Gaussian 09 GINC-KIMIK2032 CBGUSER 000231086 EM64L-G09RevD.01 3-Jan-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5329.inp" -scrdir="/scratch/" chk=000231086.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 000231086 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 14 15 16 16 16 8 9 15 7 15 20 6 8 11 9 12 8 10 10 17 13 18 14 19 14 21 22 16 23 24 25 1.2144 1.2127 1.21 1.4097 1.4262 1.0321 1.4081 1.4838 1.4 1.5068 1.3959 1.5258 1.3462 1.4744 1.1028 1.4011 1.0941 1.4025 1.0954 1.3953 1.0904 1.091 1.4995 1.1046 1.0992 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 6 6 8 5 5 9 4 4 8 1 1 5 2 2 6 7 7 9 5 5 13 6 6 14 11 11 14 12 12 13 3 3 4 15 15 15 23 23 24 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 20 20 8 11 11 9 12 12 8 10 10 5 7 7 6 10 10 9 17 17 13 18 18 14 19 19 14 21 21 13 22 22 4 16 16 23 24 25 24 25 25 125.3502 115.3555 119.2944 121.0361 119.9604 119.0034 120.9835 119.8163 119.2002 112.7478 125.8958 121.3563 123.6292 119.7166 116.6542 120.8825 122.3694 116.7481 123.2218 121.9607 114.8175 119.9515 119.5053 120.5432 120.0743 119.2783 120.6474 120.0525 119.7355 120.2119 120.145 119.6725 120.1825 121.7774 124.9981 113.2245 109.8092 112.7354 112.6724 106.7249 106.7183 107.8352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 20 20 7 7 20 20 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 4 4 10 10 4 4 8 8 2 2 6 6 5 5 18 18 6 6 19 19 11 11 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 10 8 10 3 16 3 16 9 12 9 12 1 7 1 7 13 18 13 18 2 10 2 10 14 19 14 19 1 5 1 5 9 17 9 17 7 17 7 17 14 21 14 21 13 22 13 22 12 22 12 22 23 24 25 23 24 25 -179.9938 0.0013 -0.0266 179.9685 -0.0058 179.9834 -179.9718 0.0174 0.008 -179.9938 -179.9963 0.0018 179.9539 -0.0436 -0.0418 179.9607 0.0002 -179.9986 179.9959 -0.0029 -179.9804 0.0214 0.0215 -179.9768 -0.0028 179.9969 179.9954 -0.005 0.0506 -179.9518 -179.9448 0.0528 179.9803 -0.0141 -0.025 179.9807 179.9892 -0.0161 -0.0126 179.9822 -0.0013 -179.9991 179.9975 -0.0003 0.0017 -179.9992 -179.9979 0.0012 0.0003 -179.9988 179.9982 -0.001 -0.3474 -119.2016 118.4582 179.6638 60.8096 -61.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5911 LenP2D= 20118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00735 0.00773 0.00869 0.01014 0.01345 0.01410 0.01447 0.01521 0.01557 0.01669 0.01794 0.01861 0.02081 0.02084 0.02091 0.02105 0.02113 0.02124 0.02146 0.04390 0.07071 0.07474 0.13638 0.14897 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16055 0.20824 0.22002 0.22424 0.22627 0.23982 0.24511 0.24701 0.24999 0.25000 0.25062 0.26669 0.29036 0.30584 0.31846 0.32983 0.33211 0.33474 0.33704 0.33761 0.33843 0.34200 0.34342 0.34706 0.34776 0.38650 0.39809 0.40938 0.41633 0.42486 0.44558 0.45472 0.45770 0.47009 0.48621 0.56246 0.73370 0.98305 0.99324 RFO step: Lambda=-6.14685292D-08. 1 2 0.00070869 0.00000046 0.00000042 0.00000031 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 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 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 2.41179 2.41161 2.38398 2.63882 2.65788 1.95017 2.69344 2.79752 2.67857 2.84283 2.66929 2.85289 2.61043 2.77698 2.06324 2.66390 2.06845 2.66895 2.06835 2.67874 2.06901 2.06968 2.87962 2.07690 2.08927 2.08930 2.23684 1.96648 2.07987 2.09673 2.09612 2.09033 2.10402 2.08746 2.09171 1.94543 2.21633 2.12143 2.14863 2.07453 2.06002 2.10660 2.10816 2.06842 2.11576 2.11253 2.05490 2.09308 2.07047 2.11963 2.09652 2.06221 2.12445 2.09430 2.09487 2.09402 2.09888 2.09223 2.09207 2.13762 2.15999 1.98557 1.89966 1.93941 1.93864 1.90155 1.90121 1.88270 3.13968 -0.00163 -0.00090 3.14098 0.00140 -3.14106 -3.14126 -0.00054 -0.00084 3.14084 3.14145 -0.00006 -3.14137 -0.00027 -0.00047 3.14063 0.00018 3.14146 -3.14072 0.00056 -3.14014 0.00112 0.00136 -3.14055 -0.00014 3.14135 3.14153 -0.00016 0.00097 -3.14016 -3.14089 0.00117 3.14038 -0.00093 -0.00090 3.14097 3.14103 -0.00083 -0.00023 3.14109 -0.00010 3.14140 -3.14137 0.00013 0.00023 -3.14148 -3.14126 0.00022 -0.00011 -3.14159 3.14158 0.00010 -0.00671 -2.10073 2.08642 3.13577 1.04175 -1.05429 0.00004 0.00001 0.00008 0.00000 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00010 0.00010 0.00008 0.00000 -0.00006 0.00001 -0.00003 -0.00013 -0.00001 -0.00012 -0.00001 -0.00006 0.00003 -0.00011 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00007 -0.00002 -0.00005 -0.00006 -0.00002 0.00008 -0.00006 -0.00003 0.00009 -0.00006 -0.00004 0.00009 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00004 -0.00002 -0.00008 -0.00008 0.00007 0.00007 0.00004 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00006 -0.00007 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00010 0.00008 -0.00009 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00009 -0.00008 0.00009 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00011 -0.00006 0.00011 -0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00007 -0.00009 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00008 -0.00004 -0.00007 -0.00002 -0.00002 -0.00006 0.00002 0.00000 -0.00016 0.00002 0.00007 0.00012 0.00000 0.00006 -0.00001 -0.00009 -0.00002 0.00013 -0.00002 0.00010 0.00000 0.00009 0.00001 0.00005 0.00003 0.00003 -0.00006 0.00008 0.00006 0.00005 -0.00013 -0.00003 0.00016 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00014 0.00004 0.00011 0.00007 -0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00003 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00012 -0.00002 0.00014 0.00002 0.00015 0.00004 -0.00004 -0.00004 -0.00014 -0.00010 0.00005 0.00016 0.00031 -0.00081 0.00100 -0.00108 0.00072 -0.00028 -0.00012 -0.00025 -0.00008 -0.00068 -0.00006 -0.00071 -0.00009 0.00008 0.00001 0.00011 0.00005 -0.00083 0.00059 -0.00100 0.00042 0.00004 -0.00003 0.00021 0.00014 0.00083 0.00023 0.00068 0.00009 0.00006 0.00004 0.00023 0.00021 0.00086 0.00088 -0.00057 -0.00054 -0.00003 -0.00004 0.00004 0.00003 0.00001 -0.00003 0.00008 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00077 0.00072 0.00076 -0.00106 -0.00111 -0.00107 0.00008 0.00005 0.00010 0.00000 -0.00022 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00015 0.00001 0.00002 -0.00003 0.00005 0.00000 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00006 0.00005 0.00005 0.00004 -0.00007 -0.00008 0.00015 -0.00005 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00007 0.00001 0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00004 -0.00008 -0.00006 0.00015 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00009 -0.00009 0.00018 0.00000 0.00007 -0.00003 0.00003 0.00003 -0.00010 -0.00011 0.00005 0.00018 0.00034 -0.00084 0.00106 -0.00115 0.00075 -0.00028 -0.00011 -0.00026 -0.00009 -0.00061 -0.00015 -0.00063 -0.00018 0.00008 0.00002 0.00010 0.00004 -0.00090 0.00068 -0.00107 0.00051 0.00004 -0.00003 0.00021 0.00014 0.00078 0.00034 0.00063 0.00019 0.00004 0.00003 0.00022 0.00021 0.00093 0.00095 -0.00065 -0.00064 -0.00003 -0.00004 0.00004 0.00003 0.00001 -0.00003 0.00008 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00083 0.00075 0.00085 -0.00110 -0.00119 -0.00108 2.41187 2.41166 2.38408 2.63883 2.65766 1.95020 2.69348 2.79751 2.67856 2.84278 2.66928 2.85275 2.61044 2.77700 2.06321 2.66395 2.06846 2.66899 2.06836 2.67877 2.06903 2.06970 2.87956 2.07694 2.08932 2.08933 2.23677 1.96640 2.08002 2.09668 2.09613 2.09038 2.10401 2.08746 2.09171 1.94536 2.21634 2.12149 2.14864 2.07449 2.06005 2.10655 2.10817 2.06846 2.11567 2.11247 2.05504 2.09309 2.07045 2.11965 2.09653 2.06220 2.12446 2.09429 2.09489 2.09401 2.09888 2.09224 2.09207 2.13754 2.15990 1.98575 1.89967 1.93948 1.93861 1.90158 1.90124 1.88260 3.13957 -0.00158 -0.00072 3.14132 0.00056 -3.14000 3.14077 0.00021 -0.00113 3.14072 3.14119 -0.00015 3.14121 -0.00042 -0.00111 3.14045 0.00026 3.14148 -3.14061 0.00061 -3.14105 0.00181 0.00029 -3.14004 -0.00010 3.14132 -3.14144 -0.00002 0.00175 -3.13981 -3.14026 0.00136 3.14042 -0.00090 -0.00068 3.14118 -3.14122 0.00011 -0.00088 3.14045 -0.00012 3.14136 -3.14133 0.00015 0.00024 -3.14151 -3.14118 0.00026 -0.00012 -3.14156 3.14157 0.00014 -0.00588 -2.09998 2.08727 3.13467 1.04056 -1.05537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.003478 0.000709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360664e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 14 15 16 16 16 8 9 15 7 15 20 6 8 11 9 12 8 10 10 17 13 18 14 19 14 21 22 16 23 24 25 1.2763 1.2762 1.2615 1.3964 1.4065 1.032 1.4253 1.4804 1.4174 1.5044 1.4125 1.5097 1.3814 1.4695 1.0918 1.4097 1.0946 1.4123 1.0945 1.4175 1.0949 1.0952 1.5238 1.099 1.1056 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 15 6 6 8 5 5 9 4 4 8 1 1 5 2 2 6 7 7 9 5 5 13 6 6 14 11 11 14 12 12 13 3 3 4 15 15 15 23 23 24 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 20 20 8 11 11 9 12 12 8 10 10 5 7 7 6 10 10 9 17 17 13 18 18 14 19 19 14 21 21 13 22 22 4 16 16 23 24 25 24 25 25 128.1614 112.6708 119.1678 120.1336 120.0991 119.7674 120.5512 119.6024 119.8463 111.4648 126.9864 121.5488 123.1075 118.8621 118.0305 120.6992 120.7889 118.5119 121.2239 121.0392 117.7368 119.9248 118.6293 121.4459 120.122 118.156 121.7221 119.9945 120.0271 119.9784 120.2572 119.8758 119.867 122.4768 123.7582 113.765 108.8428 111.1203 111.0761 108.9509 108.9311 107.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 20 20 7 7 20 20 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 4 4 10 10 4 4 8 8 2 2 6 6 5 5 18 18 6 6 19 19 11 11 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 8 10 8 10 3 16 3 16 9 12 9 12 1 7 1 7 13 18 13 18 2 10 2 10 14 19 14 19 1 5 1 5 9 17 9 17 7 17 7 17 14 21 14 21 13 22 13 22 12 22 12 22 23 24 25 23 24 179.8904 -0.0933 -0.0514 179.9648 0.0803 -179.9696 180.0189 -0.0311 -0.0482 179.9566 179.9917 -0.0034 180.0126 -0.0153 -0.0272 179.9448 0.0104 179.9925 -179.9498 0.0323 -179.917 0.0643 0.0781 -179.9405 -0.0083 179.986 -180.0035 -0.0091 0.0555 -179.9177 -179.9597 0.0671 179.9305 -0.0533 -0.0518 179.9644 -180.032 -0.0477 -0.0133 179.971 -0.0056 179.9888 -179.9872 0.0072 0.0131 -179.9934 -179.981 0.0125 -0.0061 -179.9996 179.9994 0.006 -0.3842 -120.3629 119.5429 179.6665 59.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374769 0.000000 4.920705 4.730369 0.000000 2.684107 4.810384 2.305628 0.000000 2.381658 3.633060 5.389096 3.792757 0.000000 3.636714 2.370009 5.335710 4.301058 1.408055 0.000000 2.374839 3.579309 2.881593 1.409690 2.561403 2.898473 0.000000 1.214423 4.161505 4.373193 2.445118 1.483777 2.517646 1.525776 0.000000 4.162053 1.212737 4.218133 3.811342 2.537194 1.506772 2.482189 2.948800 0.000000 3.585830 2.357828 2.816468 2.454555 2.897298 2.538532 1.346209 2.505577 1.474446 0.000000 2.843177 4.799710 6.719968 4.929750 1.400032 2.431392 3.847596 2.485181 3.819004 4.297141 0.000000 4.804974 2.815888 6.631833 5.696973 2.426089 1.395941 4.293902 3.792548 2.504261 3.815471 2.801325 0.000000 4.242689 5.031353 7.790079 6.188600 2.425276 2.802755 4.986403 3.775623 4.309406 5.155616 1.401120 2.424762 0.000000 5.046819 4.217310 7.752152 6.508178 2.798889 2.424426 5.164360 4.282501 3.798224 4.962914 2.422443 1.402496 1.395334 0.000000 4.102636 5.262669 1.210043 1.426206 5.066656 5.332047 2.519471 3.819214 4.499220 3.025027 6.286345 6.706105 7.489615 7.668603 0.000000 4.792437 6.760752 2.407081 2.443190 6.233751 6.686637 3.796863 4.847504 5.965555 4.496722 7.324564 8.077765 8.616507 8.945355 1.499493 0.000000 4.512588 2.586704 2.144598 2.764200 3.998067 3.513803 2.144807 3.525753 2.180636 1.102811 5.398099 4.676663 6.217500 5.918915 2.775657 4.265990 0.000000 2.537309 5.757839 7.053862 5.028674 2.160093 3.420326 4.192366 2.680670 4.695380 4.917628 1.094114 3.895410 2.172168 3.417104 6.444555 7.296802 6.012675 0.000000 5.759714 2.498444 6.903940 6.310100 3.415567 2.155041 4.904533 4.670478 2.690915 4.150467 3.896699 1.095404 3.420883 2.175586 7.159084 8.597387 4.817459 4.990761 0.000000 2.227594 5.641308 3.212019 1.032102 3.963979 4.763733 2.073299 2.487314 4.554476 3.326882 4.877549 6.135627 6.228944 6.760006 2.130675 2.567378 3.771216 4.748867 6.873192 0.000000 4.908187 6.101413 8.800747 7.087577 3.411731 3.893195 5.958665 4.644521 5.399840 6.217331 2.160510 3.414451 1.090440 2.160390 8.431365 9.484715 7.289341 2.497995 4.324537 7.021040 0.000000 6.118905 4.876968 8.741452 7.582378 3.889886 3.410127 6.224242 5.373502 4.664918 5.931329 3.412693 2.161537 2.160545 1.091004 8.714757 10.014506 6.831633 4.321196 2.500981 7.850303 2.492553 0.000000 5.862652 7.247270 2.568296 3.384809 7.158308 7.474712 4.642326 5.827581 6.591715 5.121850 8.312748 8.846977 9.568197 9.803741 2.142701 1.104576 4.670200 8.344299 9.271604 3.648460 10.471709 10.854644 0.000000 4.764848 7.238963 3.137950 2.762848 6.400290 6.974229 4.118144 4.979687 6.380498 4.950234 7.393893 8.360698 8.717649 9.142262 2.175061 1.099247 4.836780 7.269611 8.943551 2.629161 9.532299 10.218879 1.768409 0.000000 4.772740 7.238091 3.133667 2.767253 6.405539 6.977342 4.121381 4.985568 6.381211 4.950601 7.400602 8.363794 8.723818 9.146852 2.174363 1.099339 4.834645 7.277688 8.945391 2.637254 9.539248 10.223298 1.768406 1.776833 0.000000 1.1586344 0.3312374 0.2580131 -10.01756 -9.99451 -9.97992 -9.93849 -9.93376 -9.93030 -9.92948 -9.92913 -9.92461 -9.91586 -9.91567 -1.01517 -1.00405 -0.98729 -0.87911 -0.81675 -0.76041 -0.71557 -0.71001 -0.68849 -0.63457 -0.59739 -0.59170 -0.54573 -0.53806 -0.50691 -0.47666 -0.46413 -0.44597 -0.44060 -0.43447 -0.41904 -0.41501 -0.40319 -0.39977 -0.38614 -0.37985 -0.37298 -0.37201 -0.36447 -0.35984 -0.34233 -0.33874 -0.32501 -0.30897 -0.26013 -0.25229 -0.24386 -0.23181 -0.22800 -0.21184 -0.14213 -0.08059 -0.06146 -0.03020 -0.00251 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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 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 -18.78828 -18.76455 -18.76183 -14.05647 -10.02911 -10.01756 -9.99451 -9.97992 -9.93849 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206.1332999999999 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484087 0.000000 4.944295 4.910489 0.000000 2.642990 4.870656 2.339919 0.000000 2.425773 3.701506 5.473464 3.764489 0.000000 3.696978 2.419085 5.453229 4.293042 1.425309 0.000000 2.401688 3.639562 2.946889 1.396405 2.563446 2.907097 0.000000 1.276264 4.209375 4.410910 2.402490 1.480386 2.518248 1.509686 0.000000 4.208025 1.276169 4.351867 3.811374 2.544489 1.504363 2.484406 2.933209 0.000000 3.657972 2.389136 2.931826 2.485795 2.931016 2.555989 1.381378 2.523821 1.469515 0.000000 2.885739 4.880936 6.809922 4.909325 1.417438 2.463122 3.865459 2.506841 3.843753 4.348362 0.000000 4.875984 2.861726 6.776645 5.705284 2.452711 1.412529 4.319327 3.808917 2.524564 3.846262 2.833909 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5.022301 0.000000 2.099033 5.665769 3.248764 1.031984 3.867628 4.698025 2.031210 2.389882 4.510784 3.334312 4.780347 6.080645 6.142154 6.691486 2.111399 2.571328 3.785148 4.630642 6.816271 0.000000 4.962966 6.180509 8.913680 7.081800 3.440518 3.930344 5.989377 4.679792 5.434691 6.274989 2.174999 3.444430 1.094874 2.181545 8.436978 9.450874 7.343475 2.528637 4.363482 6.937657 0.000000 6.188725 4.933408 8.890709 7.591092 3.920657 3.439025 6.257099 5.401036 4.699156 5.976590 3.439203 2.176069 2.180636 1.095226 8.764546 10.045436 6.886595 4.357136 2.533471 7.786454 2.510017 0.000000 5.738312 7.404592 2.579842 3.376020 7.135096 7.511791 4.645329 5.769182 6.672811 5.203310 8.271693 8.909795 9.554676 9.836577 2.147500 1.099047 4.789459 8.248328 9.351373 3.640462 10.446595 10.901150 0.000000 4.587694 7.345680 3.184116 2.752390 6.318068 6.951672 4.097556 4.881572 6.407721 5.007191 7.284900 8.353180 8.629192 9.099598 2.181400 1.105596 4.930136 7.108545 8.951222 2.608829 9.430578 10.184509 1.794289 0.000000 4.597825 7.345695 3.179402 2.756958 6.325484 6.956852 4.101553 4.889185 6.409706 5.008001 7.294300 8.358816 8.638425 9.107189 2.180853 1.105608 4.927700 7.119328 8.955463 2.617649 9.440833 10.192147 1.794078 1.787437 0.000000 1.1196737 0.3278947 0.2540326 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5900 LenP2D= 20056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.846826137188 -741.834406227008 0.012419910180 -740.094314258636 1.740091968372 -741.935110308701 -1.840796050065 -742.121131707572 -0.186021398871 -742.149710795470 -0.028579087897 -742.176446185361 -0.026735389892 -742.177669968716 -0.001223783355 -742.177805604629 -0.000135635913 -742.177822143261 -0.000016538631 -742.177824974825 -0.000002831564 -742.177849497687 -0.000024522862 -742.177817593909 0.000031903778 -742.177849656170 -0.000032062261 -742.177852066187 -0.000002410017 -742.177852092560 -0.000000026372 -742.177852106772 -0.000000014213 -742.177852107580 -0.000000000808 -742.177852107704 -0.000000000124 -742.177852107724 -0.000000000020 -742.177852108 20 7.395351155131e+02 -3.746174169366e+03 1.257813330563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18870032e-01 1.68931266e+00 1.60681174e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020783912 0.078754701 0.001391220 -0.014419200 -0.083863230 -0.001373296 0.005820548 -0.072677148 -0.000751741 -0.003002942 -0.002379995 -0.000124541 0.007683391 0.003582733 0.000198560 0.006769540 -0.007154786 0.000092462 0.010068901 0.033863321 0.000643882 -0.010166478 -0.076621283 -0.001108491 0.013082160 0.082555594 0.001318340 0.000724478 -0.042047059 -0.000487987 -0.003288286 0.012209081 0.000064027 -0.008226348 -0.010226262 -0.000301501 -0.003656399 0.013451232 0.000076503 -0.008809979 -0.010283278 -0.000318880 -0.016202273 0.068343561 0.000478647 0.020341886 0.002852144 0.000527455 -0.004257815 0.006613948 -0.000008890 0.001352756 0.000142844 0.000032470 0.001961272 0.000204981 0.000041958 -0.002259251 -0.003491863 -0.000096240 -0.002462752 0.001984795 -0.000030132 -0.002891653 -0.000629373 -0.000071163 -0.003329553 -0.001013012 -0.000109698 -0.002911540 0.002907059 0.003069370 -0.002704374 0.002921297 -0.003152336 0.083863230 0.023549602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.194815480807 -742.194831800666 -0.000016319859 -742.194818716006 0.000013084660 -742.194838250826 -0.000019534820 -742.194839108257 -0.000000857431 -742.194839218744 -0.000000110487 -742.194839227439 -0.000000008695 -742.194839228584 -0.000000001146 -742.194839228618 -0.000000000034 -742.194839228608 0.000000000010 -742.194839228642 -0.000000000034 -742.194839229 11 7.387024397129e+02 -3.726037674954e+03 1.248180218930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.790872 -18.764665 -18.763473 -14.064507 -10.031651 -10.022447 -10.000667 -9.990521 -9.948699 -9.945213 -9.939120 -9.937856 -9.937442 -9.932837 -9.928821 -9.919328 -0.987301 -0.975099 -0.954425 -0.886047 -0.815359 -0.763298 -0.716647 -0.712208 -0.688268 -0.644572 -0.604174 -0.595168 -0.550036 -0.541825 -0.510363 -0.479419 -0.465365 -0.443218 -0.440384 -0.431347 -0.420218 -0.408323 -0.406869 -0.399757 -0.383309 -0.377493 -0.369233 -0.368517 -0.364523 -0.358017 -0.342044 -0.337270 -0.326978 -0.301841 -0.261469 -0.254896 -0.246704 -0.231128 -0.227904 -0.214820 -0.156301 -0.089556 -0.072522 -0.038707 -0.014670 0.031706 0.051640 0.085026 0.093875 0.104674 0.112548 0.115379 0.124702 0.131272 0.140305 0.145126 0.157110 0.165372 0.171285 0.172072 0.188371 0.196495 0.200251 0.216549 0.228779 0.241185 0.243586 0.246729 0.259741 0.263692 0.265006 0.279969 0.285783 0.295106 0.298556 0.300886 0.310370 0.324402 0.332587 0.343598 0.343682 0.350628 0.354689 0.359956 0.367199 0.370957 0.385375 0.394837 0.395456 0.405981 0.418426 0.430941 0.439431 0.463070 0.474836 0.480771 0.488899 0.501319 0.532601 0.536563 0.540350 0.549789 0.568288 0.569864 0.599635 0.603377 0.636964 0.646212 0.679535 0.685852 0.715817 0.728466 0.745432 0.772579 0.781859 0.783118 0.807701 0.819264 0.843205 0.851704 0.891473 0.906714 0.920368 0.927798 0.960803 0.971754 0.988317 1.006898 1.036823 1.049928 1.067662 1.078963 1.092881 1.120643 1.132004 1.143193 1.192958 1.221547 1.244595 1.287398 1.365603 1.424933 1.455333 1.629340 1.661024 1.716879 22.226552 22.390487 22.447028 22.544970 22.552875 22.560627 22.595292 22.609676 22.666153 22.684481 22.714915 22.761323 31.472111 41.511144 41.519725 41.551207 29.117096 29.117162 29.117249 22.043966 15.958627 15.954015 15.954990 15.954906 15.952050 15.952300 15.955674 15.955156 15.954554 15.953940 15.952514 15.954771 2.484847 2.550880 2.605885 2.202249 1.553970 1.622691 1.625474 1.690460 1.603139 1.793244 1.606059 1.519739 1.637305 1.530625 1.433188 1.550856 1.704193 1.515367 1.494760 1.134066 1.510547 1.138994 1.312539 1.681214 1.914524 1.511600 1.375663 1.906569 1.990322 1.366917 1.540518 1.330804 1.617684 1.862658 1.451363 1.297966 2.350265 1.686207 2.406228 2.390673 1.957066 1.627612 1.663896 1.912738 1.993352 1.817740 1.412749 1.370029 1.277711 1.606923 1.166602 2.065042 1.241024 1.402590 1.394825 1.418557 1.894776 1.183192 1.732491 1.738611 1.262367 1.329741 1.531500 2.259771 1.217192 1.215560 1.204724 1.731348 1.607779 1.268994 1.631457 1.839992 1.313618 1.279303 1.988750 2.398187 1.664393 1.745835 1.805095 1.423970 1.968882 2.041493 1.404243 2.205859 1.897477 2.000072 1.490648 2.046204 1.514298 2.096437 2.309939 2.479137 1.418681 2.828935 3.070741 1.531755 2.736788 2.502667 2.739378 2.174720 1.679174 2.049661 2.031633 2.063160 3.147780 2.349889 2.530037 2.714999 2.141770 2.676676 2.702424 2.646923 2.391295 2.650247 2.597589 2.566445 2.456630 2.493467 2.603756 2.781966 2.519779 2.890689 2.841330 2.924122 2.751607 2.897491 2.909426 2.877398 2.527785 2.712794 2.708785 2.892692 2.915668 2.930907 2.678436 2.916628 2.799318 2.588802 3.015716 2.770139 3.122059 3.579038 2.966067 5.060331 5.098630 5.234738 57.416864 57.405209 57.410791 57.405690 57.402552 57.413329 57.387360 57.395648 57.400121 57.399189 57.386922 57.381929 80.073073 105.845988 105.845096 105.840995 7.387024397129D+02 PT1178.100S Wed Jan 3 20:00:23 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.172196 -0.159012 -0.196692 -0.455754 0.331291 0.244297 0.370564 -0.193719 -0.016194 -0.485793 -0.368459 -0.368352 -0.233110 -0.225034 0.243597 -0.814348 0.328412 0.283958 0.289372 0.344901 0.243758 0.244113 0.266154 0.248969 0.249275 0.00000 -10.02245 -10.00067 -9.99052 -9.94870 -9.94521 -9.93912 -9.93786 -9.93744 -9.93284 -9.92882 -9.91933 -0.98730 -0.97510 -0.95443 -0.88605 -0.81536 -0.76330 -0.71665 -0.71221 -0.68827 -0.64457 -0.60417 -0.59517 -0.55004 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168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13254 0.85914 0.97471 0.87948 1.31252 1.07677 0.97115 0.42155 0.23225 0.36236 1.13257 0.85910 0.97972 0.87015 1.34365 1.06520 0.94068 0.43550 0.22437 0.34950 1.13253 0.85917 0.97642 0.86246 1.33293 1.04445 0.99562 0.44283 0.21109 0.37489 1.15915 0.83109 0.82661 0.74334 0.96845 1.01687 1.13778 0.07557 0.20038 0.46515 1.17431 0.81377 0.75129 0.47212 0.90285 0.92663 0.79204 -0.13497 -0.27765 0.23438 1.17437 0.81374 0.75476 0.48851 0.92561 0.91051 0.76556 -0.04140 -0.27281 0.21692 1.17441 0.81394 0.76652 0.33940 0.83080 0.95056 0.78507 -0.07400 -0.16789 0.21208 1.17456 0.81363 0.78566 0.41234 0.94378 0.85766 0.68563 0.22685 0.11196 0.18711 1.17455 0.81374 0.78643 0.37061 0.93246 0.86297 0.69765 0.12353 0.03772 0.19093 1.17435 0.81394 0.75142 0.59628 0.93412 0.93276 0.75518 0.15701 0.14713 0.21777 1.17439 0.81398 0.75690 0.55914 0.91957 0.96076 0.72604 0.04435 0.19388 0.21329 1.17439 0.81398 0.75632 0.56255 0.91364 0.96864 0.72683 0.04733 0.18938 0.21143 1.17442 0.81412 0.75704 0.53857 0.93341 0.92807 0.74027 0.07381 0.03206 0.23705 1.17444 0.81411 0.75910 0.54052 0.94905 0.91634 0.72915 0.14124 -0.03933 0.23531 1.17460 0.81415 0.79704 0.24995 0.87110 0.87092 0.72059 0.08710 0.03339 0.15921 1.17418 0.81431 0.72487 0.72637 0.89648 0.91809 0.92932 0.18801 0.21349 0.20292 0.49892 0.16704 0.51050 0.20250 0.50881 0.19753 0.47763 0.16789 0.51455 0.24274 0.51442 0.24281 0.50445 0.22642 0.50378 0.25208 0.50371 0.25172 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.222472 -0.200445 -0.232382 -0.424390 0.345223 0.264219 0.369113 -0.199193 0.009410 -0.479963 -0.362307 -0.364486 -0.228821 -0.219934 0.221961 -0.788034 0.334041 0.287006 0.293654 0.354473 0.242710 0.242772 0.269134 0.244137 0.244573 0.00000 -4.84289303e-01 1.80621079e+00 1.21031562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2309 4.5909 0.0308 4.7532 -69.4780 -105.6996 -93.0613 8.1200 0.5975 0.1260 19.9349 -16.2866 -3.6483 8.1200 0.5975 0.1260 -50.5581 39.8319 -4.8799 -18.1960 61.4009 -1.9228 5.1840 1.2740 -1.9005 1.3049 -3511.0523 -1325.2931 -103.6228 176.7581 -29.9800 -61.3861 -9.0919 -48.3738 -6.2345 -850.1751 -730.8577 -211.3435 3.6978 -16.1182 2.6273 0 -742.1948392 3.478E-9 3.232E-5 14.8211335,-12.1087192,-2.7124143,6.0370067,0.4442335,0.0936503 C01 [X(C12H9N1O3)] -0.4842893 1.8062108 0.0121032 @ 0.000015885 0.000041732 -0.000009110 -0.000015748 -0.000008695 0.000028968 0.000000919 -0.000092106 0.000026863 0.000081950 -0.000059171 0.000011830 -0.000002053 0.000028980 0.000001767 -0.000001688 -0.000018147 0.000022944 -0.000032833 0.000008716 -0.000002793 0.000014006 -0.000068148 0.000003859 -0.000020284 0.000035977 -0.000056300 0.000019839 -0.000027506 0.000021506 0.000025275 -0.000000094 -0.000004467 0.000022512 -0.000000099 0.000007266 -0.000011330 0.000013217 -0.000000429 -0.000012823 0.000012163 0.000002059 -0.000069806 0.000151431 -0.000074820 -0.000006456 -0.000060117 0.000021379 -0.000002878 0.000012687 0.000006621 0.000008363 0.000006181 -0.000004767 -0.000004616 0.000004430 0.000007299 -0.000012846 0.000007927 0.000003150 -0.000000338 0.000013237 -0.000001401 -0.000006887 0.000010158 0.000003737 0.000012117 -0.000022103 -0.000001734 0.000003256 0.000010570 -0.000000414 -0.000003539 -0.000001219 -0.000013015 206.1332999999999 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231086 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5835.inp" -scrdir="/scratch/" chk=000231086-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 000231086 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000037 0.012203 0.003824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.360906e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.9601599101 178 420 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484088 0.000000 4.944295 4.910490 0.000000 2.642990 4.870656 2.339919 0.000000 2.425774 3.701506 5.473464 3.764489 0.000000 3.696978 2.419085 5.453230 4.293041 1.425309 0.000000 2.401688 3.639562 2.946889 1.396404 2.563446 2.907097 0.000000 1.276265 4.209375 4.410910 2.402489 1.480387 2.518248 1.509686 0.000000 4.208026 1.276169 4.351867 3.811374 2.544490 1.504364 2.484406 2.933210 0.000000 3.657972 2.389137 2.931826 2.485794 2.931016 2.555990 1.381378 2.523821 1.469515 0.000000 2.885739 4.880937 6.809923 4.909325 1.417438 2.463122 3.865459 2.506842 3.843754 4.348362 0.000000 4.875984 2.861726 6.776645 5.705284 2.452710 1.412529 4.319326 3.808918 2.524565 3.846263 2.833909 0.000000 4.294077 5.108196 7.903797 6.178704 2.447428 2.835484 5.010669 3.799835 4.339840 5.206776 1.409677 2.453915 0.000000 5.114084 4.273321 7.888460 6.510612 2.825433 2.447917 5.191492 4.305815 3.823585 5.003904 2.448369 1.412347 1.417529 0.000000 4.026774 5.390139 1.261548 1.406490 5.057159 5.365311 2.520957 3.774241 4.561071 3.096517 6.273518 6.762312 7.498681 7.707252 0.000000 4.669381 6.909349 2.459684 2.455130 6.206908 6.716976 3.811403 4.794022 6.038919 4.587959 7.277990 8.128075 8.593600 8.965727 1.523827 0.000000 4.555015 2.634108 2.276863 2.790268 4.022342 3.536001 2.157692 3.523292 2.201136 1.091822 5.439771 4.718335 6.266696 5.965865 2.871469 4.389473 0.000000 2.553642 5.832747 7.105289 4.986946 2.166565 3.445437 4.195125 2.696448 4.709483 4.958726 1.094578 3.928240 2.189804 3.450327 6.391622 7.198339 6.038354 0.000000 5.821721 2.511708 7.047730 6.311321 3.433936 2.156918 4.916782 4.673282 2.699167 4.158051 3.928167 1.094523 3.456489 2.195066 7.220284 8.660911 4.844025 5.022301 0.000000 2.099034 5.665769 3.248764 1.031984 3.867629 4.698025 2.031210 2.389882 4.510784 3.334311 4.780347 6.080645 6.142154 6.691487 2.111399 2.571327 3.785148 4.630643 6.816271 0.000000 4.962967 6.180509 8.913681 7.081801 3.440518 3.930345 5.989377 4.679793 5.434692 6.274989 2.175000 3.444430 1.094874 2.181545 8.436979 9.450874 7.343476 2.528637 4.363482 6.937657 0.000000 6.188726 4.933408 8.890710 7.591092 3.920657 3.439025 6.257099 5.401036 4.699156 5.976590 3.439203 2.176069 2.180636 1.095225 8.764546 10.045435 6.886595 4.357136 2.533472 7.786454 2.510017 0.000000 5.738312 7.404593 2.579842 3.376021 7.135097 7.511791 4.645330 5.769182 6.672812 5.203310 8.271694 8.909796 9.554676 9.836578 2.147500 1.099047 4.789460 8.248329 9.351374 3.640462 10.446596 10.901150 0.000000 4.587693 7.345680 3.184115 2.752390 6.318068 6.951672 4.097555 4.881571 6.407721 5.007190 7.284900 8.353180 8.629191 9.099598 2.181400 1.105596 4.930136 7.108545 8.951221 2.608828 9.430578 10.184508 1.794289 0.000000 4.597824 7.345695 3.179401 2.756958 6.325484 6.956852 4.101553 4.889185 6.409706 5.008000 7.294300 8.358816 8.638424 9.107190 2.180853 1.105608 4.927701 7.119328 8.955462 2.617649 9.440833 10.192147 1.794078 1.787437 0.000000 C12H9NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,14,13,12,11,10,15,6,5,7,9,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:25O1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s4;s1s5s7;s2s6;s7s9;s5;s6;s11;s12s13;s3s4;s15;s10;s11;s12;s4;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1196737 0.3278946 0.2540326 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= 6555 NPrTT= 34293 LenC2= 5900 LenP2D= 20056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.856655279239 -741.823727517394 0.032927761844 -740.056361204321 1.767366313073 -741.890474946568 -1.834113742247 -742.089934590994 -0.199459644426 -742.004583676579 0.085350914416 -742.142320575379 -0.137736898801 -742.191941897472 -0.049621322093 -742.194251312145 -0.002309414673 -742.194868301006 -0.000616988861 -742.194880587506 -0.000012286500 -742.194884495065 -0.000003907558 -742.194866136619 0.000018358446 -742.194837673771 0.000028462848 -742.194865294969 -0.000027621198 -742.194867781808 -0.000002486838 -742.194867785483 -0.000000003675 -742.194867793484 -0.000000008001 -742.194867794276 -0.000000000792 -742.194867794427 -0.000000000151 -742.194867794428 -0.000000000001 -742.194867794 21 7.387022830878e+02 -3.726037296842e+03 1.248179986050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781524. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 8.14D+02 1.31D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 2.82D+02 2.74D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.26D+00 1.07D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 6.60D-04 2.63D-03. 65 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 1.31D-07 4.76D-05. 15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.25D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 3.56D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.898 -10.989 170.639 0.058 -0.013 60.514 423.643 -82.714 531.508 0.170 -0.054 91.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.400S Wed Jan 3 20:05:47 2018 -18.79087 -18.76467 -18.76348 -14.06451 -10.03165 -10.02245 -10.00067 -9.99053 -9.94870 -9.94522 -9.93912 -9.93786 -9.93745 -9.93284 -9.92883 -9.91933 -0.98730 -0.97510 -0.95443 -0.88605 -0.81536 -0.76330 -0.71665 -0.71221 -0.68827 -0.64457 -0.60418 -0.59517 -0.55004 -0.54183 -0.51037 -0.47942 -0.46537 -0.44322 -0.44039 -0.43135 -0.42022 -0.40833 -0.40687 -0.39976 -0.38331 -0.37749 -0.36923 -0.36852 -0.36453 -0.35802 -0.34205 -0.33727 -0.32698 -0.30184 -0.26147 -0.25490 -0.24670 -0.23113 -0.22791 -0.21482 -0.15630 -0.08956 -0.07252 -0.03871 -0.01467 0.03170 0.05164 0.08502 0.09387 0.10466 0.11254 0.11538 0.12470 0.13127 0.14030 0.14512 0.15711 0.16537 0.17128 0.17206 0.18836 0.19649 0.20025 0.21654 0.22875 0.24118 0.24357 0.24671 0.25974 0.26367 0.26500 0.27997 0.28578 0.29509 0.29856 0.30088 0.31037 0.32439 0.33257 0.34360 0.34368 0.35062 0.35468 0.35994 0.36716 0.37096 0.38537 0.39483 0.39545 0.40597 0.41842 0.43093 0.43943 0.46307 0.47483 0.48078 0.48890 0.50131 0.53260 0.53656 0.54035 0.54979 0.56829 0.56986 0.59963 0.60337 0.63697 0.64622 0.67953 0.68585 0.71581 0.72846 0.74544 0.77258 0.78186 0.78312 0.80771 0.81927 0.84321 0.85170 0.89147 0.90672 0.92037 0.92780 0.96081 0.97174 0.98830 1.00688 1.03682 1.04993 1.06766 1.07897 1.09286 1.12065 1.13200 1.14319 1.19295 1.22154 1.24459 1.28739 1.36559 1.42493 1.45534 1.62933 1.66102 1.71688 22.22655 22.39048 22.44702 22.54497 22.55287 22.56062 22.59529 22.60967 22.66615 22.68448 22.71491 22.76132 31.47211 41.51114 41.51972 41.55121 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.222474 -0.200434 -0.232364 -0.424367 0.345194 0.264169 0.369041 -0.199153 0.009444 -0.479919 -0.362316 -0.364468 -0.228822 -0.219929 0.221909 -0.788025 0.334035 0.287017 0.293657 0.354474 0.242714 0.242777 0.269130 0.244137 0.244574 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 O O O N C C C C C C C C C C C C -0.222474 -0.200434 -0.232364 -0.069894 0.345194 0.264169 0.369041 -0.199153 0.009444 -0.145883 -0.075300 -0.070811 0.013892 0.022849 0.221909 -0.030184 0.00000 -4.50844547e-01 -1.81486311e+00 -1.42070372e-03 2.33898123e+02 -1.09894617e+01 1.70638507e+02 5.75835418e-02 -1.25225414e-02 6.05137055e+01 -50.1860 -0.0007 0.0003 0.0003 5.5621 10.5619 15.7028 46.3966 77.7714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.1337 46.3534 77.7707 114.5141 119.4019 129.5977 182.1044 227.2179 244.4243 267.4259 307.5171 372.5483 398.1517 441.9001 446.6768 452.3295 500.1982 519.1289 586.6173 591.0299 644.3387 673.0555 698.2797 717.0867 731.9800 795.9004 800.8792 816.5473 839.9737 904.6722 920.6068 944.9845 968.1918 995.8418 1004.3944 1015.2391 1036.3105 1036.4812 1073.3945 1115.5631 1172.8471 1200.3666 1221.9440 1233.9572 1268.3145 1312.6867 1328.0319 1381.9558 1400.4461 1442.8675 1446.5227 1465.3104 1469.5336 1490.5706 1530.0307 1549.5115 1585.1538 1608.3342 1620.7589 1640.0058 2992.7126 3077.5103 3139.0304 3140.4450 3152.9288 3163.2384 3173.2765 3196.1069 3400.8221 1.0333 6.8818 4.4509 8.3807 5.1668 4.9030 5.8179 4.8563 7.2523 5.4786 5.5089 10.7364 3.5601 4.5812 5.7560 10.5699 3.8530 5.7991 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