5.092569 4.490067 4.892557 1.544164 6.515322 6.008982 0.000000 2.838386 1.467435 3.892059 5.018947 4.386110 4.377626 2.505367 6.436351 4.710669 4.656884 7.559400 5.688372 0.000000 2.646578 4.015920 2.180111 1.106022 3.530425 2.815194 2.707830 2.175839 4.141236 2.789137 2.748011 5.625934 5.085485 0.000000 2.572957 4.001789 2.180932 1.105606 2.850776 3.528763 2.674558 2.178002 2.824922 4.118462 2.784684 4.292953 5.057033 1.747984 0.000000 3.974582 2.729148 2.201356 3.540301 1.111564 2.720121 2.812358 4.145528 2.170062 4.170133 5.624726 2.740696 4.034450 4.360036 3.855924 0.000000 4.468390 4.019788 2.185796 2.836659 1.108943 2.732316 3.507026 2.801558 2.177387 4.208265 4.265675 2.808242 5.432395 3.835633 3.261506 1.765533 0.000000 4.006477 2.728086 2.199410 3.536987 2.702666 1.110372 2.828026 4.157963 4.168733 2.173574 5.607126 5.085405 4.046741 3.834518 4.357789 2.411555 2.989149 0.000000 4.475298 4.013566 2.183468 2.819823 2.742925 1.107732 3.507018 2.820484 4.211053 2.179402 4.232773 5.174999 5.431099 3.189619 3.837702 3.033498 2.470155 1.762953 0.000000 4.819346 5.319541 2.879655 2.194472 3.470626 2.822988 4.301653 1.108464 4.422675 3.361761 2.174165 5.486565 6.698927 2.565424 3.101983 4.301918 2.974816 3.807616 2.192234 0.000000 4.778892 5.338092 2.912160 2.192866 2.818032 3.585767 4.298692 1.108260 3.235458 4.563920 2.174333 4.125941 6.700192 3.098526 2.537418 3.838878 2.243894 4.390955 3.121212 1.775689 0.000000 3.846612 4.348699 2.907475 2.819234 2.184290 4.323886 3.507673 3.229066 1.106880 5.484796 4.104517 2.176129 5.422566 3.835690 2.268454 3.089612 2.517495 4.770140 4.453905 4.103934 2.686359 0.000000 3.133344 3.125154 2.854580 3.446556 2.183051 4.273503 2.711910 4.399735 1.107843 5.390700 5.447366 2.181085 3.948520 4.266000 2.966455 2.557738 3.094253 4.406195 4.765169 5.110474 4.094215 1.771463 0.000000 4.774043 4.308079 3.577231 4.162369 4.725779 2.191181 4.063201 4.614695 6.128924 1.105585 5.660207 7.276403 5.326939 3.825027 5.175729 4.778934 4.842421 2.476066 2.531971 3.942561 5.308537 6.423146 6.322175 0.000000 3.203000 3.069220 2.886976 3.502631 4.292480 2.201294 2.730554 4.510378 5.428236 1.105389 5.496242 6.751049 3.896226 3.013145 4.280710 4.413002 4.784195 2.571217 3.108275 4.248162 5.254994 5.722396 5.337058 1.787416 0.000000 3.888271 4.314231 2.942447 2.872419 4.363204 2.204352 3.518578 3.371608 5.528391 1.104252 4.147546 6.871411 5.386720 2.256703 3.856688 4.810262 4.502898 3.104311 2.532687 2.905191 4.294775 5.539150 5.718084 1.783089 1.783409 0.000000 5.006319 6.502812 4.295175 2.810280 4.756306 5.178052 5.170081 2.198610 4.710773 5.575584 1.106310 5.820940 7.612954 3.082768 2.584463 5.858853 4.587142 6.183548 4.990828 3.102134 2.543990 3.777602 5.188043 6.459320 6.042139 4.895689 0.000000 5.055543 6.494112 4.277540 2.818094 5.173133 4.682135 5.180187 2.198359 5.599502 4.642854 1.106347 6.857851 7.619880 2.554124 3.151106 6.174917 4.986050 5.783803 4.465595 2.537493 3.101856 4.895622 6.030926 5.390360 5.192821 3.735749 1.783582 0.000000 6.145261 7.272189 4.826967 3.524710 5.227866 5.237607 6.036108 2.206203 5.559844 5.607502 1.105697 6.507013 8.541409 3.776951 3.800610 6.256381 4.714718 6.251239 4.704980 2.522911 2.517706 4.770939 6.258549 6.255774 6.342354 4.865345 1.788562 1.788469 0.000000 5.882947 5.433018 4.320334 4.783433 2.826269 5.234277 5.129179 4.741793 2.200610 6.714541 5.840823 1.106764 6.545957 5.878146 4.628618 3.079203 2.617605 5.274061 5.079154 5.243571 3.813158 2.548595 3.109035 7.396084 7.117251 7.013313 5.741943 6.779557 6.161229 0.000000 5.442957 4.514086 4.294643 5.187562 2.836223 5.206864 4.624204 5.618759 2.200702 6.650936 6.863662 1.106784 5.383753 6.176656 5.012937 2.555552 3.192752 4.960952 5.371722 6.080522 4.922112 3.104971 2.546223 7.323324 6.821050 7.168845 6.762890 7.651893 7.387562 1.786314 0.000000 5.631213 5.413280 4.827939 5.229632 3.528272 6.059481 5.148195 5.565458 2.201376 7.420380 6.494961 1.105398 6.217492 6.248040 4.731242 3.769038 3.816301 6.102572 6.181606 6.287784 4.786688 2.515875 2.529029 8.242765 7.587322 7.714295 6.128818 7.367495 6.991994 1.786652 1.786557 0.000000 3.219143 1.020205 2.609081 4.110950 2.800448 2.760176 2.082773 5.214754 3.668632 3.574119 6.593671 4.533527 2.151204 4.460044 4.467830 2.189522 3.679824 2.152236 3.663156 5.280279 5.327881 4.523967 3.389024 4.134777 3.290062 4.463888 6.851287 6.818846 7.418877 5.140637 4.180158 5.364345 0.000000 2.342602 2.079660 4.092548 4.920660 4.769801 4.780368 2.543941 6.429973 4.904008 4.889552 7.372071 6.025210 1.101865 4.854722 4.802922 4.652351 5.837122 4.684647 5.845886 6.807131 6.782082 5.433475 4.038047 5.678795 4.044352 5.433029 7.320588 7.353555 8.413958 6.923255 5.885879 6.432998 3.000549 0.000000 3.601359 2.135905 4.516626 5.697432 4.660432 5.112408 3.237427 7.064862 4.756312 5.601506 8.227659 5.480579 1.106189 5.916568 5.622306 4.173895 5.724950 4.669248 6.096241 7.389092 7.178735 5.574372 3.913641 6.250003 4.925442 6.358769 8.205338 8.398296 9.184798 6.416250 5.031732 5.908130 2.553876 1.796736 0.000000 3.589382 2.136523 4.516906 5.683896 5.136410 4.655502 3.232093 7.066208 5.666458 4.686702 8.205672 6.625501 1.106239 5.618561 5.869697 4.690444 6.109941 4.208036 5.729925 7.186594 7.412601 6.392619 4.986824 5.170767 3.823634 5.504696 8.362590 8.169936 9.173586 7.423131 6.250804 7.224123 2.559126 1.796568 1.799587 0.000000 C11H23NO 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 0 0 162.12379999999996 AuxInfo=1/0/N:11,12,10,13,8,9,6,4,5,7,3,2,1/E:(1,2)(5,6)(8,9)/CRV:10.3,13.1/rA:36O1NCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s8;s9;s2;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7654479 0.5782860 0.4223618 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= 38017 LenC2= 7365 LenP2D= 24471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.791504740524 -561.760368908647 0.031135831877 -562.032529323810 -0.272160415163 -561.822578760423 0.209950563387 -562.162526462378 -0.339947701955 -562.193608267353 -0.031081804975 -562.194856078939 -0.001247811586 -562.195057464560 -0.000201385620 -562.195080799196 -0.000023334637 -562.195081626396 -0.000000827199 -562.195263023869 -0.000181397473 -562.195263523460 -0.000000499591 -562.195263398590 0.000000124871 -562.195263549807 -0.000000151218 -562.195263554434 -0.000000004626 -562.195263554632 -0.000000000198 -562.195263554647 -0.000000000015 -562.195263554647 0.000000000000 -562.195263555 18 5.591411778509e+02 -3.076096258645e+03 1.070222893198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096579. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.45D-15 1.00D-09 XBig12= 1.30D+02 4.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.45D-15 1.00D-09 XBig12= 2.40D+01 1.25D+00. 108 vectors produced by pass 2 Test12= 6.45D-15 1.00D-09 XBig12= 5.56D-02 2.16D-02. 108 vectors produced by pass 3 Test12= 6.45D-15 1.00D-09 XBig12= 1.36D-05 2.43D-04. 41 vectors produced by pass 4 Test12= 6.45D-15 1.00D-09 XBig12= 5.24D-10 1.86D-06. 3 vectors produced by pass 5 Test12= 6.45D-15 1.00D-09 XBig12= 1.33D-14 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.733 -1.050 126.620 -3.649 0.277 115.210 211.616 -3.075 182.571 -13.545 9.126 217.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029.200S 2017-11-17T17:07:12.000+01:00 -18.72074 -14.02052 -9.98677 -9.92260 -9.91540 -9.89832 -9.89490 -9.88799 -9.88510 -9.88135 -9.88079 -9.87628 -9.87564 -0.93403 -0.83300 -0.74965 -0.69765 -0.68807 -0.65284 -0.63303 -0.60147 -0.56986 -0.54743 -0.52538 -0.51977 -0.48913 -0.44525 -0.41855 -0.41134 -0.40377 -0.39613 -0.38484 -0.37911 -0.36609 -0.35683 -0.35569 -0.34012 -0.33633 -0.32860 -0.32570 -0.31552 -0.31041 -0.30751 -0.30071 -0.29574 -0.28423 -0.27532 -0.27422 -0.26346 -0.25954 -0.20757 -0.19037 -0.01409 0.04217 0.07697 0.08880 0.09526 0.10030 0.10413 0.11175 0.12500 0.12740 0.13223 0.14209 0.14638 0.14747 0.15083 0.15512 0.16086 0.16899 0.17146 0.17681 0.18026 0.18059 0.18788 0.18813 0.19176 0.19905 0.20162 0.21024 0.21871 0.22289 0.23514 0.24058 0.24456 0.24993 0.25175 0.25754 0.27193 0.27465 0.27992 0.29316 0.29943 0.30335 0.31287 0.32751 0.33328 0.34263 0.35477 0.37072 0.37950 0.38332 0.39472 0.40240 0.41703 0.42129 0.43321 0.44484 0.45699 0.47270 0.49139 0.51223 0.52839 0.54556 0.55083 0.56761 0.58534 0.59316 0.62798 0.63534 0.67928 0.70469 0.70514 0.72816 0.79775 0.83839 0.84734 0.87896 0.89126 0.89444 0.90848 0.94260 0.95973 0.98266 1.00766 1.01371 1.02298 1.03954 1.05253 1.05797 1.07176 1.08338 1.08782 1.10025 1.10332 1.11800 1.12992 1.14312 1.15967 1.17022 1.18005 1.19889 1.20643 1.22122 1.23613 1.27765 1.30286 1.31402 1.37960 1.43769 1.48843 1.53718 1.75509 22.44431 22.55219 22.56454 22.56642 22.59495 22.62941 22.65523 22.66981 22.68126 22.70837 22.72857 31.50405 41.58769 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 35 36 O N 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 H H H -0.266406 -0.379398 0.290740 -0.455289 -0.425345 -0.417361 0.166091 -0.400186 -0.376050 -0.716219 -0.697899 -0.700634 -0.617138 0.216105 0.226222 0.163965 0.205553 0.172536 0.210307 0.202389 0.205038 0.214573 0.221471 0.209489 0.234648 0.226718 0.213091 0.211790 0.212771 0.208648 0.205282 0.220174 0.294004 0.276577 0.221655 0.222085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.266406 -0.085395 0.290740 -0.012961 -0.055827 -0.034518 0.166091 0.007241 0.059995 -0.045364 -0.060247 -0.066530 0.103178 0.00000 -4.13869561e-01 3.40987753e-01 1.33811536e+00 1.43733433e+02 -1.05004032e+00 1.26620351e+02 -3.64855202e+00 2.77219485e-01 1.15210319e+02 -9.6335 -0.0004 0.0005 0.0008 9.7971 13.9308 32.2979 51.7051 62.2093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9714 51.5049 62.1062 68.2615 79.0921 92.7391 103.7548 107.4988 148.4531 172.4748 210.1555 219.0974 232.8546 248.9772 282.6586 296.8510 311.2349 324.9662 344.7771 348.0938 375.1909 478.1658 519.9791 560.8775 622.6802 712.2821 732.3985 737.8386 776.2504 784.0140 830.0227 858.1485 888.5547 894.3475 929.8668 968.7680 1008.1795 1031.3370 1041.1858 1054.2779 1059.8798 1080.1781 1093.4109 1111.3078 1120.3651 1133.0554 1160.6011 1165.3084 1189.8282 1220.7697 1240.8151 1246.0692 1274.8781 1286.4636 1291.8506 1298.8196 1314.4730 1328.8734 1355.3330 1356.3897 1387.2672 1389.5935 1394.5023 1411.9304 1455.0713 1464.4457 1466.6960 1469.1582 1474.0843 1475.6733 1477.7937 1478.8558 1482.8942 1486.0461 1487.6312 1489.3095 1495.3349 1514.3712 1600.2318 2947.6164 2962.2166 2967.1601 2969.8167 2972.5389 2973.9631 2982.9699 2984.2296 2999.5086 3007.2757 3011.6370 3017.7887 3034.9555 3051.3691 3054.3602 3067.6944 3071.1977 3071.2619 3071.7527 3074.4783 3084.9353 3106.8995 3563.2800 4.6204 3.1386 1.7841 2.0231 2.2146 2.1424 2.4116 1.2485 2.8282 1.9750 1.6787 1.1298 1.3778 2.0056 2.1631 2.3296 3.3730 2.4148 2.9072 2.8920 3.8063 3.3146 3.0507 1.1558 2.5071 2.2177 1.4558 1.1562 2.8194 1.4331 1.6289 1.5736 1.5907 1.8871 1.6100 1.8752 1.8833 2.8151 2.5813 2.5484 1.9323 1.6318 2.2768 2.2398 1.2867 1.6848 2.2218 2.4034 3.2350 1.9645 1.3606 1.2719 1.2174 1.2927 1.1999 1.1850 1.3549 1.4343 1.4892 1.5461 1.2123 1.2120 1.2111 1.1823 1.3043 1.0750 1.0640 1.0683 1.0431 1.0526 1.0523 1.0427 1.0635 1.0746 1.0473 1.0822 1.0684 1.3878 6.9863 1.0630 1.0620 1.0583 1.0361 1.0373 1.0350 1.0611 1.0372 1.0934 1.0656 1.0952 1.0950 1.1008 1.1024 1.1005 1.1012 1.1000 1.0997 1.0996 1.0993 1.0994 1.0976 1.0768 0.0028 0.0049 0.0041 0.0056 0.0082 0.0109 0.0153 0.0085 0.0367 0.0346 0.0437 0.0320 0.0440 0.0732 0.1018 0.1209 0.1925 0.1502 0.2036 0.2065 0.3157 0.4465 0.4860 0.2142 0.5727 0.6629 0.4601 0.3708 1.0009 0.5190 0.6612 0.6828 0.7400 0.8893 0.8202 1.0369 1.1278 1.7642 1.6487 1.6689 1.2789 1.1218 1.6038 1.6298 0.9516 1.2744 1.7633 1.9229 2.6983 1.7249 1.2342 1.1636 1.1657 1.2605 1.1798 1.1778 1.3793 1.4923 1.6118 1.6759 1.3746 1.3788 1.3876 1.3887 1.6270 1.3583 1.3486 1.3586 1.3355 1.3504 1.3540 1.3435 1.3778 1.3982 1.3656 1.4143 1.4075 1.8751 10.5406 5.4413 5.4906 5.4894 5.3841 5.4002 5.3934 5.5629 5.4422 5.7963 5.6782 5.8527 5.8754 5.9740 6.0475 6.0488 6.1059 6.1132 6.1119 6.1129 6.1221 6.1646 6.2426 8.0554 8.6556 0.2982 0.0062 0.0387 0.0108 0.1995 0.6888 0.3636 1.9217 1.7978 1.2764 0.0193 0.5087 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