Gaussian 09 GINC-KIMIK2067 CBGUSER 000286491 EM64L-G09RevD.01 27-Mar-2018 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 198.11129999999991 0 1 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20068.inp" -scrdir="/scratch/" chk=000286491.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286491 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 8 9 6 23 10 26 15 8 11 12 7 9 16 8 17 18 19 10 20 21 22 13 24 14 25 15 27 15 28 1.4423 1.4516 1.4352 0.9806 1.4303 0.9803 1.2183 1.4852 1.4141 1.4123 1.5359 1.5526 1.1086 1.5367 1.1046 1.1119 1.1168 1.5354 1.1111 1.1045 1.1067 1.3516 1.095 1.3525 1.1019 1.4756 1.0884 1.4718 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 10 8 8 11 2 2 2 7 7 9 6 6 6 8 8 17 1 1 1 5 5 7 1 1 1 6 6 10 3 3 3 9 9 21 5 5 13 5 5 14 11 11 15 12 12 15 4 4 13 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 23 26 11 12 12 7 9 16 9 16 16 8 17 18 17 18 18 5 7 19 7 19 19 6 10 20 10 20 20 9 21 22 21 22 22 13 24 24 14 25 25 15 27 27 15 28 28 13 14 14 110.9187 110.7702 110.6069 118.7386 121.7032 118.8395 105.5853 109.1914 109.2004 105.6424 113.7616 113.1054 105.8384 111.4407 110.2843 110.8695 113.0668 105.4554 108.1505 106.8747 103.7602 113.7588 109.5102 114.1019 106.9594 104.9728 106.8535 113.7851 111.3228 112.3447 108.6839 111.3418 103.888 111.2924 112.5409 108.8827 121.444 116.067 122.4802 121.2376 116.2959 122.458 121.9682 122.0685 115.9627 122.2695 121.7582 115.9722 122.7309 123.1912 114.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 23 23 23 26 26 26 11 11 11 12 12 12 8 8 12 12 8 8 11 11 2 2 2 9 9 9 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 6 6 6 20 20 20 5 5 24 24 5 5 25 25 11 11 27 27 12 12 28 28 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 9 9 9 6 6 6 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 7 19 6 10 20 7 9 16 9 21 22 1 7 19 1 7 19 13 24 13 24 14 25 14 25 8 17 18 8 17 18 8 17 18 1 10 20 1 10 20 1 10 20 1 5 19 1 5 19 1 5 19 3 21 22 3 21 22 3 21 22 15 27 15 27 15 28 15 28 4 14 4 14 4 13 4 13 102.4344 -20.4199 -141.3258 14.9886 136.1881 -104.3254 163.7721 -83.0565 41.0825 -80.8158 42.1187 159.1533 95.1559 -146.2844 -17.2843 -75.015 43.5447 172.5448 -175.0896 5.9647 -4.6333 176.4209 174.6753 -6.3611 4.514 -176.5224 107.3205 -132.0662 -15.2983 -8.3058 112.3076 -130.9245 -132.9538 -12.3405 104.4275 -116.5386 128.0202 -0.1525 -3.4045 -118.8457 112.9816 121.6519 6.2107 -121.962 17.3013 -101.987 131.3808 -103.6829 137.0288 10.3966 138.1308 18.8426 -107.7896 174.7464 51.7821 -70.7538 -68.6482 168.3875 45.8516 58.9988 -63.9655 173.4986 2.0207 -178.2721 -179.102 0.6052 -1.7991 178.3267 179.302 -0.5721 -179.4024 0.7077 0.8736 -179.0163 179.2918 -0.8189 -0.8273 179.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6236 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.31D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00176 0.00399 0.00477 0.00898 0.01175 0.01248 0.01341 0.01725 0.01835 0.02038 0.02126 0.02267 0.02462 0.03212 0.03742 0.04336 0.04412 0.04675 0.04794 0.05180 0.05503 0.05729 0.05967 0.06303 0.06848 0.07281 0.07822 0.08476 0.09210 0.11371 0.12871 0.13905 0.14403 0.15754 0.16003 0.16052 0.16100 0.16411 0.16637 0.18477 0.19520 0.21267 0.21893 0.22397 0.22929 0.24117 0.25001 0.26068 0.27587 0.28789 0.29582 0.31378 0.31904 0.32433 0.32528 0.32749 0.32957 0.33097 0.33199 0.33224 0.34176 0.34277 0.34738 0.34988 0.35384 0.36584 0.36919 0.39168 0.41133 0.41757 0.42799 0.43659 0.50957 0.51246 0.51316 0.54504 0.78377 RFO step: Lambda=-7.43310862D-08. 1 2 3 0.00093930 0.00000119 0.00000000 0.00000114 0.00000029 0.00000029 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 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 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 2.80140 2.80017 2.77314 1.87405 2.79787 1.86957 2.42039 2.79832 2.64543 2.64959 2.93191 2.94847 2.09159 2.92225 2.08107 2.08032 2.08061 2.88955 2.10043 2.09054 2.08308 2.59899 2.06803 2.60238 2.06830 2.78675 2.06714 2.78525 2.06719 1.85364 1.87836 1.90939 2.06508 2.14103 2.07153 1.90444 1.95654 1.91348 1.82610 1.94004 1.92208 1.84606 1.92566 1.93591 1.88825 1.98390 1.88364 1.95507 1.82223 1.82861 2.00427 1.86709 1.98015 1.84650 1.90970 1.91168 1.98046 1.89326 1.92024 1.87871 1.95262 1.85033 1.94495 1.93494 1.90031 2.13222 2.01432 2.13665 2.11894 2.03452 2.12973 2.12604 2.09492 2.06223 2.13703 2.08709 2.05907 2.15039 2.15255 1.98024 1.53404 -0.64527 -2.73127 0.58597 2.72557 -1.45137 3.07895 -1.18980 0.95048 -1.57541 0.56699 2.63620 1.49067 -2.71779 -0.50368 -1.53632 0.53841 2.75252 -3.06166 0.07700 -0.03003 3.10864 3.05498 -0.08805 0.02840 -3.11463 1.99838 -2.24660 -0.16025 -0.09834 1.93986 -2.25697 -2.17247 -0.13426 1.95209 -2.34908 1.84028 -0.29933 -0.28753 -2.38136 1.76222 1.79871 -0.29512 -2.43473 0.44869 -1.69896 2.42926 -1.61463 2.52091 0.36594 2.57678 0.42914 -1.72583 -3.11092 1.02515 -1.09447 -1.05339 3.08269 0.96307 1.07123 -1.07588 3.08769 0.01456 -3.12753 -3.12390 0.01720 -0.01162 3.12944 3.13149 -0.01064 -3.14037 0.00260 0.00172 -3.13850 3.13898 -0.00399 -0.00209 3.13813 0.00005 -0.00001 0.00009 0.00000 -0.00008 0.00000 0.00002 -0.00001 0.00000 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0.00061 0.00061 0.00050 0.00040 0.00053 0.00062 0.00086 0.00064 0.00073 0.00096 0.00054 0.00063 0.00086 -0.00029 -0.00021 -0.00006 0.00002 0.00009 0.00003 -0.00009 -0.00014 0.00034 0.00043 0.00026 0.00035 -0.00024 -0.00033 -0.00019 -0.00027 2.80152 2.80014 2.77336 1.87405 2.79776 1.86953 2.42038 2.79830 2.64544 2.64952 2.93184 2.94841 2.09156 2.92222 2.08106 2.08031 2.08056 2.88960 2.10043 2.09055 2.08312 2.59899 2.06803 2.60241 2.06830 2.78683 2.06716 2.78529 2.06721 1.85347 1.87822 1.90965 2.06503 2.14112 2.07154 1.90422 1.95654 1.91342 1.82614 1.94017 1.92220 1.84594 1.92567 1.93578 1.88830 1.98402 1.88372 1.95513 1.82213 1.82851 2.00443 1.86709 1.98010 1.84652 1.90964 1.91182 1.98065 1.89320 1.92002 1.87849 1.95284 1.85069 1.94461 1.93499 1.90028 2.13222 2.01429 2.13668 2.11894 2.03457 2.12967 2.12605 2.09495 2.06218 2.13704 2.08707 2.05907 2.15038 2.15260 1.98019 1.53367 -0.64581 -2.73167 0.58607 2.72587 -1.45129 3.07949 -1.18935 0.95104 -1.57945 0.56251 2.63203 1.49014 -2.71829 -0.50412 -1.53749 0.53727 2.75144 -3.06227 0.07618 -0.03001 3.10844 3.05571 -0.08715 0.02849 -3.11437 1.99758 -2.24741 -0.16103 -0.09904 1.93915 -2.25766 -2.17339 -0.13520 1.95118 -2.34849 1.84082 -0.29859 -0.28718 -2.38106 1.76272 1.79929 -0.29459 -2.43400 0.44947 -1.69828 2.42983 -1.61381 2.52162 0.36655 2.57739 0.42964 -1.72543 -3.11039 1.02578 -1.09361 -1.05275 3.08342 0.96403 1.07177 -1.07525 3.08855 0.01427 -3.12774 -3.12396 0.01721 -0.01154 3.12947 3.13140 -0.01078 -3.14003 0.00303 0.00198 -3.13816 3.13874 -0.00432 -0.00227 3.13786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.005347 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560960e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 8 9 6 23 10 26 15 8 11 12 7 9 16 8 17 18 19 10 20 21 22 13 24 14 25 15 27 15 28 1.4824 1.4818 1.4675 0.9917 1.4806 0.9893 1.2808 1.4808 1.3999 1.4021 1.5515 1.5603 1.1068 1.5464 1.1013 1.1009 1.101 1.5291 1.1115 1.1063 1.1023 1.3753 1.0944 1.3771 1.0945 1.4747 1.0939 1.4739 1.0939 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 10 8 8 11 2 2 2 7 7 9 6 6 6 8 8 17 1 1 1 5 5 7 1 1 1 6 6 10 3 3 3 9 9 21 5 5 13 5 5 14 11 11 15 12 12 15 4 4 13 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 23 26 11 12 12 7 9 16 9 16 16 8 17 18 17 18 18 5 7 19 7 19 19 6 10 20 10 20 20 9 21 22 21 22 22 13 24 24 14 25 25 15 27 27 15 28 28 13 14 14 106.2057 107.6223 109.3997 118.3205 122.6718 118.6897 109.1161 112.1016 109.6342 104.6281 111.1563 110.1273 105.7716 110.3321 110.9193 108.189 113.6691 107.9248 112.017 104.4063 104.7716 114.8361 106.9761 113.4543 105.7965 109.4175 109.5312 113.472 108.4756 110.0217 107.6422 111.8767 106.016 111.4375 110.8639 108.8798 122.167 115.412 122.4208 121.4063 116.5693 122.0243 121.8132 120.0299 118.1569 122.4425 119.5816 117.9758 123.2081 123.3322 113.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 23 23 23 26 26 26 11 11 11 12 12 12 8 8 12 12 8 8 11 11 2 2 2 9 9 9 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 6 6 6 20 20 20 5 5 24 24 5 5 25 25 11 11 27 27 12 12 28 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 9 9 9 6 6 6 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 7 19 6 10 20 7 9 16 9 21 22 1 7 19 1 7 19 13 24 13 24 14 25 14 25 8 17 18 8 17 18 8 17 18 1 10 20 1 10 20 1 10 20 1 5 19 1 5 19 1 5 19 3 21 22 3 21 22 3 21 22 15 27 15 27 15 28 15 28 4 14 4 14 4 13 4 87.894 -36.9711 -156.4904 33.5738 156.1637 -83.1571 176.4106 -68.1707 54.4586 -90.2646 32.486 151.0429 85.4089 -155.718 -28.8587 -88.0245 30.8487 157.708 -175.4202 4.4118 -1.7204 178.1117 175.0375 -5.0448 1.6273 -178.455 114.4988 -128.7208 -9.1814 -5.6344 111.146 -129.3147 -124.4731 -7.6927 111.8467 -134.5923 105.44 -17.1505 -16.4743 -136.442 100.9675 103.0584 -16.9093 -139.4998 25.7079 -97.3432 139.1861 -92.5112 144.4377 20.967 147.6388 24.5877 -98.883 -178.2428 58.7369 -62.7084 -60.3548 176.6249 55.1796 61.3771 -61.6432 176.9114 0.8342 -179.1944 -178.9861 0.9853 -0.6658 179.3034 179.421 -0.6097 -179.9297 0.1489 0.0984 -179.8229 179.8503 -0.2285 -0.1195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.382111 0.000000 3.632737 3.722429 0.000000 6.100833 6.644473 9.003826 0.000000 2.370716 3.661999 5.654662 4.089278 0.000000 2.415060 1.435219 3.052160 7.024390 3.374811 0.000000 2.393380 2.367132 4.405638 6.412499 2.531037 1.535893 0.000000 1.442252 3.285344 4.684323 5.570132 1.485158 2.451278 1.536707 0.000000 1.451594 2.436277 2.410437 6.774275 3.244383 1.552605 2.460792 2.383736 0.000000 2.369840 3.625730 1.430318 8.163067 4.605090 2.586658 3.585195 3.533221 1.535377 0.000000 3.249001 5.073942 6.785679 3.582891 1.414119 4.721156 3.764121 2.495002 4.406628 5.610116 0.000000 3.103997 3.158977 5.721488 3.586573 1.412310 3.446653 3.012379 2.530784 3.445095 4.954542 2.433322 0.000000 4.396886 5.859407 7.793514 2.367617 2.412599 5.763762 4.895295 3.747675 5.431361 6.700307 1.351585 2.803356 0.000000 4.287556 4.278206 6.869988 2.369320 2.409373 4.757636 4.334048 3.770937 4.670526 6.151480 2.798616 1.352510 2.472955 0.000000 4.924241 5.610470 7.925529 1.218315 2.871204 5.875063 5.225427 4.351911 5.637583 7.035143 2.473036 2.474073 1.475568 1.471792 0.000000 3.204202 2.082188 2.796805 8.124116 4.411631 1.108642 2.227159 3.320997 2.233968 2.638394 5.719526 4.542393 6.818654 5.849261 6.972827 0.000000 3.026740 3.206195 4.762800 7.301566 3.370400 2.195305 1.104584 2.188825 3.165583 3.932248 4.407319 4.044328 5.619984 5.335509 6.112610 2.396485 0.000000 3.281939 2.353626 5.229233 6.033700 2.621196 2.186183 1.111907 2.221877 3.292655 4.558097 3.852155 2.767152 4.787884 3.952765 4.915659 2.872697 1.763815 0.000000 2.023263 4.317526 5.315880 6.029029 2.135610 3.321377 2.238388 1.116804 3.204316 4.032832 2.568026 3.438315 3.917723 4.544743 4.836415 3.994806 2.393525 2.936029 0.000000 2.068086 2.449472 2.700868 6.318500 3.369908 2.213546 3.174076 2.982074 1.111129 2.211144 4.511005 3.182142 5.311970 4.220225 5.274224 2.991456 4.058799 3.758421 3.926485 0.000000 2.565707 4.512563 2.101311 8.210743 4.882009 3.536772 4.356190 3.937627 2.192901 1.104473 5.676864 5.314379 6.710513 6.400221 7.126760 3.721328 4.732684 5.345917 4.306728 2.598279 0.000000 2.741725 4.052494 2.007639 8.778074 4.952262 2.779703 3.543318 3.650784 2.210220 1.106746 5.916415 5.498854 7.123346 6.774012 7.603955 2.524205 3.566539 4.595369 3.917763 3.140509 1.798872 0.000000 4.018745 0.980606 3.423539 7.377807 4.572341 2.004898 3.233400 4.152662 2.815157 3.710016 5.974675 3.990605 6.726667 5.014581 6.396061 2.258695 3.954230 3.282961 5.168543 2.692040 4.625221 4.196523 0.000000 3.345318 5.670713 6.977327 4.507762 2.135350 5.060787 4.002543 2.631398 4.688167 5.680675 1.095031 3.400842 2.148359 3.891019 3.483639 5.949861 4.412671 4.275408 2.229114 4.989321 5.669786 5.828125 6.571375 0.000000 3.101372 2.130038 5.038107 4.516472 2.141911 2.718383 2.668485 2.697938 2.962860 4.490888 3.409281 1.101942 3.902900 2.154828 3.489772 3.774975 3.758535 2.390342 3.765434 2.646349 5.020733 5.064864 2.921724 4.268969 0.000000 3.980996 4.040545 0.980341 8.927336 5.917319 3.626625 5.008558 5.140317 2.769778 1.998474 7.008901 5.835881 7.898774 6.859910 7.919916 3.562820 5.510834 5.762894 5.845519 2.672209 2.289227 2.829257 3.654993 7.282687 5.162918 0.000000 5.247367 6.936326 8.721777 2.611227 3.412346 6.777959 5.849463 4.632478 6.383825 7.568510 2.138531 3.891058 1.088358 3.450754 2.183563 7.812451 6.485564 5.768193 4.608966 6.289126 7.485286 7.955281 7.806354 2.517489 4.991031 8.819211 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2.129933 2.726101 2.582356 2.706049 3.030638 4.495728 3.382649 1.094499 3.899219 2.166315 3.502731 3.800815 3.664516 2.234725 3.698072 2.584692 5.056243 5.131247 3.080112 4.238254 0.000000 4.160626 3.753031 0.989336 8.447906 5.747204 3.615972 5.056457 5.223256 2.858571 2.035666 6.757173 5.582300 7.530333 6.468602 7.473851 3.666939 5.640233 5.698115 6.107176 2.748910 2.289782 2.861774 3.106184 7.101547 5.013116 0.000000 5.218654 7.084946 8.406945 2.694487 3.415256 6.730086 5.906466 4.616336 6.149896 7.377543 2.143339 3.900019 1.093883 3.465592 2.212172 7.723686 6.574781 5.908941 4.573259 5.802836 7.260748 7.921250 7.802817 2.509641 4.992683 8.417783 0.000000 5.309179 4.563206 6.794600 2.692853 3.409479 5.183419 4.968776 4.667919 5.141639 6.511465 3.886320 2.140199 3.464570 1.093911 2.209448 6.265555 6.014171 4.481445 5.461511 4.350555 6.796795 7.319226 5.119463 4.977819 2.497662 6.666386 4.384962 0.000000 1.1989863 0.3144766 0.3030184 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6251 LenP2D= 21222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.37D-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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.224819800883 -742.584963244513 0.639856556369 -743.202367673754 -0.617404429240 -743.471165679182 -0.268798005428 -743.522565239696 -0.051399560515 -743.535070166897 -0.012504927201 -743.537273684316 -0.002203517418 -743.537527504115 -0.000253819799 -743.537549950347 -0.000022446232 -743.537609432736 -0.000059482389 -743.537608481484 0.000000951253 -743.537609993680 -0.000001512196 -743.537610059248 -0.000000065568 -743.537610161351 -0.000000102104 -743.537610168528 -0.000000007177 -743.537610168861 -0.000000000333 -743.537610168866 -0.000000000005 -743.537610168877 -0.000000000011 -743.537610169 18 7.407938012469e+02 -3.784512030251e+03 1.277623469407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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. 3.07653476e+00 -4.86219861e-01 -5.92965453e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001155911 0.005034805 -0.017572059 -0.006393456 -0.001745189 0.027129102 0.023258289 0.004495962 0.016616040 -0.079259256 0.024558436 0.029622562 -0.010039774 -0.004365960 -0.006816728 0.002884181 0.003047225 -0.001768180 0.000881601 -0.015410245 -0.002142082 -0.014110136 -0.001862338 -0.004894078 0.008994856 0.001843743 -0.013664000 -0.004102259 -0.003032195 -0.004380608 0.024759350 -0.007969511 0.000850708 0.023452055 -0.010606230 -0.010330031 -0.015594617 0.006211513 0.006961634 -0.016006398 0.005453411 0.004148603 0.066374236 -0.021801031 -0.026062635 -0.001633845 0.001534509 -0.005299813 0.000056821 0.003275303 -0.002757722 0.002764951 0.005535668 -0.004187238 -0.006291667 -0.000770709 0.011165624 0.006893314 -0.001195642 0.003698013 -0.004049364 -0.000883639 -0.002811638 -0.007485261 -0.000807617 -0.000987036 0.004413917 0.004444937 0.003810148 0.002113653 -0.000522998 0.000708340 -0.003319795 -0.001631814 -0.003313194 -0.000764896 0.006520682 0.002974414 -0.001505106 -0.000535121 -0.004631509 0.002552695 0.001184044 0.003933365 0.079259256 0.015011241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.554204599323 -743.554234655809 -0.000030056486 -743.554232915103 0.000001740706 -743.554235140893 -0.000002225790 -743.554288392434 -0.000053251541 -743.554288233834 0.000000158600 -743.554288430392 -0.000000196559 -743.554288729570 -0.000000299178 -743.554288775197 -0.000000045627 -743.554288775356 -0.000000000159 -743.554288775442 -0.000000000086 -743.554288775433 0.000000000009 -743.554288775455 -0.000000000022 -743.554288775 13 7.401644308840e+02 -3.771361465133e+03 1.271288012173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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. (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 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 -18.795485 -18.794046 -18.785079 -18.706648 -14.073190 -10.018728 -9.981365 -9.972786 -9.972404 -9.958994 -9.958974 -9.953522 -9.932989 -9.906443 -9.904877 -0.983082 -0.957086 -0.951264 -0.910955 -0.896677 -0.747053 -0.732569 -0.712506 -0.701978 -0.635516 -0.595556 -0.582275 -0.556522 -0.549516 -0.514468 -0.486935 -0.485431 -0.467353 -0.449341 -0.447103 -0.425951 -0.408965 -0.401734 -0.398829 -0.391521 -0.384499 -0.369175 -0.357728 -0.350254 -0.328990 -0.323390 -0.315841 -0.312394 -0.305381 -0.297966 -0.263396 -0.253172 -0.246867 -0.239861 -0.191198 -0.167907 -0.057781 -0.049166 -0.008781 0.026107 0.040719 0.059539 0.070544 0.075475 0.088248 0.092704 0.099877 0.102480 0.104694 0.110151 0.126091 0.128113 0.149610 0.153072 0.157608 0.168767 0.170575 0.176075 0.190234 0.193117 0.205466 0.213632 0.229406 0.238648 0.254687 0.267702 0.291422 0.295348 0.298034 0.307220 0.311947 0.315154 0.329131 0.333929 0.340681 0.344449 0.347413 0.357506 0.369235 0.373129 0.382374 0.386744 0.397030 0.410645 0.420435 0.426110 0.436963 0.451749 0.459963 0.476147 0.486564 0.503947 0.512773 0.554416 0.578033 0.587393 0.622996 0.626101 0.634231 0.634793 0.669045 0.703333 0.748552 0.771420 0.783313 0.797258 0.812237 0.819006 0.841567 0.846653 0.856215 0.876199 0.890615 0.906549 0.919135 0.933174 0.945347 0.964577 0.983500 0.994856 1.002350 1.018023 1.038662 1.049159 1.082880 1.091253 1.101466 1.108026 1.152628 1.174888 1.235297 1.269350 1.286178 1.339603 1.395974 1.466434 1.550865 1.597042 1.696387 1.721848 1.759342 22.319754 22.411159 22.496685 22.509649 22.535856 22.547701 22.600040 22.642398 22.669842 22.720212 31.476953 41.432878 41.491307 41.523891 41.596045 29.117166 29.119519 29.118282 29.118034 22.045144 15.959925 15.959760 15.957330 15.958402 15.956779 15.956383 15.955254 15.955150 15.953784 15.953642 2.248731 2.531343 2.574556 2.066869 2.546900 1.641923 1.728999 1.693347 1.701469 1.746927 1.534239 1.653279 1.596549 1.535930 1.400054 1.406283 1.447162 1.433679 1.409309 1.482882 1.493040 1.408640 1.396611 1.342016 1.316050 1.478545 1.613304 1.436906 1.492297 1.531708 1.919327 2.235999 1.755174 1.887191 2.042879 2.326721 1.260983 2.194817 2.241274 1.886688 2.357058 1.986998 1.395689 1.765524 1.541267 1.732700 1.583050 1.701871 1.634005 1.521533 1.726537 1.767787 1.616829 1.729370 1.635890 1.756821 1.669612 1.484410 1.422448 1.599789 1.311003 1.603207 1.668704 1.340041 1.618480 1.732469 1.625029 1.569442 1.800817 1.538271 1.550314 1.525079 1.620573 1.769951 1.712748 1.822546 2.014273 1.374070 1.701069 1.715774 1.665028 2.013261 2.119452 1.652425 2.464527 2.097181 1.946314 1.936678 2.307347 1.872453 1.699176 1.928894 2.047313 2.163255 2.341035 2.400394 2.076534 1.753921 2.160424 2.288110 2.605367 2.704778 2.380742 2.086210 2.395897 2.520777 2.410244 2.705250 2.422439 2.701126 2.603658 2.926438 2.771995 2.693284 2.792457 2.715836 2.820056 2.728685 2.918372 3.044110 2.882886 2.692917 2.909170 2.932434 2.869885 2.789442 2.932470 2.964383 2.921309 2.727527 2.750512 2.687257 2.819278 3.010522 2.800131 2.762134 2.976846 2.746927 3.109393 2.950988 3.193983 3.612737 4.675510 4.967295 5.183084 5.150780 57.405849 57.412897 57.401082 57.409756 57.399988 57.398734 57.386881 57.379477 57.399385 57.388241 80.073362 105.853375 105.848235 105.844545 105.843199 7.401644308840D+02 PT2810.800S 2018-03-27T15:42:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.238037 -0.463164 -0.430998 -0.242677 -0.131281 -0.137373 -0.532602 -0.079521 -0.028212 -0.429365 -0.088066 -0.094124 -0.376410 -0.395798 0.188663 0.262823 0.252163 0.287262 0.232554 0.243746 0.230436 0.222949 0.357275 0.230029 0.310662 0.348638 0.249702 0.250725 0.00000 -10.01873 -9.98136 -9.97279 -9.97240 -9.95899 -9.95897 -9.95352 -9.93299 -9.90644 -9.90488 -0.98308 -0.95709 -0.95126 -0.91096 -0.89668 -0.74705 -0.73257 -0.71251 -0.70198 -0.63552 -0.59556 -0.58228 -0.55652 -0.54952 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13246 0.85925 0.95098 0.92143 1.15314 1.12432 1.11382 0.33516 0.31698 0.34288 1.13235 0.85947 0.94399 0.91878 1.20412 1.22092 1.01517 0.42937 0.42885 0.30893 1.13237 0.85952 0.94597 0.91132 1.22478 1.08131 1.12532 0.47927 0.30267 0.38894 1.13253 0.85918 0.97299 0.86456 1.07314 1.00965 1.28200 0.28314 0.36206 0.44466 1.15918 0.83106 0.82927 0.69587 0.98219 1.11652 0.99299 0.09064 0.37026 0.04894 1.17447 0.81408 0.74633 0.54897 0.94540 0.87100 0.72167 0.21975 0.05365 0.00528 1.17424 0.81416 0.72468 0.65454 0.87552 0.89809 0.91460 0.12318 0.16709 0.19206 1.17452 0.81400 0.75456 0.55995 0.79344 0.79938 0.92158 0.02571 0.07599 0.16497 1.17448 0.81392 0.75046 0.53428 0.85349 0.89654 0.79640 0.02296 0.05589 0.10775 1.17441 0.81416 0.74248 0.66186 0.85683 0.93480 0.79444 0.13381 0.24681 0.07732 1.17440 0.81418 0.76691 0.42393 0.87183 0.81817 0.90068 0.00438 0.22072 0.09669 1.17439 0.81413 0.76610 0.46495 0.97792 0.79753 0.81896 0.08779 0.19301 0.03300 1.17437 0.81405 0.74955 0.57029 0.91371 0.79277 0.91348 0.10819 0.21366 0.10328 1.17437 0.81403 0.74902 0.57608 0.88952 0.79685 0.93408 0.01191 0.23376 0.19591 1.17455 0.81407 0.78657 0.29405 0.86074 0.74718 0.89681 0.05817 0.16431 0.00261 0.51715 0.23522 0.51279 0.22830 0.50679 0.21593 0.51883 0.24087 0.51300 0.25401 0.51340 0.25373 0.51415 0.25382 0.48148 0.16324 0.51484 0.25020 0.50778 0.17986 0.48750 0.15747 0.50891 0.24277 0.50941 0.24033 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.250422 -0.461950 -0.451462 -0.283903 -0.116921 -0.100599 -0.538137 -0.084077 -0.006178 -0.436902 -0.091903 -0.127801 -0.353357 -0.375543 0.200930 0.247633 0.258913 0.277276 0.240304 0.232991 0.232875 0.232028 0.355280 0.234956 0.312363 0.355033 0.248315 0.250259 0.00000 2.87586641e+00 -5.11053193e-01 -9.01300836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3097 -1.2990 -2.2909 7.7697 -118.0908 -79.8490 -87.0786 11.0453 9.7653 4.5339 -23.0847 15.1572 7.9275 11.0453 9.7653 4.5339 108.2549 32.3890 1.9088 31.0283 -23.8299 -47.5841 -8.7058 8.8547 -4.8674 12.6146 -4533.8564 -493.1380 -653.4378 88.1263 267.8950 30.2987 -8.8886 96.3288 11.9354 -664.2426 -680.6802 -200.9410 -23.1992 28.8143 22.0686 0 -743.5542888 2.451E-9 3.141E-5 -17.1628792,11.2689747,5.8939045,8.2118956,7.2602732,3.370851 C01 [X(C10H13N1O4)] 2.8758664 -0.5110532 -0.9013008 @ 0.000054499 0.000021933 -0.000048535 -0.000050126 0.000011656 0.000092045 -0.000063522 -0.000032251 -0.000066007 -0.000015610 0.000009614 0.000005890 0.000008686 0.000040485 0.000034065 0.000000865 0.000006900 -0.000109163 0.000005968 -0.000028804 -0.000003723 -0.000038282 -0.000037518 0.000054472 -0.000037498 -0.000052817 -0.000009442 0.000100145 0.000040478 0.000057581 -0.000004624 -0.000022501 0.000004756 0.000030044 -0.000041625 -0.000044232 0.000019334 -0.000009003 -0.000015942 0.000001155 0.000017607 0.000009929 -0.000016537 0.000007641 0.000027167 -0.000003574 0.000007351 0.000005104 -0.000001397 0.000001014 0.000017440 0.000011569 0.000021198 0.000020528 -0.000001294 0.000001190 0.000025433 0.000012261 0.000010450 0.000005910 -0.000035278 -0.000015520 -0.000026920 -0.000008094 -0.000007500 -0.000026108 0.000013019 0.000004756 -0.000013174 0.000001996 -0.000007463 0.000008962 0.000000568 0.000023909 0.000006485 0.000016511 0.000008598 -0.000023616 -0.000009910 0.000001321 0.000002197 0.000009126 0.000018902 0.000008896 198.11129999999991 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000286491 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20872.inp" -scrdir="/scratch/" chk=000286491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286491 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000294 0.000066 0.039579 0.014606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.388159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1016.3546739711 176 412 176 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 28 28 28 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 0 198.11129999999991 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596225 0.000000 3.740113 3.337278 0.000000 6.292338 6.846090 8.616133 0.000000 2.456886 3.822213 5.500633 4.179648 0.000000 2.426696 1.467485 2.966061 7.057175 3.355088 0.000000 2.393663 2.460062 4.430810 6.523074 2.551027 1.551501 0.000000 1.482436 3.444236 4.758543 5.656455 1.480807 2.470366 1.546389 0.000000 1.481786 2.512152 2.429493 6.665149 3.126286 1.560263 2.462574 2.370532 0.000000 2.457703 3.498209 1.480567 7.988109 4.576604 2.583222 3.719116 3.693270 1.529085 0.000000 3.229534 5.208399 6.584232 3.665509 1.399903 4.673833 3.801304 2.473737 4.209835 5.517227 0.000000 3.312589 3.316290 5.467767 3.672722 1.402105 3.424632 2.975648 2.529884 3.388893 4.883101 2.410433 0.000000 4.435307 6.013222 7.498922 2.425717 2.429256 5.732751 4.957012 3.757026 5.236519 6.546540 1.375325 2.806214 0.000000 4.494228 4.431144 6.514694 2.426415 2.423782 4.742697 4.339053 3.791524 4.583730 6.006823 2.792479 1.377119 2.465285 0.000000 5.057518 5.767883 7.550350 1.280815 2.898855 5.854289 5.272614 4.375907 5.483664 6.850166 2.490888 2.499304 1.474685 1.473892 0.000000 3.046186 2.114261 2.811484 8.158711 4.356180 1.106820 2.207205 3.262216 2.201810 2.600265 5.625960 4.521433 6.757270 5.846156 6.947117 0.000000 2.896681 3.257463 4.881835 7.442676 3.390982 2.192546 1.101254 2.160381 3.144948 4.112752 4.465382 4.007744 5.711084 5.351100 6.184039 2.337718 0.000000 3.328663 2.458904 5.143431 6.201938 2.678067 2.199708 1.100855 2.229357 3.282183 4.626610 3.949260 2.730358 4.917563 3.979148 5.017991 2.899535 1.780695 0.000000 2.059645 4.451534 5.587165 6.066334 2.087359 3.364907 2.226851 1.101010 3.267164 4.384667 2.537232 3.369147 3.903155 4.498431 4.811269 3.958699 2.358506 2.870440 0.000000 2.128936 2.509027 2.689137 5.957179 3.025110 2.183805 3.045827 2.812158 1.111497 2.176537 4.072765 2.917206 4.855856 3.909277 4.866072 3.019436 3.940787 3.597129 3.821287 0.000000 2.721274 4.415051 2.153254 7.989505 4.873786 3.546576 4.515833 4.143420 2.190530 1.106267 5.588688 5.260313 6.534678 6.246932 6.912992 3.680689 4.940939 5.438285 4.742267 2.546341 0.000000 2.742765 3.959968 2.075518 8.757698 5.042325 2.809487 3.780938 3.896416 2.180327 1.102321 5.965520 5.527456 7.123622 6.750704 7.565656 2.448787 3.869745 4.782387 4.385718 3.098403 1.796701 0.000000 4.070092 0.991704 2.766050 7.463780 4.619741 2.004533 3.314713 4.214165 2.740787 3.333699 5.970773 4.075184 6.739566 5.090868 6.438453 2.326491 4.021922 3.433865 5.230696 2.658024 4.246446 3.861216 0.000000 3.214115 5.791860 6.850833 4.586360 2.114750 5.006937 4.047368 2.592717 4.472672 5.622396 1.094354 3.374179 2.168639 3.884438 3.499016 5.827897 4.482545 4.383246 2.218913 4.556941 5.624503 5.912201 6.544534 0.000000 3.380025 2.303670 4.845669 4.586394 2.129934 2.726101 2.582356 2.706050 3.030638 4.495728 3.382650 1.094499 3.899219 2.166314 3.502731 3.800815 3.664516 2.234725 3.698073 2.584692 5.056244 5.131247 3.080111 4.238255 0.000000 4.160626 3.753031 0.989337 8.447907 5.747204 3.615973 5.056457 5.223257 2.858571 2.035666 6.757173 5.582300 7.530333 6.468602 7.473852 3.666939 5.640233 5.698115 6.107177 2.748911 2.289782 2.861774 3.106185 7.101548 5.013117 0.000000 5.218655 7.084947 8.406945 2.694487 3.415256 6.730085 5.906466 4.616335 6.149896 7.377544 2.143339 3.900019 1.093883 3.465592 2.212173 7.723686 6.574781 5.908941 4.573259 5.802836 7.260748 7.921250 7.802817 2.509641 4.992684 8.417784 0.000000 5.309179 4.563207 6.794600 2.692853 3.409478 5.183419 4.968776 4.667919 5.141639 6.511465 3.886321 2.140199 3.464570 1.093911 2.209448 6.265556 6.014171 4.481445 5.461511 4.350555 6.796795 7.319226 5.119463 4.977819 2.497662 6.666387 4.384962 0.000000 C10H13NO4 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 0 198.11129999999991 AuxInfo=1/0/N:13,14,11,12,7,10,15,6,9,8,5,3,4,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,13.1/rA:28OOOO1NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2;s6;s1s5s7;s1s6;s3s9;s5;s5;s11;s12;s4s13s14;s6;s7;s7;s8;s9;s10;s10;s2;s11;s12;s3;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1989861 0.3144766 0.3030184 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= 6786 NPrTT= 34807 LenC2= 6251 LenP2D= 21222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.37D-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= 171 171 171 171 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.247099132415 -743.212427351184 0.034671781232 -743.204316709971 0.008110641213 -743.138233832534 0.066082877438 -743.540307055582 -0.402073223048 -743.544519274820 -0.004212219238 -743.552582585364 -0.008063310544 -743.553986291904 -0.001403706540 -743.554178116437 -0.000191824533 -743.554188330485 -0.000010214048 -743.554255838173 -0.000067507688 -743.554253526760 0.000002311412 -743.554256409422 -0.000002882662 -743.554256420712 -0.000000011290 -743.554256498303 -0.000000077591 -743.554256501994 -0.000000003691 -743.554256502468 -0.000000000474 -743.554256502501 -0.000000000033 -743.554256502519 -0.000000000018 -743.554256503 19 7.401645900573e+02 -3.771361670570e+03 1.271288150039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094531. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 3.77D+02 1.58D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 2.22D+02 2.70D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 1.35D+00 1.41D-01. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 8.31D-04 2.44D-03. 60 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.04D-07 3.72D-05. 5 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 2.12D-11 4.64D-07. 1 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 2.35D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.256 -10.430 119.657 13.806 -3.051 88.967 321.960 -56.623 234.304 52.155 -12.797 146.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.400S 2018-03-27T15:48:24.000+02:00 -18.79546 -18.79404 -18.78508 -18.70665 -14.07320 -10.01872 -9.98136 -9.97278 -9.97240 -9.95899 -9.95898 -9.95352 -9.93298 -9.90644 -9.90487 -0.98307 -0.95708 -0.95126 -0.91096 -0.89668 -0.74705 -0.73257 -0.71251 -0.70198 -0.63551 -0.59556 -0.58227 -0.55652 -0.54951 -0.51447 -0.48694 -0.48543 -0.46735 -0.44934 -0.44710 -0.42595 -0.40896 -0.40173 -0.39883 -0.39152 -0.38450 -0.36918 -0.35773 -0.35025 -0.32899 -0.32339 -0.31584 -0.31239 -0.30538 -0.29797 -0.26339 -0.25317 -0.24686 -0.23986 -0.19119 -0.16791 -0.05778 -0.04917 -0.00878 0.02610 0.04073 0.05954 0.07055 0.07548 0.08825 0.09270 0.09988 0.10247 0.10470 0.11015 0.12609 0.12811 0.14961 0.15308 0.15761 0.16876 0.17057 0.17608 0.19023 0.19311 0.20548 0.21364 0.22940 0.23866 0.25468 0.26766 0.29138 0.29536 0.29805 0.30723 0.31197 0.31515 0.32913 0.33392 0.34069 0.34444 0.34741 0.35750 0.36930 0.37315 0.38237 0.38674 0.39704 0.41065 0.42045 0.42610 0.43696 0.45175 0.45995 0.47614 0.48655 0.50394 0.51277 0.55444 0.57803 0.58740 0.62299 0.62604 0.63416 0.63479 0.66905 0.70333 0.74856 0.77143 0.78332 0.79726 0.81225 0.81902 0.84157 0.84667 0.85621 0.87620 0.89061 0.90655 0.91914 0.93319 0.94535 0.96457 0.98350 0.99484 1.00237 1.01805 1.03861 1.04916 1.08291 1.09127 1.10146 1.10805 1.15262 1.17488 1.23531 1.26937 1.28620 1.33960 1.39597 1.46643 1.55085 1.59704 1.69638 1.72185 1.75935 22.31975 22.41116 22.49668 22.50966 22.53586 22.54770 22.60005 22.64241 22.66984 22.72021 31.47694 41.43288 41.49131 41.52391 41.59604 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.250428 -0.461910 -0.451474 -0.283921 -0.116914 -0.100823 -0.538091 -0.083852 -0.006151 -0.436837 -0.092022 -0.127788 -0.353338 -0.375539 0.200935 0.247703 0.258878 0.277252 0.240276 0.232995 0.232853 0.231998 0.355275 0.234997 0.312352 0.355036 0.248297 0.250241 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 O O O O N C C C C C C C C C C -0.250428 -0.106635 -0.096438 -0.283921 -0.116914 0.146881 -0.001961 0.156424 0.226845 0.028014 0.142975 0.184565 -0.105041 -0.125299 0.200935 0.00000 2.88650372e+00 -9.62998332e-01 2.91362078e-01 1.69255889e+02 -1.04298663e+01 1.19657002e+02 1.38064313e+01 -3.05111068e+00 8.89666235e+01 -18.0316 -8.1100 -3.9132 -0.0004 -0.0002 0.0007 33.4299 57.2353 74.4115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3435 57.2182 74.4074 81.7758 101.1296 155.5504 208.0059 217.1413 223.9969 287.5141 332.9394 362.3510 381.9752 416.5399 432.5824 445.9033 447.6284 477.8826 505.4693 549.6475 617.3613 634.6922 698.6898 715.5975 764.4506 801.5780 805.9992 827.1235 855.1067 875.3742 903.7752 946.9731 949.3345 963.6323 973.7603 986.8916 990.8438 1021.6232 1035.2022 1043.8504 1090.8074 1130.5317 1136.0766 1153.6288 1193.4547 1213.7088 1214.9795 1247.9289 1255.1886 1270.0170 1294.9159 1303.8672 1313.0116 1315.2740 1340.8281 1371.8118 1382.0123 1398.2311 1406.4628 1446.9661 1474.2122 1475.6166 1555.4577 1556.1927 1654.8196 2964.1133 3007.3798 3011.8890 3051.0325 3083.2702 3093.7392 3115.6182 3141.7328 3149.5627 3174.7341 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