Gaussian 09 GINC-KIMIK2025 CBGUSER 000239309 EM64L-G09RevD.01 5-Feb-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 243.04779999999988 0 1 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12482.inp" -scrdir="/scratch/" chk=000239309.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 000239309 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 13 15 5 8 9 5 7 6 10 16 11 12 17 18 19 20 21 22 23 24 25 13 26 14 27 15 15 28 29 30 1.7186 1.7144 1.4215 1.4868 1.4856 1.2994 1.4101 1.5118 1.4902 1.3328 1.412 1.4143 1.1016 1.1043 1.1031 1.102 1.1016 1.1065 1.0973 1.1045 1.0994 1.3926 1.0899 1.392 1.0892 1.3988 1.4002 1.0915 1.0804 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 3 3 4 5 5 10 4 4 11 3 3 3 17 17 18 3 3 3 20 20 21 6 6 6 23 23 24 7 7 13 7 7 14 1 1 11 12 12 15 2 2 13 6 6 29 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 7 4 6 6 10 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 11 15 15 15 28 28 13 14 14 29 30 30 117.4682 117.9567 113.2457 130.1353 129.0697 116.0758 114.5444 114.1006 120.6704 125.2053 120.4287 119.1016 120.0627 113.3799 110.1327 109.4525 108.3764 108.5395 106.7312 113.5134 110.8712 109.1101 107.9072 108.5876 106.5977 112.6918 109.9652 112.1165 107.1739 107.8341 106.7646 118.9004 120.2911 120.7949 120.0979 119.5226 120.3631 119.2702 119.691 121.0375 119.7703 120.4313 119.7984 120.2069 119.6645 120.1284 123.2217 123.7719 112.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 5 5 3 3 4 4 5 5 5 16 16 16 5 5 10 10 4 4 12 12 4 4 11 11 7 7 26 26 7 7 27 27 1 1 11 11 12 12 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 7 7 6 6 6 6 10 10 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 6 4 6 17 18 19 17 18 19 20 21 22 20 21 22 3 6 11 12 10 16 10 16 23 24 25 23 24 25 29 30 29 30 13 26 13 26 14 27 14 27 1 15 1 15 15 28 15 28 2 14 2 14 2 13 2 13 -164.0115 22.7961 -22.7966 164.0109 69.0521 -52.5689 -169.6117 -73.9212 164.4578 47.415 -47.786 -169.4382 73.4552 94.9931 -26.6591 -143.7657 4.8275 178.1058 -81.4282 105.8894 88.0777 -93.603 -86.1158 92.2036 -171.3335 69.167 -49.4461 10.4357 -109.0638 132.3231 -178.4169 -0.0132 -0.2946 178.1091 -172.4757 6.1926 0.1363 178.8046 172.5699 -5.961 -0.1398 -178.6708 -179.95 -0.3701 1.3886 -179.0315 0.3704 -179.5654 178.8889 -1.0469 0.0579 -179.8153 -179.5202 0.6066 179.5253 -0.6008 -0.5385 179.3354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 180 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7745 LenP2D= 24940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00321 0.00651 0.00704 0.00870 0.01113 0.01535 0.01936 0.02034 0.02046 0.02070 0.02098 0.02124 0.02138 0.02144 0.02160 0.02199 0.02994 0.03175 0.03888 0.05434 0.07011 0.07144 0.07232 0.07382 0.07477 0.07527 0.14708 0.15574 0.15727 0.15942 0.15992 0.16000 0.16014 0.16024 0.16061 0.16082 0.16168 0.16239 0.16409 0.17179 0.20665 0.21670 0.23317 0.23723 0.24180 0.24589 0.24731 0.25012 0.25480 0.25774 0.26581 0.27077 0.29843 0.31437 0.33052 0.33195 0.33240 0.33379 0.33496 0.33520 0.33553 0.33771 0.33786 0.33974 0.34056 0.34384 0.34678 0.34907 0.35008 0.35954 0.36345 0.37264 0.40815 0.41691 0.42662 0.44457 0.45706 0.46480 0.47815 0.49967 0.53709 0.59446 0.79606 RFO step: Lambda=-6.63186794D-07. 1 2 3 0.00230635 0.00000292 0.00000000 0.00000305 0.00000241 0.00000241 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 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 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 3.43924 3.42772 2.65457 2.78968 2.78333 2.49908 2.65198 2.85527 2.86093 2.57397 2.70156 2.69480 2.09323 2.07631 2.09611 2.07984 2.09078 2.09495 2.08427 2.08624 2.09196 2.65705 2.06768 2.65806 2.06678 2.66508 2.66946 2.06764 2.07057 2.07023 2.15550 2.12405 1.99525 2.23550 2.20191 2.05889 2.01829 2.02406 2.11091 2.14610 2.13371 2.08065 2.06244 1.94433 1.92987 1.91341 1.89340 1.88523 1.89641 1.92327 1.89390 1.97134 1.89533 1.88649 1.89200 1.94624 1.91068 1.93762 1.91303 1.89631 1.85778 2.10041 2.09661 2.08568 2.10927 2.07075 2.10314 2.06075 2.11114 2.11129 2.10243 2.10189 2.07883 2.12538 2.07756 2.08021 2.11448 2.12718 2.04104 2.61543 -0.62792 -0.37944 2.66039 2.14022 0.03329 -2.05723 -1.13829 3.03796 0.94744 -0.41220 -2.48532 1.69961 2.86358 0.79046 -1.30780 -0.36734 2.87394 -0.78538 2.47971 2.58830 -0.62112 -0.64439 2.42937 3.04137 0.92141 -1.12456 -0.03088 -2.15083 2.08638 -3.08883 0.01857 -0.01993 3.08747 -3.02777 0.08005 -0.00844 3.09938 3.04746 -0.08682 0.02432 -3.10997 3.13238 -0.01218 0.02435 -3.12021 -0.01978 3.13173 3.11436 -0.01731 0.00473 -3.12755 -3.13381 0.01709 -3.13368 -0.00114 -0.00187 3.13067 -0.00005 -0.00007 -0.00012 0.00002 -0.00019 -0.00007 0.00000 0.00001 0.00004 -0.00009 0.00009 0.00003 0.00003 -0.00002 0.00002 0.00003 0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 -0.00004 -0.00006 0.00010 -0.00002 -0.00006 0.00007 0.00025 -0.00018 -0.00007 0.00001 0.00009 0.00004 -0.00008 -0.00004 -0.00002 0.00011 0.00007 -0.00001 -0.00009 -0.00006 -0.00003 0.00005 -0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00005 0.00002 0.00005 0.00000 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 -0.00006 0.00001 0.00006 0.00003 -0.00014 -0.00006 0.00006 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00040 0.00029 -0.00001 0.00024 0.00019 -0.00033 0.00016 -0.00001 -0.00007 0.00008 0.00014 -0.00012 -0.00003 -0.00017 0.00005 0.00010 -0.00005 -0.00002 0.00009 0.00011 -0.00004 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00003 -0.00004 -0.00001 0.00003 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00033 0.00061 0.00109 0.00137 0.00190 0.00205 0.00184 0.00124 0.00138 0.00117 -0.00097 -0.00098 -0.00089 -0.00023 -0.00024 -0.00015 0.00040 0.00015 -0.00124 -0.00113 -0.00223 -0.00218 -0.00197 -0.00192 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00006 0.00019 0.00021 0.00023 0.00026 0.00001 -0.00001 -0.00011 -0.00013 0.00008 -0.00003 0.00018 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00013 -0.00012 -0.00001 0.00000 -0.00004 0.00007 -0.00004 0.00007 0.00011 0.00000 0.00010 0.00000 -0.00014 -0.00028 -0.00026 -0.00006 -0.00054 -0.00002 -0.00017 -0.00002 0.00007 -0.00012 0.00020 0.00014 0.00011 -0.00011 0.00007 0.00008 0.00001 0.00016 -0.00001 0.00006 0.00002 -0.00007 -0.00003 -0.00004 0.00002 0.00001 0.00008 -0.00005 -0.00006 -0.00002 0.00060 -0.00033 -0.00018 0.00003 -0.00038 0.00026 0.00013 -0.00023 0.00002 0.00018 0.00092 -0.00068 -0.00032 0.00009 0.00034 0.00025 -0.00051 -0.00029 0.00010 0.00039 0.00044 -0.00003 -0.00035 -0.00039 -0.00007 0.00027 -0.00011 0.00017 -0.00028 -0.00004 -0.00003 0.00005 -0.00005 -0.00002 0.00032 -0.00046 0.00014 -0.00017 0.00002 0.00015 -0.00015 0.00000 0.00015 0.00010 -0.00004 -0.00006 0.00009 -0.00008 -0.00001 0.00207 0.00222 0.00129 0.00144 -0.00019 0.00017 -0.00033 0.00052 0.00088 0.00038 0.00121 0.00115 0.00096 0.00044 0.00038 0.00019 -0.00221 -0.00237 0.00253 0.00336 0.00036 -0.00006 0.00046 0.00005 -0.00021 0.00004 0.00004 0.00022 0.00047 0.00047 0.00014 0.00021 -0.00032 -0.00025 0.00042 -0.00037 -0.00043 -0.00122 -0.00022 -0.00022 0.00048 0.00048 0.00003 0.00003 0.00081 0.00082 -0.00014 -0.00006 -0.00014 -0.00007 0.00014 0.00033 0.00013 0.00032 -0.00009 -0.00027 -0.00016 -0.00034 -0.00023 -0.00035 -0.00025 0.00000 -0.00051 -0.00016 -0.00023 0.00005 0.00009 -0.00016 0.00023 0.00015 0.00010 -0.00008 0.00007 0.00010 0.00003 0.00011 -0.00002 0.00007 0.00004 -0.00007 -0.00002 -0.00004 0.00001 0.00002 0.00007 -0.00004 -0.00004 -0.00003 0.00021 -0.00002 -0.00018 0.00027 -0.00019 -0.00007 0.00029 -0.00024 -0.00004 0.00025 0.00106 -0.00080 -0.00035 -0.00008 0.00039 0.00036 -0.00056 -0.00031 0.00019 0.00049 0.00039 -0.00006 -0.00037 -0.00037 -0.00010 0.00026 -0.00006 0.00015 -0.00032 -0.00005 0.00000 0.00009 -0.00006 -0.00005 0.00031 -0.00044 0.00014 -0.00014 0.00003 0.00011 -0.00012 0.00000 0.00012 0.00009 -0.00004 -0.00006 0.00009 -0.00009 0.00001 0.00240 0.00284 0.00238 0.00282 0.00172 0.00223 0.00152 0.00175 0.00225 0.00155 0.00025 0.00018 0.00008 0.00020 0.00013 0.00003 -0.00181 -0.00222 0.00129 0.00223 -0.00187 -0.00224 -0.00151 -0.00188 -0.00019 0.00007 0.00002 0.00020 0.00046 0.00041 0.00033 0.00043 -0.00009 0.00001 0.00042 -0.00038 -0.00054 -0.00134 -0.00014 -0.00025 0.00066 0.00055 0.00001 0.00002 0.00081 0.00082 -0.00027 -0.00018 -0.00015 -0.00007 0.00010 0.00040 0.00009 0.00039 0.00002 -0.00027 -0.00006 -0.00035 3.43900 3.42737 2.65432 2.78968 2.78282 2.49892 2.65174 2.85532 2.86103 2.57381 2.70179 2.69495 2.09333 2.07623 2.09618 2.07994 2.09080 2.09506 2.08425 2.08631 2.09199 2.65698 2.06766 2.65802 2.06680 2.66510 2.66954 2.06759 2.07053 2.07020 2.15570 2.12403 1.99507 2.23577 2.20172 2.05882 2.01858 2.02382 2.11087 2.14635 2.13476 2.07985 2.06209 1.94425 1.93026 1.91377 1.89283 1.88493 1.89660 1.92376 1.89430 1.97128 1.89496 1.88612 1.89190 1.94650 1.91063 1.93777 1.91271 1.89626 1.85777 2.10050 2.09655 2.08563 2.10958 2.07031 2.10327 2.06061 2.11116 2.11140 2.10231 2.10188 2.07895 2.12547 2.07752 2.08015 2.11458 2.12709 2.04105 2.61783 -0.62509 -0.37706 2.66321 2.14194 0.03552 -2.05571 -1.13654 3.04021 0.94899 -0.41195 -2.48514 1.69969 2.86378 0.79059 -1.30777 -0.36915 2.87172 -0.78409 2.48194 2.58643 -0.62337 -0.64590 2.42749 3.04118 0.92149 -1.12453 -0.03068 -2.15037 2.08680 -3.08850 0.01900 -0.02002 3.08748 -3.02735 0.07967 -0.00898 3.09804 3.04733 -0.08707 0.02498 -3.10942 3.13239 -0.01216 0.02516 -3.11939 -0.02005 3.13154 3.11421 -0.01738 0.00483 -3.12716 -3.13372 0.01748 -3.13366 -0.00140 -0.00193 3.13032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000048 0.009914 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.516784e-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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 13 15 5 8 9 5 7 6 10 16 11 12 17 18 19 20 21 22 23 24 25 13 26 14 27 15 15 28 29 30 1.82 1.8139 1.4047 1.4762 1.4729 1.3225 1.4034 1.5109 1.5139 1.3621 1.4296 1.426 1.1077 1.0987 1.1092 1.1006 1.1064 1.1086 1.1029 1.104 1.107 1.4061 1.0942 1.4066 1.0937 1.4103 1.4126 1.0941 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 8 5 3 3 4 5 5 10 4 4 11 3 3 3 17 17 18 3 3 3 20 20 21 6 6 6 23 23 24 7 7 13 7 7 14 1 1 11 12 12 15 2 2 13 6 6 29 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 7 4 6 6 10 16 16 11 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 26 14 27 27 11 15 15 15 28 28 13 14 14 29 30 30 123.5008 121.6994 114.3197 128.0849 126.1602 117.9657 115.6395 115.97 120.9463 122.9625 122.2523 119.2125 118.1693 111.4019 110.5733 109.6303 108.4836 108.0157 108.6562 110.1953 108.5128 112.9494 108.5945 108.0882 108.4036 111.5111 109.474 111.0176 109.6083 108.6506 106.4428 120.3444 120.127 119.5006 120.8525 118.6454 120.5008 118.0723 120.9593 120.9682 120.4601 120.4292 119.1083 121.7752 119.0353 119.1874 121.151 121.8784 116.9433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 5 5 3 3 4 4 5 5 5 16 16 16 5 5 10 10 4 4 12 12 4 4 11 11 7 7 26 26 7 7 27 27 1 1 11 11 12 12 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 7 7 6 6 6 6 10 10 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 6 4 6 17 18 19 17 18 19 20 21 22 20 21 22 3 6 11 12 10 16 10 16 23 24 25 23 24 25 29 30 29 30 13 26 13 26 14 27 14 27 1 15 1 15 15 28 15 28 2 14 2 14 2 13 2 149.8531 -35.9773 -21.7405 152.4291 122.6258 1.9074 -117.8707 -65.2194 174.0622 54.2842 -23.6172 -142.3982 97.3807 164.0708 45.2898 -74.9312 -21.0469 164.6647 -44.9987 142.0769 148.2989 -35.5878 -36.9207 139.1925 174.2575 52.7931 -64.4324 -1.7693 -123.2337 119.5408 -176.9769 1.0643 -1.142 176.8991 -173.4785 4.5866 -0.4835 177.5816 174.6068 -4.9744 1.3933 -178.1879 179.4722 -0.6979 1.395 -178.7751 -1.1335 179.4348 178.44 -0.9917 0.2709 -179.1957 -179.5541 0.9794 -179.5464 -0.0651 -0.1073 -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 = -0.0001|-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 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 0 243.04779999999988 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112672 0.000000 5.984377 7.080954 0.000000 5.134969 5.914372 2.457102 0.000000 5.910420 6.893666 1.421484 1.299399 0.000000 7.181816 8.257987 2.489085 2.367735 1.511837 0.000000 3.997596 4.510803 3.105694 1.410062 2.457398 3.749882 0.000000 7.405919 8.474268 1.486842 3.725573 2.486175 2.822139 4.535508 0.000000 5.361700 6.135132 1.485636 2.987376 2.491541 3.838553 2.954817 2.482219 0.000000 7.314313 8.865415 3.301550 3.178998 2.519211 1.490234 4.477407 3.604359 4.708205 0.000000 2.689482 4.003864 3.658844 2.449216 3.299483 4.585753 1.411973 5.144315 3.365364 4.953383 0.000000 4.512089 3.990122 4.026378 2.434832 3.435613 4.654270 1.414310 5.325166 3.581268 5.611817 2.448406 0.000000 1.718640 2.703485 4.847027 3.706584 4.611568 5.941732 2.415258 6.315962 4.225440 6.341672 1.392571 2.793486 0.000000 4.003928 2.697316 5.134475 3.706819 4.716524 6.000091 2.431533 6.468175 4.405911 6.868608 2.819735 1.391970 2.425586 0.000000 2.700384 1.714352 5.475072 4.200680 5.193227 6.544363 2.796462 6.897290 4.678186 7.179793 2.429969 2.415271 1.398837 1.400178 0.000000 8.270829 8.998370 3.325834 3.205679 2.473403 1.332811 4.548947 3.278847 4.554142 2.507449 5.605675 5.144369 6.895750 6.535118 7.298422 0.000000 8.065868 8.775915 2.173492 4.050977 2.890639 3.096122 4.870956 1.101577 2.902217 4.164801 5.704133 5.408084 6.823366 6.585531 7.210901 3.103816 0.000000 7.904850 9.205336 2.135491 4.023075 2.727551 2.504869 5.048276 1.104256 3.418148 2.950875 5.610328 5.972753 6.883911 7.184469 7.579568 2.986974 1.788807 0.000000 7.573582 8.749757 2.126043 4.564794 3.398964 3.864736 5.173060 1.103137 2.641967 4.460638 5.584045 5.963949 6.647904 6.972174 7.271647 4.370644 1.789732 1.771343 0.000000 5.575686 5.769088 2.174398 2.992018 2.758552 4.110749 2.791015 3.072236 1.102043 5.212924 3.516685 2.973420 4.218986 3.791964 4.338502 4.590637 3.124012 4.056025 3.386180 0.000000 5.997984 6.788470 2.141681 4.064312 3.413444 4.597415 4.033291 2.547210 1.101613 5.408942 4.311290 4.574538 5.041417 5.273058 5.476739 5.233425 2.939101 3.560190 2.252445 1.781745 0.000000 4.309165 5.379314 2.123160 3.028097 2.871171 4.312322 2.629531 3.345364 1.106501 4.952229 2.586220 3.415423 3.333847 4.014614 3.974673 5.223057 3.931439 4.131360 3.426051 1.793385 1.770388 0.000000 8.384626 9.927756 4.197787 4.170512 3.478124 2.164865 5.513780 4.197245 5.654587 1.097335 6.037672 6.579554 7.422695 7.870088 8.237676 2.689816 4.639734 3.350712 5.039806 6.135931 6.279103 5.984206 0.000000 6.843593 8.456825 3.859526 3.054729 2.852543 2.136533 4.240921 4.473134 5.113976 1.104509 4.593496 5.406146 5.935532 6.584122 6.809553 3.154260 5.049021 3.953914 5.317115 5.564307 5.939042 5.161934 1.771958 0.000000 7.055012 8.883161 3.074284 3.533103 2.733495 2.159394 4.663052 3.322226 4.449871 1.099353 4.894782 5.918403 6.265309 7.091475 7.238643 3.295319 4.119369 2.623336 3.962505 5.159387 5.013491 4.607259 1.775286 1.768895 0.000000 2.847231 4.867127 3.564492 2.692425 3.282052 4.414591 2.175806 4.988615 3.545084 4.473117 1.089941 3.437682 2.163647 3.909531 3.419915 5.594891 5.720070 5.294684 5.371323 3.993706 4.408724 2.720597 5.550855 4.085197 4.247070 0.000000 5.601050 4.855075 4.196938 2.654477 3.506453 4.524424 2.169036 5.302814 3.894711 5.671484 3.431347 1.089174 3.882436 2.157913 3.406175 4.729713 5.174451 5.943085 6.042064 3.109031 4.850343 4.021699 6.536697 5.561131 6.122017 4.332948 0.000000 4.861550 2.843319 5.979555 4.590055 5.568058 6.795832 3.424929 7.224810 5.185979 7.766341 3.911164 2.160567 3.412808 1.091499 2.161212 7.175887 7.210662 7.989435 7.731041 4.417374 5.978176 4.907922 8.729181 7.504026 8.052869 5.000924 2.495433 0.000000 9.210672 9.998442 4.299899 4.170705 3.482214 2.126426 5.543223 4.060605 5.589683 2.801534 6.564293 6.137643 7.872470 7.528314 8.297853 1.080449 3.856541 3.550492 5.104513 5.657343 6.214627 6.256478 2.541180 3.449856 3.669139 6.485221 5.681816 8.146836 0.000000 8.419926 8.788378 3.463177 3.349515 2.734135 2.131412 4.524196 3.401122 4.431401 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22404 0.97443 1.00969 1.08945 0.91821 1.80092 1.80192 1.78614 0.22694 0.22758 0.22816 0.90628 0.91106 0.71814 0.87770 0.95261 0.58581 0.74381 1.22405 0.97433 1.00984 1.08815 0.91621 1.78302 1.80243 1.80365 0.22835 0.22757 0.22680 0.67922 0.91722 0.94035 0.51619 0.96149 0.93158 1.15931 0.83098 0.82944 0.70965 0.93108 0.92711 1.17763 0.05084 0.05795 0.42779 1.15951 0.83056 0.85967 0.74096 0.93512 1.09809 0.96214 -0.11825 0.30684 0.31399 1.17447 0.81406 0.77637 0.35320 0.92328 0.83961 0.77270 0.05583 0.10102 0.21681 1.17440 0.81390 0.76200 0.34469 0.85969 0.78905 0.93458 -0.12106 0.13113 -0.12077 1.17438 0.81396 0.76586 0.37097 0.85521 0.79264 0.93681 -0.12423 0.20449 -0.16623 1.17427 0.81432 0.73496 0.70374 0.84739 0.89557 0.93892 0.13684 0.17890 0.21108 1.17424 0.81428 0.73167 0.72220 0.82076 0.91169 0.95788 0.09963 0.18596 0.23545 1.17417 0.81427 0.72541 0.73159 0.92523 0.92687 0.89371 0.22501 0.22509 0.18384 1.17429 0.81401 0.74573 0.51563 0.90610 0.81325 0.92961 0.06039 0.24318 0.19290 1.17433 0.81407 0.74993 0.52690 0.91412 0.79591 0.92895 0.07168 0.24401 0.19442 1.17434 0.81389 0.74672 0.61716 0.94218 0.85203 0.81541 -0.02553 0.24558 -0.11163 1.17436 0.81406 0.75319 0.50295 0.93739 0.77343 0.91607 0.03423 0.22803 0.04388 1.17427 0.81396 0.74042 0.64185 0.79604 0.88215 0.94710 -0.06656 0.24779 0.01474 1.17436 0.81416 0.75121 0.59311 0.91427 0.80200 0.93680 0.28517 0.27168 0.16959 0.51388 0.25415 0.51125 0.23521 0.51322 0.26015 0.51262 0.23619 0.51270 0.26643 0.51008 0.21293 0.51224 0.25442 0.50477 0.23984 0.51096 0.25996 0.51197 0.20623 0.51534 0.22720 0.51346 0.23290 0.51966 0.24326 0.52007 0.24631 4.3763 3.0837 -1.9390 5.6939 -110.3790 -106.6348 -106.6417 2.7394 6.4410 -0.9028 -2.4939 1.2504 1.2435 2.7394 6.4410 -0.9028 225.1970 20.4892 -141.0203 57.6919 -0.2898 -64.4777 54.5367 -5.4814 -42.0538 -7.0164 -5849.7339 -784.9872 -1238.1062 -307.7597 638.5676 -232.4066 32.8493 582.9760 48.7981 -1100.7438 -1178.3668 -357.6752 26.2041 194.0249 -90.9978 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 0 243.04779999999988 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301766 0.000000 5.561463 7.124368 0.000000 5.249553 6.065942 2.431961 0.000000 5.725257 7.018476 1.404738 1.322456 0.000000 7.018917 8.382876 2.499376 2.400225 1.510944 0.000000 4.119691 4.667697 3.044669 1.403365 2.451092 3.748874 0.000000 6.150083 8.194217 1.476236 3.731975 2.538058 3.034986 4.364819 0.000000 5.155196 6.382442 1.472874 2.996719 2.513367 3.827818 3.027100 2.477803 0.000000 7.287542 8.603447 3.780104 2.867157 2.564830 1.513942 4.136504 4.278744 5.067837 0.000000 2.774469 4.134132 3.300505 2.480823 3.107692 4.448215 1.429606 4.312880 3.184804 4.809309 0.000000 4.633059 4.106931 4.234191 2.440572 3.629634 4.815759 1.426027 5.641582 3.924154 5.111152 2.449925 0.000000 1.819967 2.823685 4.567480 3.753402 4.487618 5.845001 2.460029 5.528491 4.140146 6.139232 1.406051 2.813492 0.000000 4.125477 2.787979 5.274367 3.731670 4.862618 6.130560 2.463601 6.607780 4.721459 6.384340 2.822902 1.406586 2.434649 0.000000 2.818154 1.813869 5.421814 4.253224 5.219614 6.574104 2.854114 6.569289 4.821696 6.833436 2.450843 2.447144 1.410300 1.412618 0.000000 8.117098 9.504040 2.963823 3.555701 2.500972 1.362087 4.880268 3.127222 4.239664 2.528093 5.589941 5.875612 6.981251 7.211074 7.699294 0.000000 7.036132 8.955065 2.144679 4.509591 3.285049 3.620377 5.177958 1.107689 2.808894 4.997011 5.234120 6.344512 6.400607 7.325526 7.359100 3.302220 0.000000 6.620107 8.777969 2.127546 3.890851 2.641792 2.619321 4.733053 1.098737 3.420754 3.669931 4.723555 6.069379 6.019741 7.117452 7.106271 2.680518 1.790501 0.000000 5.540732 7.887946 2.123638 4.245274 3.239498 3.935928 4.580678 1.109216 2.699072 5.016229 4.176081 5.888169 5.228670 6.664221 6.391658 4.191284 1.793693 1.793685 0.000000 5.347144 5.983657 2.121304 2.713689 2.635566 3.981638 2.625021 3.406532 1.100605 5.136389 3.172256 3.182945 4.032199 4.032212 4.404883 4.463151 3.706275 4.232974 3.754825 0.000000 5.992738 7.219138 2.104351 3.989525 3.328877 4.423047 4.112391 2.615296 1.106392 5.801525 4.256113 4.909163 5.120841 5.662192 5.763205 4.516602 2.495507 3.664685 2.845253 1.792208 0.000000 4.196995 5.676675 2.161409 3.401365 3.125852 4.532535 3.028216 2.907470 1.108599 5.608443 2.702603 3.943080 3.425485 4.456220 4.244526 5.110162 3.400459 3.845263 2.695396 1.788288 1.796540 0.000000 8.366886 9.681986 4.630268 3.903311 3.511171 2.175565 5.208633 4.951465 5.968150 1.102948 5.911789 6.114141 7.240646 7.413071 7.915322 2.662239 5.535474 4.209815 5.760082 6.046801 6.598035 6.584668 0.000000 7.142375 8.066819 4.150632 2.554256 2.772849 2.150630 3.725627 4.946414 5.234008 1.103989 4.593776 4.462124 5.825507 5.732232 6.325515 3.251735 5.687960 4.512332 5.647803 5.086023 6.067412 5.745890 1.803480 0.000000 6.780854 8.406099 3.960028 3.159848 2.884407 2.172483 4.208908 4.279261 5.264535 1.107016 4.568460 5.319363 5.850670 6.459104 6.695580 3.251451 5.147130 3.583807 4.811275 5.475213 6.059688 5.610505 1.795247 1.770917 0.000000 2.876689 4.989156 2.965978 2.739585 2.940920 4.160403 2.193446 3.656492 3.150737 4.542375 1.094167 3.447644 2.165492 3.916703 3.435648 5.263435 4.665880 3.972210 3.382209 3.486623 4.155775 2.624402 5.616558 4.567133 4.131913 0.000000 5.726264 4.963998 4.592280 2.650208 3.835194 4.808130 2.173720 6.051106 4.369283 5.073456 3.437939 1.093694 3.906937 2.176294 3.440259 5.763351 6.656958 6.427597 6.467362 3.481988 5.262195 4.626042 5.967864 4.308990 5.484015 4.349655 0.000000 4.984986 2.894615 6.223364 4.613351 5.781415 6.990498 3.456269 7.597916 5.598108 7.209283 3.916998 2.175909 3.422638 1.094148 2.167121 8.028437 8.259159 8.124309 7.693670 4.796289 6.466436 5.388300 8.192042 6.464633 7.359281 5.010709 2.515901 0.000000 9.080168 10.482756 4.042375 4.458614 3.508157 2.144739 5.829306 4.045723 5.332170 2.772707 6.560701 6.781945 7.959718 8.143396 8.671281 1.095701 4.141066 3.422421 5.084332 5.539675 5.565014 6.196764 2.444726 3.560262 3.529818 6.207176 6.590085 8.931291 0.000000 8.212261 9.570486 2.720020 3.888573 2.742184 2.152102 5.079613 2.790468 3.787055 3.532784 5.754343 6.036931 7.099606 7.326704 7.799303 1.095517 2.632140 2.655557 3.899278 4.066124 3.818611 4.752405 3.754952 4.166303 4.195261 5.449812 5.941002 8.128282 1.867753 0.000000 0.8304399 0.2025930 0.1863271 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= 195 195 196 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 43154 LenC2= 7743 LenP2D= 24837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1493.95868599163 -1493.98475205572 -0.026066064085 -1494.13894018744 -0.154188131724 -1493.57900463341 0.559935554027 -1494.22849211690 -0.649487483485 -1494.27669075757 -0.048198640669 -1494.28023319108 -0.003542433514 -1494.28050370420 -0.000270513121 -1494.28056128524 -0.000057581043 -1494.28056647633 -0.000005191083 -1494.28060315800 -0.000036681669 -1494.28060318506 -0.000000027066 -1494.28060319903 -0.000000013967 -1494.28060361639 -0.000000417365 -1494.28060367703 -0.000000060634 -1494.28060367918 -0.000000002156 -1494.28060367926 -0.000000000074 -1494.28060367928 -0.000000000021 -1494.28060367928 -0.000000000004 -1494.28060368 19 1.489561083579e+03 -6.068272320016e+03 1.810907627879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72174984e+00 1.21320405e+00 -7.62850306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015107020 0.006071629 0.045074401 -0.050660665 0.000422279 0.002155533 -0.000530808 -0.000472960 -0.019664498 -0.011093649 -0.000610929 -0.004379566 0.009025326 0.008617567 0.008370981 -0.011116416 0.009052209 0.010694937 0.014600058 -0.003869183 -0.000770547 0.006373942 0.000138438 0.011064827 -0.006391662 0.001129663 0.013955760 0.006924015 -0.007518254 0.009937492 0.005576079 -0.002074345 -0.002107919 0.004204843 -0.002649979 -0.004125320 0.011796026 -0.002394015 -0.023481427 -0.002835395 0.000459552 -0.005496100 0.026365865 -0.001199388 -0.007126365 0.009137166 -0.003728324 -0.018074287 -0.000296615 -0.000414668 -0.004341670 -0.001374332 0.000205853 -0.002481117 -0.002430958 -0.000153737 0.000738901 0.000076755 -0.001990874 -0.002375411 0.004563183 -0.000109120 -0.000039286 -0.001059315 0.000869459 -0.004405103 0.004190755 -0.001160351 -0.001928623 -0.002196528 -0.000481941 0.001249226 -0.001023657 0.003758421 0.003046427 0.001064996 -0.000080634 0.001821953 0.002136303 -0.000865935 -0.002242431 -0.001749093 0.000181698 -0.000935797 0.010918731 -0.005672302 0.003191646 -0.009087929 0.004540172 -0.007326618 0.050660665 0.010132241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1494.30405821540 -1494.30422877637 -0.000170560977 -1494.30420203535 0.000026741029 -1494.30423143892 -0.000029403575 -1494.30426396536 -0.000032526441 -1494.30426273410 0.000001231264 -1494.30426450981 -0.000001775707 -1494.30426445792 0.000000051886 -1494.30426461210 -0.000000154182 -1494.30426461321 -0.000000001113 -1494.30426461328 -0.000000000070 -1494.30426461333 -0.000000000043 -1494.30426461333 -0.000000000006 -1494.30426461 13 1.488789519511e+03 -6.045074611703e+03 1.799759189416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704250 -100.702247 -14.042403 -13.989100 -9.990124 -9.974067 -9.967302 -9.953330 -9.940381 -9.935533 -9.930897 -9.922694 -9.919233 -9.911046 -9.905994 -9.890950 -9.183194 -9.181168 -7.009193 -7.007228 -6.995206 -6.994662 -6.993095 -6.992640 -0.898680 -0.836962 -0.818429 -0.772117 -0.757831 -0.732762 -0.679966 -0.671527 -0.666096 -0.636086 -0.621035 -0.575599 -0.558973 -0.526547 -0.490359 -0.484308 -0.447734 -0.443887 -0.435476 -0.429914 -0.407307 -0.401829 -0.388654 -0.388151 -0.380570 -0.372072 -0.370044 -0.363271 -0.351594 -0.349418 -0.336123 -0.330964 -0.324990 -0.310101 -0.293568 -0.290702 -0.277118 -0.258627 -0.246427 -0.233671 -0.226112 -0.199063 -0.183731 -0.078955 -0.049553 -0.039369 -0.034531 0.012131 0.020931 0.060666 0.080442 0.085231 0.092375 0.101352 0.107900 0.116995 0.125264 0.126606 0.136372 0.141964 0.147193 0.160935 0.163855 0.168540 0.173756 0.176224 0.184732 0.188767 0.192415 0.209724 0.228119 0.229397 0.240597 0.249568 0.252720 0.261115 0.271476 0.283020 0.284862 0.296110 0.304980 0.310975 0.324818 0.328663 0.331035 0.343340 0.349692 0.354622 0.359337 0.366272 0.377114 0.378212 0.386309 0.402047 0.408817 0.420505 0.423287 0.440689 0.451337 0.453665 0.469789 0.482171 0.488205 0.504825 0.510159 0.515299 0.534327 0.542555 0.573182 0.580761 0.606109 0.608345 0.631649 0.648433 0.652754 0.660709 0.673150 0.679667 0.710147 0.721269 0.733166 0.749923 0.759911 0.800930 0.840519 0.850071 0.861104 0.872035 0.895192 0.916536 0.923343 0.929592 0.943886 0.968136 0.979501 1.019896 1.038116 1.043809 1.067555 1.075418 1.100730 1.105069 1.106806 1.129895 1.138514 1.161343 1.179813 1.209035 1.214351 1.217062 1.259550 1.302186 1.326691 1.432866 1.469542 1.522423 5.858304 5.861303 5.894809 5.901918 5.923512 5.959580 8.750957 8.907390 22.283722 22.381028 22.514716 22.534017 22.556909 22.573300 22.577132 22.629486 22.630756 22.681123 22.688190 22.768596 31.504962 31.594602 217.646733 217.820037 137.016874 137.016894 22.047557 22.044694 15.957954 15.955951 15.955942 15.956194 15.957683 15.957263 15.956083 15.954979 15.953695 15.954552 15.955328 15.955813 21.398223 21.398245 20.478895 20.478847 20.497661 20.497938 20.497798 20.497976 1.830338 1.875412 2.080511 2.778335 1.966161 1.722602 1.887582 1.939174 1.528153 1.618165 1.598429 1.658542 1.549518 1.647354 1.428362 1.453080 1.252791 1.325036 1.573746 1.264003 1.340058 1.470007 1.437444 1.389927 1.131227 1.071109 1.039503 1.115019 1.191215 1.836463 1.436683 1.219394 1.349312 1.471358 1.955510 1.546385 2.260203 2.525275 1.796169 1.274919 1.643157 1.828126 1.745963 1.625688 1.464621 2.566055 1.682233 1.828950 2.883102 1.226171 1.428082 1.375278 1.575328 1.193397 1.251831 1.110066 1.282285 1.068149 1.338186 1.130839 1.221310 1.265269 1.393480 1.146898 1.080232 1.330416 1.388439 1.222990 1.161327 1.136564 1.120762 1.314164 1.388920 1.663598 1.850491 1.506331 1.437159 1.704132 1.962312 1.403848 1.544086 1.569354 1.408909 1.524400 1.498937 1.558922 1.903528 1.723707 2.253232 1.845633 2.117554 1.641713 2.285347 1.723599 2.164771 1.755853 2.284653 1.707981 1.872843 2.132486 2.276858 2.329937 1.968195 2.078465 2.026703 2.518963 2.213320 2.529487 2.523768 3.150052 2.887585 2.152247 3.145500 2.718859 2.467556 2.796584 2.666715 2.175857 2.400252 3.143441 2.375779 2.659202 2.541108 2.567370 2.979303 2.850841 2.732605 2.731265 2.950201 3.048912 3.026056 2.956147 2.928382 2.969577 2.838449 2.643089 2.730744 3.127219 2.622904 3.089849 2.673798 2.683595 2.693306 2.723831 2.924508 2.952274 2.639072 2.931722 3.293762 2.690589 2.723722 2.731909 2.867648 3.113370 3.947314 4.227506 16.526251 16.520250 16.516330 16.576317 16.579840 16.513302 34.832907 34.907812 57.406049 57.408418 57.400345 57.397435 57.397092 57.402852 57.395493 57.397135 57.394390 57.397797 57.393508 57.382748 80.071696 80.067834 561.852202 562.041489 1.488789519511D+03 PT4490.400S Mon Feb 5 03:25:57 2018 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 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H 0.017104 0.025741 -0.101773 -0.088642 -0.027355 0.432389 0.376146 -0.635996 -0.653771 -0.825187 -0.395095 -0.414319 -0.070137 -0.177590 -0.191755 -0.712346 0.231974 0.253541 0.226631 0.251188 0.220868 0.276993 0.233333 0.255392 0.229077 0.281805 0.257456 0.253636 0.237075 0.233616 0.00000 -9.97407 -9.96730 -9.95333 -9.94038 -9.93553 -9.93090 -9.92269 -9.91923 -9.91105 -9.90599 -9.89095 -9.18319 -9.18117 -7.00919 -7.00723 -6.99521 -6.99466 -6.99310 -6.99264 -0.89868 -0.83696 -0.81843 -0.77212 -0.75783 -0.73276 -0.67997 -0.67153 -0.66610 -0.63609 -0.62103 -0.57560 -0.55897 -0.52655 -0.49036 -0.48431 -0.44773 -0.44389 -0.43548 -0.42991 -0.40731 -0.40183 -0.38865 -0.38815 -0.38057 -0.37207 -0.37004 -0.36327 -0.35159 -0.34942 -0.33612 -0.33096 -0.32499 -0.31010 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22401 0.97475 1.01003 1.09053 0.92341 1.80250 1.79714 1.78777 0.22720 0.22813 0.22868 0.92167 0.84790 0.73055 0.93934 0.87238 0.68672 0.74383 1.22402 0.97469 1.01013 1.09053 0.92072 1.78236 1.80292 1.80216 0.22893 0.22760 0.22740 0.66370 0.92233 0.91551 0.57395 0.97058 0.94097 1.15915 0.83116 0.81414 0.69430 1.00207 0.93829 1.13647 0.13666 0.05700 0.36683 1.15952 0.83053 0.85838 0.74991 0.93099 1.10605 0.95046 -0.09828 0.29587 0.31768 1.17448 0.81413 0.77540 0.33415 0.92118 0.82730 0.77892 0.03110 0.06142 0.20385 1.17448 0.81396 0.76228 0.38780 0.87655 0.86307 0.81223 -0.09884 -0.04428 0.08349 1.17440 0.81403 0.76553 0.37233 0.86026 0.83164 0.88188 -0.08895 0.10675 -0.00303 1.17427 0.81437 0.73345 0.71206 0.88889 0.88284 0.91116 0.15947 0.15958 0.19779 1.17426 0.81435 0.73326 0.71253 0.83739 0.92394 0.92614 0.10900 0.19553 0.20753 1.17420 0.81430 0.72442 0.73563 0.93947 0.88163 0.91027 0.23194 0.17175 0.20967 1.17433 0.81402 0.74852 0.50898 0.90377 0.83669 0.89070 0.05919 0.24206 0.16369 1.17437 0.81407 0.75064 0.55213 0.90220 0.82687 0.88977 0.04650 0.21922 0.22903 1.17447 0.81390 0.74172 0.68019 0.93415 0.82489 0.78150 -0.06528 0.14179 0.01411 1.17439 0.81409 0.75410 0.51744 0.93643 0.81434 0.86294 0.06789 0.17979 0.05936 1.17441 0.81398 0.73614 0.69391 0.76249 0.88719 0.90595 -0.05976 0.16206 0.07570 1.17442 0.81417 0.75109 0.63670 0.91763 0.88520 0.81306 0.19971 0.24268 0.23735 0.51180 0.26323 0.51030 0.23021 0.51096 0.25796 0.51075 0.22540 0.51166 0.26551 0.50946 0.23889 0.51089 0.27309 0.50258 0.22770 0.50754 0.26801 0.51155 0.20537 0.51226 0.22853 0.51122 0.23452 0.51263 0.25781 0.51299 0.25952 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 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.036549 -0.022346 -0.136084 -0.101105 0.078088 0.369268 0.285160 -0.633883 -0.633914 -0.793279 -0.341953 -0.404798 -0.041444 -0.180765 -0.152062 -0.672011 0.224968 0.259486 0.231083 0.263858 0.222833 0.251648 0.216021 0.269723 0.224453 0.283075 0.259208 0.254264 0.229566 0.227492 0.00000 1.82054540e+00 8.88430285e-01 -7.75860375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6274 2.2582 -1.9720 5.5137 -110.8029 -103.2197 -111.9618 6.4703 8.9881 -0.5793 -2.1415 5.4418 -3.3004 6.4703 8.9881 -0.5793 198.9086 -39.5746 -153.0082 51.6406 -25.0114 -76.7000 48.4669 -18.5393 -55.7975 -6.9909 -5546.3269 -1067.7402 -1266.2865 -131.2211 741.2997 -100.6225 -100.4282 733.0577 -95.6897 -1074.7877 -1170.0167 -379.4630 -29.5854 240.8377 -25.4879 0 -1494.3042646 2.687E-9 7.464E-5 -1.5921261,4.0458651,-2.453739,4.8104923,6.6823989,-0.4307199 C01 [X(C12H14Cl2N2)] 1.8205454 0.8884303 -0.7758604 @ 0.000030048 -0.000020517 -0.000038736 0.000068130 -0.000007248 -0.000034552 -0.000165505 -0.000016731 -0.000096202 -0.000028223 -0.000042014 -0.000214493 -0.000077084 0.000011070 -0.000024567 0.000121231 0.000087289 0.000003147 0.000232116 0.000151424 0.000102869 -0.000073167 -0.000158359 0.000061476 0.000335210 -0.000140972 0.000120484 0.000016491 0.000054046 0.000037038 -0.000169804 0.000065215 0.000065490 -0.000059196 -0.000029568 0.000034331 0.000013580 0.000003407 0.000018952 -0.000058810 -0.000047574 -0.000067390 -0.000066006 0.000035752 0.000060432 -0.000044511 -0.000019269 0.000005882 0.000044936 0.000024754 0.000005688 0.000044305 0.000071091 -0.000035611 0.000013583 0.000041959 0.000007178 -0.000076880 0.000044342 -0.000031194 -0.000049586 0.000004980 -0.000045104 -0.000046347 0.000008825 0.000028584 -0.000022637 -0.000037292 0.000005924 0.000001273 -0.000028772 -0.000025872 -0.000005008 -0.000023835 0.000011866 -0.000001306 -0.000043678 0.000008042 0.000043677 0.000007683 0.000003681 0.000022125 0.000007675 0.000002792 -0.000024311 0.000005646 0.000003293 -0.000018326 -0.000009327 0.000026568 243.04779999999988 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239309 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13448.inp" -scrdir="/scratch/" chk=000239309-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 000239309 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000246 0.000074 0.024489 0.007859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.917810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.2216111180 204 464 204 67 67 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 30 30 30 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 0 243.04779999999988 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301767 0.000000 5.561464 7.124369 0.000000 5.249553 6.065942 2.431962 0.000000 5.725256 7.018476 1.404738 1.322456 0.000000 7.018917 8.382877 2.499377 2.400225 1.510945 0.000000 4.119691 4.667698 3.044669 1.403365 2.451092 3.748874 0.000000 6.150082 8.194217 1.476235 3.731975 2.538057 3.034986 4.364819 0.000000 5.155197 6.382442 1.472874 2.996719 2.513366 3.827818 3.027100 2.477803 0.000000 7.287542 8.603447 3.780104 2.867157 2.564830 1.513942 4.136503 4.278744 5.067837 0.000000 2.774470 4.134133 3.300505 2.480822 3.107691 4.448216 1.429606 4.312879 3.184804 4.809308 0.000000 4.633059 4.106930 4.234192 2.440572 3.629634 4.815759 1.426027 5.641581 3.924154 5.111152 2.449926 0.000000 1.819967 2.823685 4.567481 3.753403 4.487618 5.845002 2.460029 5.528490 4.140146 6.139233 1.406052 2.813492 0.000000 4.125477 2.787979 5.274367 3.731670 4.862617 6.130561 2.463601 6.607779 4.721459 6.384340 2.822902 1.406585 2.434649 0.000000 2.818155 1.813869 5.421814 4.253224 5.219614 6.574105 2.854114 6.569288 4.821696 6.833436 2.450844 2.447144 1.410300 1.412618 0.000000 8.117098 9.504040 2.963823 3.555701 2.500972 1.362086 4.880268 3.127222 4.239663 2.528094 5.589941 5.875613 6.981251 7.211074 7.699294 0.000000 7.036132 8.955065 2.144678 4.509591 3.285049 3.620377 5.177957 1.107689 2.808894 4.997011 5.234119 6.344511 6.400607 7.325526 7.359100 3.302219 0.000000 6.620107 8.777969 2.127546 3.890852 2.641792 2.619321 4.733053 1.098738 3.420754 3.669931 4.723555 6.069379 6.019741 7.117452 7.106271 2.680518 1.790501 0.000000 5.540732 7.887947 2.123638 4.245274 3.239498 3.935928 4.580678 1.109215 2.699072 5.016229 4.176081 5.888169 5.228671 6.664221 6.391658 4.191284 1.793693 1.793685 0.000000 5.347145 5.983658 2.121304 2.713689 2.635566 3.981638 2.625022 3.406531 1.100605 5.136389 3.172256 3.182945 4.032199 4.032212 4.404883 4.463151 3.706275 4.232974 3.754824 0.000000 5.992738 7.219138 2.104352 3.989525 3.328877 4.423048 4.112391 2.615296 1.106393 5.801525 4.256113 4.909163 5.120842 5.662192 5.763205 4.516603 2.495507 3.664685 2.845253 1.792208 0.000000 4.196995 5.676675 2.161409 3.401366 3.125852 4.532536 3.028217 2.907470 1.108599 5.608443 2.702604 3.943080 3.425486 4.456220 4.244527 5.110162 3.400459 3.845264 2.695397 1.788288 1.796540 0.000000 8.366886 9.681986 4.630268 3.903311 3.511171 2.175564 5.208633 4.951465 5.968149 1.102948 5.911789 6.114141 7.240647 7.413071 7.915322 2.662239 5.535474 4.209814 5.760082 6.046801 6.598036 6.584669 0.000000 7.142375 8.066819 4.150633 2.554256 2.772849 2.150631 3.725627 4.946414 5.234008 1.103989 4.593775 4.462124 5.825507 5.732232 6.325515 3.251736 5.687960 4.512333 5.647803 5.086023 6.067413 5.745891 1.803480 0.000000 6.780853 8.406099 3.960028 3.159848 2.884407 2.172483 4.208907 4.279260 5.264534 1.107016 4.568459 5.319363 5.850670 6.459104 6.695580 3.251451 5.147129 3.583806 4.811275 5.475213 6.059688 5.610505 1.795247 1.770917 0.000000 2.876689 4.989157 2.965978 2.739584 2.940919 4.160403 2.193445 3.656491 3.150736 4.542375 1.094167 3.447644 2.165492 3.916703 3.435649 5.263435 4.665879 3.972209 3.382208 3.486623 4.155774 2.624402 5.616558 4.567133 4.131913 0.000000 5.726264 4.963998 4.592280 2.650208 3.835193 4.808130 2.173720 6.051105 4.369282 5.073456 3.437939 1.093694 3.906937 2.176294 3.440259 5.763351 6.656957 6.427597 6.467361 3.481987 5.262195 4.626041 5.967863 4.308990 5.484015 4.349655 0.000000 4.984987 2.894615 6.223364 4.613351 5.781414 6.990497 3.456269 7.597916 5.598107 7.209283 3.916998 2.175908 3.422638 1.094148 2.167121 8.028437 8.259158 8.124309 7.693670 4.796289 6.466436 5.388300 8.192042 6.464633 7.359280 5.010709 2.515900 0.000000 9.080168 10.482756 4.042375 4.458614 3.508158 2.144739 5.829306 4.045723 5.332169 2.772707 6.560700 6.781944 7.959718 8.143395 8.671281 1.095700 4.141065 3.422421 5.084331 5.539674 5.565014 6.196764 2.444727 3.560262 3.529818 6.207175 6.590084 8.931290 0.000000 8.212261 9.570486 2.720020 3.888573 2.742184 2.152102 5.079613 2.790468 3.787054 3.532784 5.754343 6.036931 7.099606 7.326704 7.799303 1.095517 2.632140 2.655557 3.899278 4.066124 3.818611 4.752405 3.754952 4.166303 4.195261 5.449812 5.941002 8.128282 1.867753 0.000000 C12H14Cl2N2 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 0 243.04779999999988 AuxInfo=1/0/N:16,10,8,9,12,14,11,6,7,15,13,5,2,1,4,3/E:(3,4)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30ClClNN2C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3s4;s5;s4;s3;s3;s6;s7;s7;s1s11;s12;s2s13s14;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8304398 0.2025930 0.1863271 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= 8778 NPrTT= 43154 LenC2= 7743 LenP2D= 24837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1494.00676357747 -1493.87235383918 0.134409738291 -1494.04781359462 -0.175459755445 -1493.85908485825 0.188728736370 -1494.28430166095 -0.425216802703 -1494.29538142090 -0.011079759941 -1494.30336498423 -0.007983563335 -1494.30416325682 -0.000798272592 -1494.30420710656 -0.000043849741 -1494.30421834206 -0.000011235496 -1494.30422027038 -0.000001928317 -1494.30428287104 -0.000062600658 -1494.30428315219 -0.000000281151 -1494.30428291329 0.000000238895 -1494.30428320241 -0.000000289116 -1494.30428321668 -0.000000014269 -1494.30428321737 -0.000000000698 -1494.30428321747 -0.000000000096 -1494.30428321748 -0.000000000011 -1494.30428322 19 1.488789567789e+03 -6.045074861255e+03 1.799759399131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940944. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 6.61D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 1.26D+02 2.08D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 8.21D-01 1.44D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 1.18D-03 3.26D-03. 61 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 1.80D-07 3.77D-05. 6 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 1.34D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 2.42D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.158 5.364 150.950 -3.113 6.422 110.119 490.610 15.866 301.404 -17.809 23.760 185.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1842.400S Mon Feb 5 03:33:52 2018 -100.70425 -100.70224 -14.04240 -13.98910 -9.99013 -9.97406 -9.96730 -9.95333 -9.94038 -9.93554 -9.93089 -9.92269 -9.91923 -9.91105 -9.90599 -9.89095 -9.18320 -9.18116 -7.00919 -7.00722 -6.99521 -6.99467 -6.99309 -6.99263 -0.89868 -0.83696 -0.81843 -0.77212 -0.75783 -0.73276 -0.67996 -0.67152 -0.66610 -0.63608 -0.62103 -0.57560 -0.55897 -0.52655 -0.49036 -0.48431 -0.44773 -0.44389 -0.43548 -0.42991 -0.40731 -0.40183 -0.38865 -0.38815 -0.38057 -0.37207 -0.37004 -0.36327 -0.35159 -0.34942 -0.33612 -0.33096 -0.32499 -0.31010 -0.29357 -0.29070 -0.27712 -0.25863 -0.24642 -0.23367 -0.22611 -0.19906 -0.18373 -0.07895 -0.04955 -0.03937 -0.03453 0.01213 0.02093 0.06066 0.08044 0.08523 0.09238 0.10135 0.10790 0.11699 0.12526 0.12660 0.13636 0.14197 0.14719 0.16094 0.16385 0.16854 0.17377 0.17623 0.18474 0.18877 0.19242 0.20972 0.22814 0.22941 0.24060 0.24959 0.25273 0.26112 0.27149 0.28302 0.28487 0.29614 0.30498 0.31099 0.32481 0.32865 0.33108 0.34335 0.34970 0.35462 0.35934 0.36626 0.37711 0.37820 0.38631 0.40207 0.40884 0.42053 0.42328 0.44069 0.45133 0.45366 0.46977 0.48214 0.48817 0.50483 0.51015 0.51530 0.53430 0.54256 0.57317 0.58076 0.60611 0.60837 0.63166 0.64846 0.65275 0.66072 0.67317 0.67967 0.71015 0.72127 0.73316 0.74993 0.75991 0.80094 0.84054 0.85008 0.86112 0.87205 0.89521 0.91654 0.92335 0.92959 0.94391 0.96815 0.97952 1.01990 1.03812 1.04385 1.06757 1.07544 1.10074 1.10508 1.10682 1.12990 1.13854 1.16136 1.17983 1.20905 1.21438 1.21709 1.25957 1.30219 1.32671 1.43286 1.46954 1.52244 5.85833 5.86131 5.89481 5.90193 5.92352 5.95960 8.75097 8.90741 22.28373 22.38103 22.51472 22.53402 22.55691 22.57330 22.57713 22.62949 22.63076 22.68113 22.68819 22.76860 31.50496 31.59461 217.64674 217.82004 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 Cl Cl N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.036544 -0.022318 -0.135943 -0.101118 0.077932 0.369084 0.285128 -0.633849 -0.633950 -0.793112 -0.341864 -0.404853 -0.041389 -0.180777 -0.152141 -0.671853 0.224944 0.259482 0.231064 0.263878 0.222842 0.251668 0.215995 0.269678 0.224417 0.283109 0.259211 0.254267 0.229557 0.227454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C C C C C C C -0.036544 -0.022318 -0.135943 -0.101118 0.077932 0.369084 0.285128 0.081641 0.104438 -0.083022 -0.058755 -0.145643 -0.041389 0.073490 -0.152141 -0.214841 0.00000 2.00594453e+00 5.57076202e-01 -6.09425854e-01 2.76158112e+02 5.36427298e+00 1.50950215e+02 -3.11274857e+00 6.42225219e+00 1.10119076e+02 -6.7553 -0.0016 -0.0015 -0.0011 4.5754 6.4916 34.4790 41.6217 46.3369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4416 41.5933 46.3267 73.8398 104.1658 125.2188 144.0504 156.5258 178.3414 198.2036 202.5839 220.0256 227.1872 267.1192 283.0546 306.2390 337.6718 349.1184 394.6507 407.0714 418.5782 443.0647 450.0703 511.0139 550.1218 573.3893 629.6078 650.0243 658.2240 691.3618 726.2603 759.6853 816.5260 865.0973 871.5148 905.1790 946.9909 960.2118 967.0996 991.3974 1005.2567 1051.7192 1054.6054 1095.9805 1102.5325 1113.9838 1129.4969 1135.6200 1195.4967 1232.6764 1251.8404 1298.8584 1328.2596 1368.2914 1387.3997 1394.8241 1421.9545 1430.6378 1445.8374 1447.5287 1451.7475 1464.4081 1467.4688 1475.3021 1480.4522 1499.8464 1538.8728 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2.5932 1.4913 0.7055 0.7329 1.0372 2.8162 0.8527 0.9849 0.9319 0.9260 1.3281 1.6208 1.0077 1.0441 3.0205 2.4383 1.5923 3.5413 4.5111 3.1039 1.4786 5.6959 1.4730 1.3651 1.7511 1.4942 1.9814 1.3277 1.3323 1.3714 1.3583 1.5612 10.7655 10.5142 12.0338 7.8781 5.3330 5.3643 5.4301 5.9178 5.9653 6.0554 6.0257 6.2198 6.2618 6.3181 6.3815 6.4148 6.5192 6.7359 0.8385 1.3156 0.3020 1.2347 1.3818 0.8980 0.6547 2.8655 0.5048 0.7712 1.1733 0.8175 2.9083 10.4194 0.3076 0.6684 2.3522 4.5225 6.3001 5.9565 5.2257 5.7942 30.7628 0.5468 7.5122 5.2248 17.0149 17.4844 1.1450 4.8599 29.2209 2.7602 35.3355 23.4660 34.0065 5.3761 0.0443 48.0982 49.6535 24.7598 28.0721 8.7946 9.7263 20.1270 66.6886 77.1534 1.8971 4.9880 38.1956 7.9848 1.4036 4.1486 4.6642 54.7571 17.4209 0.8874 15.9481 7.9690 49.5210 5.8496 118.6387 7.2487 27.8463 22.9197 7.3450 61.2409 31.5329 359.9231 333.6451 8.4021 62.1283 68.5161 20.6548 44.5849 24.6056 16.4969 15.4914 17.3629 11.6629 9.7954 2.7327 2.3416 4.4718 17.5544 17 17 7 7 6 6 6 6 6 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