Gaussian 09 GINC-KIMIK2099 CBGUSER 000002063 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11090.inp" -scrdir="/scratch/" chk=000002063.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 5 12 13 14 6 7 10 8 9 8 15 9 16 17 18 11 19 13 14 20 21 22 1.3608 1.427 1.1606 1.1606 1.3949 1.3949 1.4544 1.3948 1.3948 1.3948 1.0873 1.3949 1.0875 1.0865 1.0846 1.3562 1.0894 1.4278 1.4275 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 11 10 10 13 1 1 1 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 7 10 10 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 11 19 19 13 14 14 20 21 22 21 22 22 117.0864 120.0021 120.0084 119.9894 119.993 120.0079 119.9991 119.9952 120.8766 119.1282 119.9953 120.8243 119.1804 120.005 120.325 119.67 120.0033 123.8312 116.1655 126.7212 113.8091 119.4686 119.0973 121.5404 119.3525 111.5532 111.5489 107.1697 112.2703 106.9685 106.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 2 3 2 3 13 14 13 14 11 11 11 11 19 1 19 1 -1 -1 -2 -2 180.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2113 179.9704 179.9573 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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 15 15 4 4 16 16 4 4 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 8 9 20 21 22 8 15 8 15 9 16 9 16 11 19 11 19 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 13 14 13 14 -179.9979 -0.0115 63.233 -63.2132 -179.9936 0.0053 179.9793 -179.968 0.0059 0.0007 -179.9596 179.9741 0.0137 -91.2509 88.3661 88.7758 -91.6073 179.9872 -0.0093 0.0007 -179.9957 -179.9811 0.0037 0.0053 179.9901 -0.0061 179.9904 -179.9805 0.016 -0.0061 -179.992 179.9549 -0.031 -179.757 -0.9043 0.6455 179.4982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4583 LenP2D= 15945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.00916 0.01890 0.01966 0.02013 0.02092 0.02147 0.02157 0.02158 0.02160 0.02164 0.02206 0.02298 0.02310 0.04574 0.06280 0.07492 0.07721 0.07903 0.10060 0.10740 0.14244 0.15915 0.15939 0.15995 0.16019 0.16034 0.16080 0.16217 0.20715 0.21600 0.22626 0.23615 0.23863 0.24511 0.25158 0.28345 0.32870 0.34007 0.34204 0.34507 0.34579 0.34971 0.35124 0.35235 0.36031 0.40033 0.40722 0.41140 0.41935 0.43652 0.45037 0.45141 0.45912 0.46440 0.47502 0.57459 0.63618 1.12807 1.27357 RFO step: Lambda=-5.16506256D-07. 1 2 3 0.00200002 0.00000196 0.00000000 0.00000130 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.62646 2.78005 2.26218 2.26306 2.71091 2.70044 2.74602 2.68635 2.68780 2.64122 2.07224 2.65352 2.06462 2.06641 2.06662 2.63065 2.07717 2.72142 2.71553 2.08999 2.09003 2.07670 2.06563 2.05245 2.04194 2.18880 2.01270 2.17620 2.09428 2.12446 2.07898 2.07975 2.11589 2.10136 2.06593 2.08702 2.07147 2.12469 2.09227 2.11135 2.07956 2.28930 2.00054 1.99335 2.08600 2.17934 2.01785 1.93778 1.93778 1.83063 1.92079 1.91752 1.91753 3.13872 3.15830 3.14025 3.14072 3.13651 -0.00632 1.07253 -1.07026 -3.14047 -0.00136 3.14027 3.14074 -0.00082 0.00117 -3.13966 -3.14097 0.00139 -3.13609 0.00411 0.00605 -3.13694 3.14080 -0.00066 0.00039 -3.14107 -3.14086 0.00003 -0.00056 3.14034 0.00060 -3.14113 -3.14103 0.00042 -0.00024 -3.14115 3.14060 -0.00031 3.14106 -0.00034 0.00086 -3.14054 -0.00002 -0.00005 0.00003 0.00005 -0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00011 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00014 0.00019 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00029 -0.00014 -0.00015 -0.00009 0.00019 -0.00010 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00007 0.00008 0.00010 0.00003 0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00000 0.00000 0.00005 0.00007 -0.00008 -0.00001 0.00005 -0.00002 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00007 -0.00001 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00016 0.00022 0.00003 0.00000 -0.00003 0.00007 -0.00007 0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00005 -0.00008 0.00003 0.00032 -0.00014 -0.00018 -0.00006 0.00018 -0.00013 -0.00008 0.00002 -0.00006 0.00003 0.00005 0.00004 -0.00022 0.00038 0.00102 0.00013 -0.00043 -0.00057 0.00104 0.00105 0.00102 -0.00016 -0.00002 -0.00029 -0.00016 -0.00001 0.00000 0.00014 0.00015 -0.00102 -0.00056 -0.00117 -0.00070 -0.00003 0.00010 0.00011 0.00024 -0.00012 -0.00004 -0.00027 -0.00019 0.00011 -0.00003 -0.00002 -0.00016 0.00022 0.00015 0.00021 0.00014 0.00037 -0.00059 -0.00010 -0.00105 0.00001 -0.00024 0.00007 0.00009 -0.00005 0.00004 0.00009 0.00000 -0.00006 0.00001 0.00002 0.00006 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00011 0.00010 0.00003 0.00006 0.00001 0.00003 -0.00005 -0.00012 0.00017 -0.00006 0.00003 0.00003 0.00000 0.00012 -0.00012 0.00008 0.00006 -0.00013 0.00002 0.00002 -0.00005 -0.00008 0.00015 -0.00007 0.00037 -0.00022 -0.00015 -0.00018 0.00011 0.00007 0.00024 -0.00007 0.00014 -0.00011 -0.00013 -0.00007 -0.00019 -0.00047 0.00027 0.00142 0.00191 0.00243 -0.00370 -0.00369 -0.00365 0.00061 0.00014 0.00053 0.00006 -0.00015 -0.00041 -0.00007 -0.00032 -0.00126 -0.00121 -0.00135 -0.00129 0.00028 -0.00001 -0.00021 -0.00050 0.00012 0.00020 0.00066 0.00074 -0.00043 -0.00013 0.00004 0.00034 -0.00047 -0.00055 -0.00022 -0.00030 0.00023 0.00136 0.00018 0.00131 -0.00006 -0.00023 0.00007 0.00009 0.00000 0.00011 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00011 0.00002 -0.00008 0.00004 0.00003 0.00005 0.00002 0.00004 -0.00012 -0.00027 0.00039 -0.00003 0.00002 0.00001 0.00007 0.00004 -0.00011 0.00007 0.00009 -0.00016 0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00004 0.00069 -0.00036 -0.00033 -0.00023 0.00029 -0.00006 0.00016 -0.00005 0.00008 -0.00008 -0.00008 -0.00002 -0.00040 -0.00009 0.00128 0.00155 0.00148 0.00186 -0.00266 -0.00264 -0.00263 0.00046 0.00012 0.00024 -0.00010 -0.00016 -0.00041 0.00007 -0.00017 -0.00228 -0.00177 -0.00251 -0.00200 0.00025 0.00009 -0.00010 -0.00027 0.00000 0.00016 0.00039 0.00054 -0.00032 -0.00016 0.00001 0.00018 -0.00025 -0.00040 -0.00001 -0.00016 0.00060 0.00078 0.00008 0.00026 2.62640 2.77982 2.26225 2.26315 2.71091 2.70055 2.74603 2.68635 2.68779 2.64121 2.07226 2.65354 2.06459 2.06642 2.06664 2.63075 2.07719 2.72134 2.71558 2.09002 2.09008 2.07672 2.06567 2.05233 2.04166 2.18919 2.01267 2.17623 2.09428 2.12452 2.07902 2.07964 2.11596 2.10144 2.06578 2.08703 2.07149 2.12467 2.09224 2.11143 2.07952 2.28998 2.00018 1.99302 2.08576 2.17963 2.01779 1.93793 1.93773 1.83071 1.92071 1.91744 1.91751 3.13831 3.15821 3.14154 3.14226 3.13799 -0.00446 1.06987 -1.07290 3.14009 -0.00090 3.14039 3.14098 -0.00092 0.00101 -3.14006 -3.14090 0.00122 -3.13837 0.00234 0.00354 -3.13894 3.14105 -0.00057 0.00028 -3.14134 -3.14086 0.00019 -0.00017 3.14088 0.00027 -3.14129 -3.14102 0.00060 -0.00049 -3.14155 3.14059 -0.00047 -3.14153 0.00044 0.00094 -3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000057 0.006677 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.367519e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 5 12 13 14 6 7 10 8 9 8 15 9 16 17 18 11 19 13 14 20 21 22 1.3899 1.4711 1.1971 1.1976 1.4345 1.429 1.4531 1.4216 1.4223 1.3977 1.0966 1.4042 1.0925 1.0935 1.0936 1.3921 1.0992 1.4401 1.437 1.106 1.106 1.0989 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 11 10 10 13 1 1 1 20 20 21 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 7 10 10 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 11 19 19 13 14 14 20 21 22 21 22 22 118.3519 117.5968 116.9944 125.4088 115.3194 124.6872 119.9934 121.7223 119.1167 119.161 121.2316 120.399 118.3693 119.5776 118.6867 121.7357 119.8782 120.9717 119.1501 131.1671 114.6225 114.2104 119.5189 124.8668 115.6143 111.0264 111.0267 104.8871 110.0529 109.8658 109.8666 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A32 A33 A34 2 3 2 13 14 13 11 11 11 19 1 19 -1 -1 -2 179.8353 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 180.957 179.9233 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 12 12 5 5 5 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 15 15 4 4 16 16 4 4 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 5 5 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 8 9 20 21 22 8 15 8 15 9 16 9 16 11 19 11 19 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 13 14 13 179.7088 -0.3621 61.4516 -61.3215 180.0644 -0.0778 179.9242 179.9509 -0.0471 0.0672 -179.889 -179.9642 0.0796 -179.6847 0.2355 0.3465 -179.7333 179.9548 -0.0376 0.0221 -179.9703 -179.9582 0.002 -0.0322 179.928 0.0341 -179.9737 -179.9679 0.0243 -0.0139 -179.9747 179.9432 -0.0177 -180.0305 -0.0193 0.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.012742 0.000000 6.483928 4.464941 0.000000 4.150505 4.888395 3.730619 0.000000 1.360780 7.657402 5.387292 2.789725 0.000000 3.658224 5.713514 4.238257 1.394911 2.416000 0.000000 3.658350 5.702507 4.174315 1.394922 2.415998 2.416092 0.000000 2.386415 7.072028 5.051298 2.415941 1.394841 1.394845 2.789738 0.000000 2.386581 7.063161 4.997709 2.415982 1.394827 2.789763 1.394880 2.415913 0.000000 5.604877 3.458191 3.495638 1.454372 4.244096 2.467835 2.467609 3.746792 3.746679 0.000000 6.507602 2.588426 2.588063 2.512634 5.170843 3.387791 3.370744 4.657149 4.644769 1.356234 0.000000 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13221 0.85946 0.94003 0.88038 1.03666 1.28643 1.14982 0.19987 0.44488 0.30253 1.16040 0.82961 0.95265 0.74638 1.05662 0.84036 0.82980 0.14616 0.19290 0.20880 1.16041 0.82960 0.95341 0.75231 0.82159 1.07650 0.82607 0.19616 0.14362 0.20622 1.17422 0.81396 0.75166 0.38473 0.89615 0.83462 0.92995 -0.12979 0.18393 -0.19552 1.17439 0.81400 0.78002 0.26113 0.78310 0.81741 0.96847 -0.02361 0.16769 -0.09214 1.17436 0.81402 0.75287 0.53899 0.92129 0.77852 0.92938 0.08587 0.23441 0.12675 1.17436 0.81395 0.75080 0.55968 0.92054 0.77270 0.93534 0.09821 0.21744 0.15864 1.17430 0.81410 0.75042 0.52275 0.91934 0.79652 0.93349 0.05660 0.22437 0.14696 1.17426 0.81409 0.74881 0.50853 0.92671 0.81140 0.92642 0.05928 0.27122 0.11696 1.17444 0.81379 0.76450 0.58038 0.93999 0.95451 0.69074 0.04689 0.19030 0.21095 1.17424 0.81416 0.75503 0.32497 0.90307 0.89176 0.87081 -0.11458 -0.16131 0.20213 1.17427 0.81430 0.74880 0.68182 0.91476 0.95940 0.79494 0.20025 0.17371 0.10428 1.17451 0.81363 0.78104 0.31030 0.94150 0.82112 0.81082 0.16039 0.23908 0.20124 1.17451 0.81360 0.77872 0.32249 0.81228 0.94751 0.81321 0.23520 0.15397 0.19419 0.51783 0.23092 0.51862 0.23445 0.51401 0.22566 0.51887 0.22322 0.51398 0.20744 0.51640 0.25896 0.51610 0.25552 0.51571 0.22885 5.3294 2.2421 -1.6904 6.0239 -92.3344 -88.9725 -73.2726 -3.8699 -8.8291 3.3838 -7.4746 -4.1127 11.5872 -3.8699 -8.8291 3.3838 172.5753 26.8101 8.4263 6.8373 -34.0221 -25.8385 1.4078 2.1838 -2.3880 0.7826 -4422.7295 -567.9757 -343.0133 101.9954 -202.6195 -44.6160 3.1583 30.0150 4.0775 -794.1542 -700.9034 -148.9418 28.3266 11.2638 7.8914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.218647 0.000000 7.212566 4.452354 0.000000 4.240565 4.978084 4.012513 0.000000 1.389862 7.831150 5.983471 2.853689 0.000000 3.664943 5.881918 5.446862 1.434550 2.436339 0.000000 3.749109 5.816380 3.554998 1.429011 2.446340 2.449349 0.000000 2.375387 7.250617 6.280575 2.473847 1.421555 1.397672 2.832497 0.000000 2.490931 7.201163 4.726423 2.468732 1.422324 2.822515 1.404183 2.462789 0.000000 5.687947 3.535827 3.621732 1.453129 4.303972 2.462095 2.561245 3.764581 3.831790 0.000000 6.752669 2.637207 2.634468 2.590868 5.366475 3.812523 3.199590 5.043779 4.597931 1.392078 0.000000 1.471138 10.064431 7.441584 5.162686 2.457222 4.891928 4.304027 3.731675 2.900633 6.604304 7.486414 0.000000 8.086546 1.197095 3.498948 3.855023 6.696747 4.876210 4.625899 6.208390 6.016113 2.446903 1.440115 8.890291 0.000000 6.872679 3.507900 1.197560 3.171243 5.548062 4.581803 3.123926 5.590386 4.469492 2.507988 1.436999 7.334878 2.434787 0.000000 4.530904 5.675157 6.068680 2.188911 3.427753 1.096582 3.444657 2.156294 3.919096 2.649211 4.034726 5.852249 4.823581 5.069472 0.000000 4.634241 5.581159 2.578390 2.194492 3.426803 3.450204 1.092548 3.924863 2.150185 2.834165 2.966589 4.940922 4.390759 2.419352 4.363156 0.000000 2.558159 8.026699 7.359361 3.472874 2.170003 2.181069 3.925696 1.093499 3.444305 4.642862 5.981282 4.027406 7.050842 6.630323 2.507333 5.017879 0.000000 2.783646 7.917500 4.864700 3.451104 2.195431 3.916073 2.159564 3.459919 1.093609 4.716389 5.280980 2.597662 6.720693 4.874311 5.012654 2.456015 4.353467 0.000000 6.154955 3.395488 4.611240 2.156562 4.819892 2.577389 3.490720 3.974755 4.624509 1.099189 2.097879 7.232037 2.564681 3.443517 2.284755 3.903744 4.657316 5.596806 0.000000 2.134242 9.987498 7.140373 5.218129 2.783095 5.127049 4.231515 4.104355 2.888822 6.614690 7.390492 1.105977 8.805874 7.124844 6.127519 4.735043 4.527466 2.393084 7.316566 0.000000 2.134261 9.984640 7.138157 5.216733 2.782205 5.123969 4.232965 4.100908 2.891692 6.612888 7.388242 1.105996 8.803395 7.122433 6.123628 4.738487 4.522738 2.401209 7.314625 1.812528 0.000000 2.050031 11.079424 8.540513 6.134007 3.323719 5.701587 5.365919 4.424523 3.968819 7.585597 8.527121 1.098941 9.915830 8.422104 6.580570 6.035487 4.477118 3.692177 8.143608 1.804685 1.804710 0.000000 1.8030195 0.3040403 0.2606133 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4544 LenP2D= 15721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.91D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.624420356645 -607.676700625682 -0.052280269037 -607.707449781366 -0.030749155684 -607.429731201251 0.277718580115 -607.776450498567 -0.346719297316 -607.796500430842 -0.020049932274 -607.797234598922 -0.000734168080 -607.797257347139 -0.000022748217 -607.797259462629 -0.000002115491 -607.797292593628 -0.000033130999 -607.797291989453 0.000000604176 -607.797292844524 -0.000000855071 -607.797292832316 0.000000012208 -607.797292892912 -0.000000060596 -607.797292894960 -0.000000002048 -607.797292895468 -0.000000000508 -607.797292895483 -0.000000000015 -607.797292895485 -0.000000000002 -607.797292895 18 6.056685710040e+02 -2.901295219863e+03 9.445994580827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09674388e+00 8.82121318e-01 -6.65063102e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019062383 0.000788419 0.027711643 -0.071685859 0.024430481 -0.008010639 0.013408012 -0.073929455 0.010822803 -0.006713747 -0.006658376 -0.002685682 -0.003087398 -0.001614805 -0.012394244 0.006088729 0.001604812 0.011544892 0.001677392 -0.001287369 -0.007297078 0.001921777 0.002914372 0.016510744 -0.012347091 0.000431457 -0.018239852 0.000803026 0.017261984 -0.001256196 -0.002121196 0.001495198 -0.002006406 0.019834991 -0.005195012 -0.005481284 0.057036937 -0.025384064 0.007627708 -0.014164407 0.061503593 -0.008653892 -0.003447953 0.000895457 0.003714572 -0.003602809 -0.000317938 -0.003927323 0.004566381 -0.000644775 0.003571090 0.005999792 -0.001735274 -0.001534730 -0.009107598 0.005983048 -0.001076282 -0.003038265 0.003453257 -0.007764311 -0.004619589 -0.004108112 -0.006432952 0.003536493 0.000113102 0.005257418 0.073929455 0.018742389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.828907020124 -607.828948314443 -0.000041294319 -607.828947932414 0.000000382029 -607.828948564498 -0.000000632084 -607.828948708816 -0.000000144318 -607.828948729184 -0.000000020368 -607.828948730264 -0.000000001080 -607.828948730522 -0.000000000257 -607.828948730542 -0.000000000020 -607.828948730556 -0.000000000014 -607.828948731 10 6.047282902638e+02 -2.868116557501e+03 9.284906742371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.827938 -14.034328 -14.027458 -10.002748 -9.990052 -9.976339 -9.970130 -9.966891 -9.963021 -9.950471 -9.943036 -9.941501 -9.939297 -9.934833 -1.004260 -0.858973 -0.846088 -0.815752 -0.776756 -0.723434 -0.714713 -0.673313 -0.624561 -0.586664 -0.564936 -0.544042 -0.511376 -0.479787 -0.462037 -0.441334 -0.430437 -0.418212 -0.409747 -0.388641 -0.385291 -0.372069 -0.367331 -0.345273 -0.326566 -0.323216 -0.319500 -0.316087 -0.311717 -0.307093 -0.301187 -0.268865 -0.260961 -0.218704 -0.128657 -0.069003 -0.051973 -0.034807 -0.014226 -0.005321 0.016192 0.060253 0.070119 0.071828 0.074386 0.083934 0.092238 0.117275 0.127690 0.134279 0.146141 0.146589 0.164840 0.176813 0.182190 0.200476 0.206822 0.220173 0.231002 0.241271 0.251991 0.258335 0.266500 0.269179 0.272574 0.289396 0.292810 0.304736 0.315555 0.323107 0.331190 0.343403 0.347135 0.354423 0.359529 0.374903 0.381870 0.392745 0.398791 0.401715 0.402828 0.411209 0.425416 0.426816 0.443771 0.456388 0.468265 0.506566 0.511373 0.521587 0.561681 0.571106 0.580101 0.595256 0.609712 0.613031 0.632554 0.637376 0.673625 0.678649 0.714209 0.753709 0.755898 0.779705 0.820154 0.840142 0.853854 0.892074 0.940962 0.945632 0.975586 0.996394 1.018185 1.023690 1.031697 1.055095 1.061385 1.068484 1.100591 1.156163 1.186008 1.257060 1.275893 1.334336 1.350201 1.378526 1.446089 1.753242 22.230948 22.423428 22.486084 22.518384 22.539369 22.574514 22.612571 22.639447 22.695278 22.715609 22.754224 31.463099 31.482706 41.523084 29.116208 22.047845 22.048182 15.956889 15.956050 15.958161 15.947233 15.954162 15.947999 15.954611 15.954591 15.953886 15.954054 15.954021 2.550892 2.139407 2.243081 1.559308 1.696567 1.712682 1.607606 1.643593 1.658992 1.453799 1.562683 1.517734 1.422952 1.496163 1.473717 1.192201 1.304124 1.290091 1.221914 1.454781 1.027958 1.512023 1.112895 1.482517 1.838099 1.403754 1.883685 1.440172 1.925047 1.716227 1.742280 1.519144 1.200058 1.654109 1.589843 1.397009 1.842436 1.683991 1.877842 1.982816 1.953260 1.404083 1.882594 1.282456 1.314290 1.435365 1.799824 1.269135 1.404875 1.538341 1.187800 1.418017 1.495603 1.881745 1.749122 1.221160 1.103949 1.472580 1.386974 1.453900 1.426120 1.610048 1.284863 1.769649 1.573235 1.339320 1.503441 1.731278 1.372191 1.832141 1.374836 1.604281 1.782474 1.997203 2.138872 1.409765 1.926203 1.438579 1.481914 1.484873 2.102819 1.917737 2.054588 1.496102 1.480282 1.783922 1.971382 1.607074 2.295817 2.263844 1.937442 2.912819 2.326326 2.007815 2.165628 1.875958 2.120233 2.509028 2.036844 2.028339 2.574625 2.764555 2.447300 2.281539 3.844988 3.987631 3.189561 2.729479 2.881035 2.861144 2.966034 3.064547 3.125654 2.499603 2.818235 3.004997 2.899351 3.258565 3.025286 2.846129 2.690601 2.978765 2.947045 3.386667 3.700084 3.063602 3.011655 5.370301 57.414276 57.409461 57.391047 57.409929 57.406513 57.400823 57.411206 57.392488 57.399433 57.393818 57.381077 80.060681 80.058272 105.841684 6.047282902638D+02 PT2171.100S 2017-04-10T23:58:03.000+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 O N N C C C C C C C C C C C H H H H H H H H -0.232259 0.036311 0.034115 0.356105 0.349532 -0.356461 -0.401677 -0.338830 -0.357697 -0.366479 0.339734 -0.566531 -0.253625 -0.245685 0.251253 0.246923 0.260322 0.257904 0.278580 0.224640 0.228385 0.255439 0.00000 -9.97634 -9.97013 -9.96689 -9.96302 -9.95047 -9.94304 -9.94150 -9.93930 -9.93483 -1.00426 -0.85897 -0.84609 -0.81575 -0.77676 -0.72343 -0.71471 -0.67331 -0.62456 -0.58666 -0.56494 -0.54404 -0.51138 -0.47979 -0.46204 -0.44133 -0.43044 -0.41821 -0.40975 -0.38864 -0.38529 -0.37207 -0.36733 -0.34527 -0.32657 -0.32322 -0.31950 -0.31609 -0.31172 -0.30709 -0.30119 -0.26887 -0.26096 -0.21870 -0.12866 -0.06900 -0.05197 -0.03481 -0.01423 -0.00532 0.01619 0.06025 0.07012 0.07183 0.07439 0.08393 0.09224 0.11727 0.12769 0.13428 0.14614 0.14659 0.16484 0.17681 0.18219 0.20048 0.20682 0.22017 0.23100 0.24127 0.25199 0.25833 0.26650 0.26918 0.27257 0.28940 0.29281 0.30474 0.31556 0.32311 0.33119 0.34340 0.34714 0.35442 0.35953 0.37490 0.38187 0.39275 0.39879 0.40172 0.40283 0.41121 0.42542 0.42682 0.44377 0.45639 0.46827 0.50657 0.51137 0.52159 0.56168 0.57111 0.58010 0.59526 0.60971 0.61303 0.63255 0.63738 0.67363 0.67865 0.71421 0.75371 0.75590 0.77971 0.82015 0.84014 0.85385 0.89207 0.94096 0.94563 0.97559 0.99639 1.01819 1.02369 1.03170 1.05510 1.06138 1.06848 1.10059 1.15616 1.18601 1.25706 1.27589 1.33434 1.35020 1.37853 1.44609 1.75324 22.23095 22.42343 22.48608 22.51838 22.53937 22.57451 22.61257 22.63945 22.69528 22.71561 22.75422 31.46310 31.48271 41.52308 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 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85935 0.94739 0.89932 1.01470 1.21791 1.19533 0.21138 0.39641 0.37362 1.16047 0.82960 0.95678 0.76395 1.02807 0.83519 0.83133 0.15847 0.21970 0.21645 1.16046 0.82959 0.95378 0.77909 0.81003 0.92620 0.96199 0.21330 0.19797 0.18569 1.17432 0.81398 0.75325 0.40788 0.89813 0.85178 0.87078 -0.12813 -0.01776 -0.11247 1.17450 0.81399 0.78130 0.32328 0.76686 0.85962 0.89085 -0.02899 0.06991 0.02049 1.17442 0.81400 0.75600 0.55940 0.92893 0.81920 0.85145 0.09996 0.19827 0.17764 1.17439 0.81390 0.75392 0.59447 0.92919 0.81842 0.85647 0.06662 0.16511 0.14578 1.17434 0.81408 0.74876 0.56235 0.93069 0.83841 0.86281 0.07836 0.18514 0.16687 1.17431 0.81409 0.74702 0.53857 0.92127 0.84853 0.86937 0.05178 0.21388 0.18534 1.17447 0.81381 0.76147 0.60952 0.92311 0.80676 0.84523 0.01118 0.20666 0.19855 1.17419 0.81419 0.74272 0.37252 0.89147 0.88520 0.88259 -0.10572 0.06306 0.00092 1.17435 0.81431 0.74957 0.69337 0.90306 0.87979 0.85210 0.19073 0.14530 0.13386 1.17458 0.81366 0.78290 0.34248 0.92917 0.80116 0.80146 0.14889 0.22240 0.22879 1.17458 0.81354 0.78441 0.35637 0.78749 0.85929 0.88279 0.25279 0.17583 0.16391 0.51470 0.24729 0.51221 0.23157 0.51007 0.22743 0.51398 0.23323 0.51235 0.23681 0.51095 0.25775 0.51089 0.25756 0.51190 0.23356 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 O N N C C C C C C C C C C C H H H H H H H H -0.247756 -0.000014 -0.018099 0.488245 0.328196 -0.379273 -0.318267 -0.361794 -0.364153 -0.350761 0.278869 -0.536442 -0.245491 -0.251003 0.238012 0.256222 0.262501 0.252787 0.250839 0.231302 0.231545 0.254533 0.00000 3.16318588e+00 2.56609846e-01 3.94283286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0400 0.6522 1.0022 8.1284 -93.6339 -82.5705 -83.1710 -6.0948 -9.5939 0.5318 -7.1754 3.8880 3.2875 -6.0948 -9.5939 0.5318 233.8335 -10.8337 62.7797 9.4695 -47.3417 -22.8542 18.2716 13.3337 30.3952 20.6535 -4746.9484 -419.0197 -583.5978 -11.0223 -150.5973 -29.4173 -188.1087 -117.7139 -201.3471 -809.7045 -818.4660 -170.1948 -69.6708 -44.1852 -32.6932 0 -607.8289487 7.027E-9 3.54E-5 -5.3347614,2.8906095,2.4441519,-4.531323,-7.1327987,0.3954076 C01 [X(C11H8N2O1)] 3.1631859 0.2566098 0.3942833 @ 0.000011414 -0.000096966 0.000039108 -0.000018143 0.000047456 -0.000013043 -0.000026298 -0.000062750 -0.000014261 -0.000036155 0.000051305 -0.000001517 0.000004650 0.000031708 -0.000029921 0.000000294 -0.000020632 -0.000009305 0.000056499 -0.000027548 -0.000002099 -0.000017261 0.000009084 0.000004628 -0.000004560 0.000008418 -0.000011537 0.000077311 -0.000049954 0.000041884 -0.000070903 0.000040873 -0.000022976 -0.000024816 0.000079089 0.000014469 0.000043583 -0.000103194 0.000014807 -0.000050810 0.000088957 -0.000017901 0.000000526 -0.000002683 0.000002627 0.000056933 0.000017522 0.000023134 0.000002384 -0.000001752 -0.000005152 -0.000001609 -0.000000422 0.000009840 -0.000001614 -0.000003341 -0.000012034 -0.000003637 -0.000012427 -0.000004725 0.000004624 -0.000004923 0.000006182 -0.000002411 0.000012180 -0.000012207 176.13049999999993 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000002063 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22404.inp" -scrdir="/scratch/" chk=000002063-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000134 0.000050 0.013878 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.354263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.0686245703 156 368 156 48 48 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 22 22 22 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 0 176.13049999999993 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.218647 0.000000 7.212565 4.452355 0.000000 4.240564 4.978085 4.012513 0.000000 1.389862 7.831151 5.983472 2.853689 0.000000 3.664943 5.881919 5.446862 1.434550 2.436339 0.000000 3.749108 5.816380 3.554998 1.429011 2.446341 2.449349 0.000000 2.375388 7.250617 6.280575 2.473847 1.421556 1.397672 2.832498 0.000000 2.490930 7.201164 4.726423 2.468732 1.422324 2.822515 1.404184 2.462790 0.000000 5.687947 3.535827 3.621731 1.453129 4.303973 2.462096 2.561244 3.764581 3.831790 0.000000 6.752668 2.637207 2.634468 2.590868 5.366475 3.812522 3.199590 5.043778 4.597932 1.392077 0.000000 1.471138 10.064432 7.441584 5.162686 2.457222 4.891929 4.304027 3.731675 2.900633 6.604304 7.486413 0.000000 8.086546 1.197095 3.498948 3.855024 6.696748 4.876210 4.625899 6.208390 6.016113 2.446903 1.440116 8.890291 0.000000 6.872678 3.507901 1.197560 3.171243 5.548062 4.581803 3.123926 5.590386 4.469492 2.507987 1.436999 7.334877 2.434787 0.000000 4.530903 5.675158 6.068680 2.188911 3.427752 1.096581 3.444656 2.156293 3.919095 2.649211 4.034725 5.852248 4.823581 5.069471 0.000000 4.634241 5.581160 2.578390 2.194492 3.426804 3.450204 1.092549 3.924863 2.150185 2.834165 2.966589 4.940922 4.390759 2.419352 4.363156 0.000000 2.558158 8.026699 7.359361 3.472873 2.170003 2.181068 3.925696 1.093499 3.444305 4.642861 5.981282 4.027406 7.050841 6.630322 2.507333 5.017879 0.000000 2.783645 7.917501 4.864700 3.451104 2.195431 3.916074 2.159564 3.459920 1.093609 4.716389 5.280981 2.597662 6.720694 4.874311 5.012653 2.456015 4.353467 0.000000 6.154955 3.395488 4.611241 2.156563 4.819893 2.577389 3.490721 3.974755 4.624510 1.099190 2.097879 7.232037 2.564681 3.443517 2.284755 3.903744 4.657316 5.596807 0.000000 2.134242 9.987499 7.140373 5.218129 2.783095 5.127049 4.231515 4.104356 2.888822 6.614690 7.390492 1.105976 8.805874 7.124844 6.127518 4.735044 4.527465 2.393084 7.316566 0.000000 2.134261 9.984640 7.138157 5.216732 2.782204 5.123969 4.232965 4.100908 2.891692 6.612888 7.388242 1.105997 8.803394 7.122433 6.123627 4.738487 4.522738 2.401208 7.314625 1.812529 0.000000 2.050032 11.079425 8.540513 6.134007 3.323719 5.701588 5.365920 4.424524 3.968819 7.585598 8.527122 1.098942 9.915830 8.422104 6.580570 6.035488 4.477118 3.692177 8.143609 1.804685 1.804711 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:12,6,7,8,9,10,13,14,4,11,5,2,3,1/E:(2,3)(4,5)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:22ON1N1C3C3C3C3C3C3C3C3CC2C2HHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s4;s10;s1;s2s11;s3s11;s6;s7;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8030193 0.3040403 0.2606133 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= 5050 NPrTT= 26424 LenC2= 4544 LenP2D= 15721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.91D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -607.677779237419 -607.719797363070 -0.042018125651 -607.740746300459 -0.020948937389 -607.517165492773 0.223580807686 -607.814380440492 -0.297214947718 -607.828257391183 -0.013876950691 -607.828876168775 -0.000618777593 -607.828895777093 -0.000019608318 -607.828905669613 -0.000009892520 -607.828955353517 -0.000049683903 -607.828953481681 0.000001871836 -607.828955565851 -0.000002084170 -607.828955588122 -0.000000022271 -607.828955617256 -0.000000029134 -607.828955619744 -0.000000002488 -607.828955620080 -0.000000000336 -607.828955620115 -0.000000000034 -607.828955620112 0.000000000003 -607.828955620 18 6.047282670964e+02 -2.868116512508e+03 9.284906652215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 1.36D+03 3.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 3.83D+02 3.24D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 2.34D+00 2.24D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 1.68D-03 7.17D-03. 53 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 4.17D-07 8.99D-05. 13 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 3.69D-11 7.44D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 3.87D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.559 1.042 136.133 0.014 -0.048 56.720 644.777 26.643 305.316 0.128 -0.134 83.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.700S 2017-04-10T23:59:20.000+02:00 -18.82793 -14.03433 -14.02746 -10.00274 -9.99005 -9.97634 -9.97013 -9.96689 -9.96302 -9.95047 -9.94304 -9.94150 -9.93929 -9.93483 -1.00426 -0.85897 -0.84609 -0.81576 -0.77676 -0.72343 -0.71471 -0.67331 -0.62456 -0.58666 -0.56494 -0.54404 -0.51138 -0.47979 -0.46204 -0.44133 -0.43044 -0.41821 -0.40974 -0.38864 -0.38529 -0.37207 -0.36733 -0.34527 -0.32657 -0.32322 -0.31950 -0.31609 -0.31172 -0.30709 -0.30119 -0.26887 -0.26096 -0.21870 -0.12866 -0.06900 -0.05197 -0.03481 -0.01423 -0.00532 0.01620 0.06026 0.07012 0.07182 0.07439 0.08393 0.09223 0.11728 0.12769 0.13427 0.14615 0.14659 0.16484 0.17681 0.18220 0.20046 0.20685 0.22017 0.23099 0.24128 0.25199 0.25833 0.26648 0.26919 0.27259 0.28938 0.29284 0.30473 0.31556 0.32313 0.33120 0.34343 0.34713 0.35442 0.35956 0.37488 0.38188 0.39276 0.39886 0.40174 0.40284 0.41122 0.42542 0.42682 0.44380 0.45641 0.46827 0.50660 0.51138 0.52157 0.56169 0.57112 0.58011 0.59525 0.60969 0.61300 0.63256 0.63738 0.67363 0.67866 0.71419 0.75370 0.75590 0.77971 0.82017 0.84014 0.85387 0.89206 0.94094 0.94562 0.97558 0.99638 1.01813 1.02370 1.03172 1.05507 1.06140 1.06849 1.10061 1.15617 1.18600 1.25705 1.27587 1.33435 1.35022 1.37856 1.44609 1.75327 22.23095 22.42343 22.48608 22.51838 22.53937 22.57451 22.61257 22.63945 22.69528 22.71560 22.75422 31.46309 31.48270 41.52309 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 O N N C C C C C C C C C C C H H H H H H H H -0.247806 -0.000016 -0.018078 0.488320 0.328434 -0.379331 -0.318271 -0.361783 -0.364235 -0.350881 0.278922 -0.536387 -0.245509 -0.251047 0.238030 0.256199 0.262478 0.252758 0.250880 0.231283 0.231523 0.254516 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 O N N C C C C C C C C C C C -0.247806 -0.000016 -0.018078 0.488320 0.328434 -0.141301 -0.062072 -0.099305 -0.111476 -0.100000 0.278922 0.180934 -0.245509 -0.251047 0.00000 -3.17599820e+00 -3.74079172e-01 -2.11475975e-03 2.86559427e+02 1.04173141e+00 1.36132571e+02 1.44437831e-02 -4.81984299e-02 5.67200393e+01 -2.6627 -1.1690 -0.0009 -0.0007 -0.0007 5.1135 43.3694 54.4101 91.9277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3658 54.3972 91.9276 111.8042 132.6780 171.6514 175.2755 216.5301 264.0217 273.3526 312.8279 370.9978 416.4988 434.1273 459.3331 475.5385 534.7797 557.2899 597.1199 625.3451 649.1089 740.3737 748.2145 778.9988 817.8383 838.9118 853.7127 943.7923 968.3828 975.8601 977.0198 997.1261 1111.1350 1119.6040 1153.7086 1159.5245 1188.7512 1242.2194 1259.8305 1316.7512 1352.3947 1393.9818 1437.5385 1443.0597 1468.3396 1469.8738 1500.2015 1558.9471 1580.7030 1621.4377 2159.2385 2172.1564 2975.5324 3070.4231 3113.9265 3131.6188 3138.7816 3161.6388 3175.6770 3187.1488 5.3355 4.9467 7.3813 3.8877 12.1601 3.5988 5.9124 1.3267 4.1613 4.7275 7.1400 4.2927 3.1152 9.2174 6.6742 4.3295 2.5576 6.7504 12.0810 7.2433 6.7361 3.6134 5.6537 7.1633 1.2637 1.6008 5.6118 1.3757 1.3989 1.4221 8.8579 2.6535 1.2583 1.5672 2.0982 1.6272 1.3296 2.2011 3.3952 1.4255 2.6524 2.1351 1.2650 3.3583 1.0886 1.0494 2.4405 6.5335 5.8507 6.1629 12.6179 12.6338 1.0323 1.1048 1.0893 1.0901 1.1005 1.0888 1.0953 1.0952 0.0059 0.0086 0.0368 0.0286 0.1261 0.0625 0.1070 0.0366 0.1709 0.2081 0.4117 0.3481 0.3184 1.0235 0.8297 0.5768 0.4310 1.2352 2.5379 1.6689 1.6722 1.1670 1.8648 2.5611 0.4980 0.6638 2.4098 0.7220 0.7729 0.7979 4.9818 1.5544 0.9153 1.1575 1.6455 1.2890 1.1070 2.0012 3.1750 1.4562 2.8582 2.4445 1.5402 4.1204 1.3828 1.3359 3.2362 9.3553 8.6130 9.5463 34.6608 35.1209 5.3853 6.1365 6.2232 6.2988 6.3881 6.4122 6.5084 6.5547 1.1524 1.5699 2.2641 10.2077 4.9957 0.0053 0.3096 0.5416 5.3794 4.0181 0.6468 1.4707 0.5933 6.4744 1.4524 6.4241 23.1790 34.3992 0.3439 0.7430 2.7429 1.7542 1.9337 0.1718 1.1884 68.0114 2.4115 19.3202 1.9502 4.2482 60.2759 4.2074 0.1337 5.6134 3.7033 11.4701 223.9062 6.2738 270.2655 0.4776 3.6324 113.2029 7.9773 5.3759 77.0528 16.6175 109.0118 1.2690 313.6018 225.2941 14.3187 87.2355 63.6252 36.7153 5.1585 8.0636 19.7057 5.3762 4.9213 4.7771 8 7 7 6 6 6 6 6 6 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