Gaussian 09 GINC-KIMIK2026 CBGUSER 000290244 EM64L-G09RevD.01 9-Apr-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 196.12189999999993 0 1 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22800.inp" -scrdir="/scratch/" chk=000290244.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 000290244 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 11 12 12 12 14 14 14 8 12 13 8 10 10 22 23 13 24 25 15 10 11 13 9 11 15 16 14 17 18 19 20 21 1.3418 1.4873 1.2345 1.3534 1.3917 1.3614 1.0313 1.0097 1.3916 1.002 1.0103 1.1575 1.444 1.3994 1.4722 1.4374 1.3957 1.4174 1.0955 1.5108 1.1029 1.1029 1.097 1.1002 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 22 13 13 24 10 10 11 1 1 3 8 8 11 3 3 4 7 7 9 1 1 1 14 14 17 2 2 5 12 12 12 19 19 20 1 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 10 22 23 23 24 25 25 11 13 13 3 9 9 11 15 15 4 7 7 9 16 16 14 17 18 17 18 18 5 7 7 19 20 21 20 21 21 118.3294 118.176 120.5443 120.8548 118.6009 124.2953 118.923 116.7817 117.7534 118.9795 123.2671 119.7383 116.5859 123.6758 117.0523 121.369 121.5787 115.4546 121.5898 122.9556 121.7527 120.0473 118.2 102.0709 107.6587 107.6652 114.0378 114.0337 110.6347 117.3993 123.1731 119.4275 111.2304 111.6342 111.6465 107.8912 107.8964 106.3052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 6 6 15 15 9 9 14 14 -1 -2 180.5801 estimate D2E/DX2|estimate D2E/DX2 180.0003 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 12 12 8 8 8 10 10 8 8 22 22 23 23 24 24 25 25 11 11 13 13 10 10 13 13 10 10 11 11 1 1 3 3 8 8 15 15 1 1 1 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 12 12 12 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 3 9 14 17 18 1 9 4 7 3 7 3 7 2 7 2 7 3 4 3 4 9 16 9 16 2 5 2 5 11 15 11 15 7 16 7 16 19 20 21 19 20 21 19 20 21 0.0008 -179.994 179.9756 -59.6781 59.631 179.9958 -0.0097 -179.9874 0.0078 -179.973 0.0318 -0.0382 179.9666 -179.9901 0.006 0.0025 179.9987 0.0004 179.9954 -179.9989 -0.004 -0.0073 179.9877 179.992 -0.0129 -0.0438 179.9603 179.9569 -0.0391 179.9977 -0.0015 0.0031 -179.9961 0.0057 -179.9894 -179.995 0.0098 -179.8172 -59.2443 59.5948 64.3948 -175.0323 -56.1932 -64.0233 56.5496 175.3887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 150 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= 6105 NPrTT= 31720 LenC2= 5530 LenP2D= 18749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.42D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00616 0.01071 0.01457 0.01588 0.01620 0.01768 0.01801 0.01802 0.01848 0.01952 0.01977 0.02112 0.02114 0.02196 0.02202 0.02461 0.05478 0.05490 0.05722 0.05852 0.07380 0.08920 0.10849 0.12428 0.13408 0.15120 0.15885 0.16000 0.16001 0.16005 0.16114 0.16144 0.22089 0.22578 0.24006 0.24562 0.24903 0.25000 0.25021 0.25115 0.25292 0.28587 0.31608 0.31946 0.33319 0.33361 0.33527 0.33665 0.34023 0.34193 0.35313 0.37321 0.39468 0.40896 0.42637 0.43136 0.45078 0.45779 0.45973 0.46522 0.47054 0.47527 0.51999 0.52620 0.56778 0.72648 0.80562 1.16140 RFO step: Lambda=-1.00738152D-06. 1 2 3 0.00096376 0.00000304 0.00000000 0.00000288 0.00000001 0.00000001 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 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 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 2.59458 2.82687 2.43106 2.53663 2.60082 2.57287 1.95538 1.92447 2.61228 1.92026 1.92580 2.26295 2.74496 2.67052 2.81211 2.72051 2.67018 2.70045 2.06848 2.88094 2.08775 2.08773 2.08871 2.08450 2.08450 2.05586 2.08633 2.03670 2.06968 2.17680 2.16631 2.04151 2.07536 2.03491 2.09272 2.15555 2.09458 2.03268 2.15593 2.03154 2.12510 2.12654 2.03366 2.12673 2.12279 2.13093 2.11307 2.03919 1.85180 1.88969 1.88996 1.96990 1.96993 1.88937 2.07573 2.13273 2.07473 1.91376 1.93605 1.93601 1.89318 1.89319 1.89056 3.15758 3.13578 -0.00040 3.14145 3.13955 -1.02455 1.02029 -3.14123 0.00009 -3.14118 0.00073 3.14123 -0.00068 0.00008 3.14135 -3.13916 0.00216 -0.00008 3.14125 -0.00119 3.14074 3.14045 -0.00081 0.00088 -3.14035 -3.14076 0.00120 0.00401 -3.13731 -3.13754 0.00433 3.14095 -0.00062 -0.00038 3.14124 -0.00014 3.14110 3.14142 -0.00052 3.14077 -1.05179 1.05016 1.07401 -3.11855 -1.01660 -1.07532 1.01530 3.11726 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00007 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00053 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00018 -0.00005 -0.00003 -0.00008 0.00004 -0.00011 0.00001 0.00000 -0.00006 -0.00007 0.00003 -0.00010 -0.00006 0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00001 0.00004 -0.00008 -0.00008 0.00003 0.00001 0.00001 -0.00007 0.00006 -0.00010 0.00007 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00006 -0.00006 0.00004 -0.00007 0.00003 -0.00006 0.00005 0.00001 -0.00004 0.00016 -0.00012 0.00015 -0.00010 -0.00011 0.00004 0.00003 -0.00002 0.00008 -0.00013 0.00005 0.00007 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00085 0.00563 0.00000 -0.00007 0.00018 0.00025 0.00011 -0.00008 0.00000 -0.00006 -0.00010 0.00004 0.00009 0.00001 0.00005 -0.00033 -0.00051 0.00001 -0.00018 0.00020 0.00015 0.00014 0.00010 -0.00021 -0.00023 -0.00015 -0.00017 -0.00077 -0.00057 -0.00083 -0.00064 0.00007 0.00006 0.00000 -0.00001 0.00012 0.00014 0.00012 0.00014 0.00023 0.00022 0.00023 0.00024 0.00022 0.00023 0.00021 0.00020 0.00021 -0.00004 -0.00024 0.00009 0.00005 0.00011 -0.00004 0.00017 -0.00003 -0.00004 0.00008 0.00009 -0.00005 0.00009 0.00004 -0.00023 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00006 0.00009 0.00010 0.00010 -0.00001 0.00000 0.00009 -0.00010 0.00014 -0.00012 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00009 0.00006 -0.00002 0.00008 -0.00006 0.00018 -0.00008 -0.00010 0.00001 -0.00023 0.00021 -0.00016 0.00015 0.00017 -0.00007 -0.00005 -0.00002 -0.00004 0.00008 -0.00003 -0.00006 0.00004 0.00000 0.00004 0.00003 -0.00006 -0.00015 0.00021 0.00006 -0.00002 -0.00020 -0.00029 -0.00014 0.00003 0.00012 0.00015 0.00019 -0.00024 -0.00028 -0.00003 -0.00007 0.00079 0.00077 0.00017 0.00016 -0.00036 -0.00032 -0.00031 -0.00026 0.00023 0.00041 0.00017 0.00035 0.00105 0.00107 0.00111 0.00113 -0.00016 -0.00016 -0.00025 -0.00025 0.00005 -0.00012 0.00006 -0.00012 -0.00039 -0.00035 -0.00039 -0.00044 -0.00040 -0.00043 -0.00031 -0.00028 -0.00031 0.00002 -0.00006 0.00004 0.00002 0.00003 0.00000 0.00006 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00014 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00012 -0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00005 0.00001 0.00005 -0.00008 0.00004 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00012 -0.00003 -0.00009 -0.00003 -0.00007 0.00010 0.00000 0.00005 0.00006 -0.00004 -0.00002 -0.00004 0.00004 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00070 0.00584 0.00006 -0.00009 -0.00002 -0.00004 -0.00003 -0.00005 0.00012 0.00010 0.00009 -0.00020 -0.00019 -0.00002 -0.00002 0.00046 0.00026 0.00018 -0.00002 -0.00016 -0.00017 -0.00016 -0.00017 0.00002 0.00018 0.00002 0.00018 0.00029 0.00050 0.00028 0.00050 -0.00009 -0.00010 -0.00025 -0.00026 0.00017 0.00002 0.00018 0.00002 -0.00016 -0.00014 -0.00016 -0.00020 -0.00017 -0.00020 -0.00010 -0.00008 -0.00010 2.59460 2.82681 2.43110 2.53665 2.60085 2.57287 1.95544 1.92445 2.61224 1.92028 1.92582 2.26293 2.74495 2.67050 2.81197 2.72053 2.67016 2.70044 2.06850 2.88096 2.08774 2.08773 2.08869 2.08451 2.08452 2.05598 2.08632 2.03672 2.06971 2.17676 2.16636 2.04146 2.07536 2.03496 2.09264 2.15558 2.09462 2.03264 2.15592 2.03156 2.12511 2.12652 2.03378 2.12671 2.12270 2.13090 2.11300 2.03929 1.85179 1.88974 1.89002 1.96986 1.96991 1.88933 2.07576 2.13268 2.07474 1.91376 1.93606 1.93601 1.89319 1.89319 1.89054 3.15827 3.14161 -0.00033 3.14136 3.13953 -1.02459 1.02027 -3.14128 0.00021 -3.14108 0.00082 3.14103 -0.00087 0.00005 3.14134 -3.13870 0.00242 0.00010 3.14122 -0.00135 3.14057 3.14029 -0.00098 0.00090 -3.14017 -3.14074 0.00138 0.00429 -3.13681 -3.13725 0.00483 3.14086 -0.00072 -0.00063 3.14098 0.00003 3.14111 -3.14158 -0.00049 3.14061 -1.05193 1.05000 1.07382 -3.11872 -1.01680 -1.07542 1.01522 3.11715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000055 0.007748 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618650e-06 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 1 1 2 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 11 12 12 12 14 14 14 8 12 13 8 10 10 22 23 13 24 25 15 10 11 13 9 11 15 16 14 17 18 19 20 21 1.373 1.4959 1.2865 1.3423 1.3763 1.3615 1.0347 1.0184 1.3824 1.0162 1.0191 1.1975 1.4526 1.4132 1.4881 1.4396 1.413 1.429 1.0946 1.5245 1.1048 1.1048 1.1053 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 10 10 22 13 13 24 10 10 11 1 1 3 8 8 11 3 3 4 7 7 9 1 1 1 14 14 17 2 2 5 12 12 12 19 19 20 1 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 10 22 23 23 24 25 25 11 13 13 3 9 9 11 15 15 4 7 7 9 16 16 14 17 18 17 18 18 5 7 7 19 20 21 20 21 21 117.7918 119.5377 116.6945 118.5841 124.7214 124.1206 116.97 118.9093 116.592 119.9043 123.5037 120.0108 116.4638 123.5255 116.3988 121.7592 121.842 116.5202 121.8529 121.6269 122.0931 121.07 116.837 106.1001 108.2714 108.2865 112.8668 112.8687 108.2528 118.9303 122.1965 118.8731 109.6504 110.9273 110.9255 108.4712 108.4716 108.3213 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 6 15 9 14 -1 180.9158 -DE/DX|=|0.0001 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 12 12 8 8 8 10 10 8 8 22 22 23 23 24 24 25 25 11 11 13 13 10 10 13 13 10 10 11 11 1 1 3 3 8 8 15 15 1 1 1 17 17 17 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 8 8 12 12 12 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 3 9 14 17 18 1 9 4 7 3 7 3 7 2 7 2 7 3 4 3 4 9 16 9 16 2 5 2 5 11 15 11 15 7 16 7 16 19 20 21 19 20 21 19 20 -0.0227 179.992 179.8832 -58.7024 58.4584 -179.9793 0.005 -179.9764 0.0417 179.9792 -0.0389 0.0043 179.9863 -179.8608 0.1238 -0.0044 179.9802 -0.0681 179.9509 179.9344 -0.0466 0.0503 -179.9288 -179.9524 0.0685 0.2297 -179.7544 -179.7676 0.2484 179.963 -0.0356 -0.0218 179.9796 -0.0082 179.9717 -180.0096 -0.0297 179.9529 -60.2633 60.1698 61.5365 -178.6797 -58.2466 -61.6111 58.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.12189999999993 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328447 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2.815880 6.936461 2.671629 0.000000 2.120045 6.809042 2.680931 4.531232 7.485263 5.582521 5.043510 2.722971 4.072816 3.970291 5.033267 1.104787 6.407218 2.203117 4.768372 6.040690 0.000000 2.120236 6.805758 2.677467 4.527094 7.480619 5.586254 5.040353 2.721506 4.072045 3.966656 5.031453 1.104780 6.403442 2.203135 4.769075 6.039421 1.790439 0.000000 3.388554 9.131891 4.875107 6.815980 9.673694 6.464400 7.237938 4.578305 5.778512 6.238395 6.991789 2.163138 8.666035 1.105296 6.010718 7.909091 2.553001 2.553500 0.000000 2.665105 8.860343 4.660978 6.848581 9.035994 5.126702 6.728688 3.971561 4.888721 6.002520 6.210098 2.177674 8.199113 1.103069 4.835319 6.997812 3.115632 2.550298 1.791927 0.000000 2.664291 8.862586 4.662740 6.851272 9.039273 5.121475 6.730589 3.972017 4.888580 6.004673 6.210882 2.177652 8.201630 1.103070 4.833596 6.998120 2.550697 3.115617 1.791933 1.788432 0.000000 5.594861 1.805059 3.256677 1.034742 3.826411 7.367607 2.606836 4.388201 4.760348 2.046986 4.000212 5.862963 2.481062 7.387062 6.178104 4.763144 5.543929 5.539956 7.848838 7.837367 7.840096 0.000000 4.717933 3.576586 2.486260 1.018384 5.309905 7.300395 3.369872 3.825558 4.720701 2.053673 4.491559 4.565808 3.929716 6.062590 6.117467 5.486863 4.158315 4.154021 6.351584 6.609629 6.612452 1.818851 0.000000 6.306752 3.240166 5.109045 4.902338 1.016159 5.452546 2.710568 5.038852 4.006579 4.152031 2.645911 7.483096 2.125884 8.714455 4.675707 2.004969 7.543388 7.538007 9.617141 8.832507 8.836417 4.598996 5.902902 0.000000 7.474684 2.476443 5.828948 4.873870 1.019089 7.130298 3.385217 6.122878 5.366866 4.596760 3.954198 8.457943 2.056028 9.819911 6.259139 3.622232 8.390944 8.386083 10.621069 10.022850 10.026383 4.227454 5.882183 1.752811 0.000000 0.9806306 0.3693713 0.2692315 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= 164 164 164 164 164 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 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= 6105 NPrTT= 31720 LenC2= 5519 LenP2D= 18646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -717.247860044117 -717.178336782985 0.069523261132 -717.409705621546 -0.231368838561 -717.461308345228 -0.051602723682 -717.522388865328 -0.061080520101 -717.525168789462 -0.002779924134 -717.526092663275 -0.000923873813 -717.526184473277 -0.000091810001 -717.526196936387 -0.000012463111 -717.526200358873 -0.000003422486 -717.526155619458 0.000044739415 -717.526155814190 -0.000000194732 -717.526155801210 0.000000012981 -717.526155888982 -0.000000087772 -717.526155896337 -0.000000007356 -717.526155896540 -0.000000000203 -717.526155896609 -0.000000000068 -717.526155896613 -0.000000000004 -717.526155897 18 7.147476963823e+02 -3.551388230473e+03 1.181094866924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.86658002e-01 1.15785519e+00 -1.52162715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012056427 -0.003863122 0.000078967 0.033367183 0.057856355 -0.007671281 0.008038350 -0.006907690 0.001438834 0.011999932 0.003966130 -0.000103725 -0.007602471 0.000280807 -0.000383958 -0.048146316 -0.073703315 0.009503577 0.001947231 0.006968146 -0.001033382 0.023600753 0.005270867 0.000256705 -0.005546206 0.003428756 -0.000798474 -0.013485059 0.004196725 -0.001262261 0.006322203 -0.006502429 0.001323046 -0.000604865 -0.006960962 0.001066732 -0.010658833 -0.049833356 0.007448773 -0.011672331 0.001512404 -0.000767622 0.041240746 0.065355548 -0.008496824 -0.002247010 0.000177551 -0.000128354 -0.000462223 0.003021171 -0.001845995 -0.000569601 0.003423895 0.000772436 -0.002655104 0.005011615 -0.000914635 0.001787599 -0.000392199 -0.003144758 0.001488313 0.000602244 0.003264275 -0.002726958 -0.009513462 0.001373351 -0.010910979 0.003172014 -0.000982281 -0.007604506 -0.011630365 0.001504847 0.007156578 0.005062671 -0.000497995 0.073703315 0.017624703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.537244392604 -717.537277377065 -0.000032984461 -717.537277835143 -0.000000458078 -717.537277930157 -0.000000095014 -717.537278011392 -0.000000081235 -717.537278012363 -0.000000000971 -717.537278012504 -0.000000000141 -717.537278012604 -0.000000000100 -717.537278012589 0.000000000016 -717.537278013 9 7.141623721576e+02 -3.534522619145e+03 1.172998772057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.813579 -18.752952 -14.038028 -14.023554 -14.015188 -14.009679 -10.028902 -10.022918 -10.011143 -9.962158 -9.955404 -9.955091 -9.946125 -9.942111 -9.896971 -1.001240 -0.963883 -0.906453 -0.847104 -0.835935 -0.829027 -0.769047 -0.727935 -0.696267 -0.619079 -0.614059 -0.580930 -0.567563 -0.535911 -0.512771 -0.505053 -0.491506 -0.462266 -0.442157 -0.441337 -0.429882 -0.408648 -0.395512 -0.379047 -0.366699 -0.361244 -0.350996 -0.345256 -0.333913 -0.309067 -0.304765 -0.298954 -0.293807 -0.278245 -0.248192 -0.244465 -0.242812 -0.229442 -0.204249 -0.091221 -0.074057 -0.019193 -0.013537 0.028552 0.046497 0.047587 0.073618 0.081366 0.085908 0.100370 0.108803 0.112014 0.131936 0.148519 0.160088 0.161139 0.175657 0.177324 0.179133 0.185884 0.188035 0.208153 0.221018 0.223299 0.233173 0.246872 0.261806 0.268252 0.269622 0.272122 0.278070 0.289948 0.290150 0.307760 0.317545 0.323628 0.332647 0.351103 0.356849 0.362458 0.367819 0.379144 0.395022 0.398450 0.399277 0.413567 0.431176 0.439713 0.442630 0.448327 0.456844 0.479205 0.479601 0.513244 0.516938 0.528418 0.534132 0.564047 0.582667 0.611177 0.613515 0.652687 0.661100 0.680016 0.692518 0.732944 0.759439 0.760441 0.783878 0.815872 0.828080 0.849448 0.859105 0.862524 0.888332 0.916337 0.941278 0.956211 0.972618 1.002332 1.014127 1.042816 1.060749 1.066560 1.068399 1.083162 1.088734 1.095961 1.109521 1.149048 1.166722 1.206411 1.269109 1.311368 1.341413 1.376034 1.392104 1.504516 1.678804 1.776680 22.249544 22.456490 22.493880 22.550556 22.587250 22.615845 22.626708 22.667387 22.742602 31.439914 31.467971 31.495786 31.552136 41.540102 41.546302 29.115347 29.117821 22.045734 22.044610 22.044778 22.048189 15.958257 15.955294 15.956729 15.959576 15.953675 15.953814 15.947927 15.953671 15.956364 2.476093 2.425830 1.958840 2.053059 2.095839 2.191931 1.764053 1.685737 1.635197 1.835402 1.634415 1.709510 1.515293 1.412513 1.469354 1.661086 1.608904 1.622535 1.131124 1.546846 1.817545 1.081889 1.471646 1.344347 2.261670 1.507796 1.229075 1.373237 1.211313 2.036915 1.346168 1.938928 1.659457 1.397428 1.937533 1.927634 2.053279 2.390604 1.649373 1.806614 1.825144 2.099294 1.886631 1.471355 2.113195 2.068296 1.408709 1.395607 1.230469 1.374077 1.266500 2.080742 1.871742 1.578453 1.228740 1.140391 1.919995 1.626852 1.727810 1.162947 1.864562 2.001058 1.920183 1.177207 1.222338 1.433872 1.132748 1.663663 1.463698 1.498965 1.325383 1.291797 1.620008 1.752677 1.303113 1.534266 1.639423 2.320175 1.425925 2.380588 1.838204 2.821969 2.244047 2.152195 1.462729 2.381665 2.265608 2.716307 1.674407 2.114825 2.451686 1.927161 2.061363 2.536464 1.839317 1.921627 2.206986 3.353799 2.185600 2.544811 2.011182 2.220580 2.074486 1.997860 2.611560 2.477303 2.215379 2.626964 2.512215 2.868828 2.738452 2.841517 2.713324 4.070808 2.808232 3.165166 2.954811 2.934387 3.000357 2.850690 2.885678 3.117343 2.827774 2.841600 2.490149 2.619572 2.804075 2.985329 2.836288 2.856946 2.759137 2.967700 2.793231 2.939155 3.478605 3.591127 3.750826 3.962047 5.156140 5.421174 57.414284 57.412228 57.404497 57.403088 57.401161 57.397407 57.395659 57.389722 57.388424 80.073593 80.069655 80.059817 80.071553 105.843949 105.842979 7.141623721576D+02 PT1170S Mon Apr 9 15:48:01 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 N N N N C C C C C C C C C H H H H H H H H H H -0.214452 -0.302425 -0.105812 -0.616670 -0.653105 -0.007208 0.141730 0.042913 0.203451 0.056714 -0.322909 -0.231848 0.198999 -0.685493 -0.241337 0.229524 0.230629 0.230588 0.211507 0.238091 0.237992 0.387325 0.320257 0.312355 0.339185 0.00000 -14.00968 -10.02890 -10.02292 -10.01114 -9.96216 -9.95540 -9.95509 -9.94613 -9.94211 -9.89697 -1.00124 -0.96388 -0.90645 -0.84710 -0.83593 -0.82903 -0.76905 -0.72794 -0.69627 -0.61908 -0.61406 -0.58093 -0.56756 -0.53591 -0.51277 -0.50505 -0.49151 -0.46227 -0.44216 -0.44134 -0.42988 -0.40865 -0.39551 -0.37905 -0.36670 -0.36124 -0.35100 -0.34526 -0.33391 -0.30907 -0.30477 -0.29895 -0.29381 -0.27825 -0.24819 -0.24446 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-1.17759 -0.61002 0.03373 -0.18683 1.68839 -0.00079 0.08776 -0.52607 -0.12575 -0.31115 -1.51521 -0.21607 -0.60962 -0.02883 0.29719 0.42953 -0.20080 0.35563 0.76682 -0.01083 -0.00069 0.21083 -0.16886 -0.02338 -0.32112 0.08057 -0.14607 -0.05127 0.02503 0.49330 0.11412 0.06162 0.04949 -0.25843 -0.05653 -0.04231 0.04409 0.00035 -0.05010 0.00164 0.01000 -0.01379 -0.01318 -0.01652 -0.03173 -0.00823 0.00575 0.00387 -0.01000 -0.01652 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85929 0.95035 0.89582 1.02607 1.13323 1.26721 0.20914 0.30792 0.44909 1.13248 0.85927 0.96368 0.87675 1.23136 1.09098 1.06490 0.41213 0.29145 0.41555 1.15958 0.83049 0.87039 0.73182 0.95739 1.09136 0.93377 -0.03440 0.20524 0.33156 1.15911 0.83122 0.82541 0.76218 1.03759 0.96359 1.14294 0.22180 0.18573 0.49052 1.15910 0.83131 0.82346 0.73537 0.98844 0.97537 1.18387 0.23440 0.17619 0.52959 1.16044 0.82964 0.95164 0.76833 0.87324 0.98826 0.84200 0.19978 0.18441 0.23522 1.17420 0.81409 0.74210 0.42662 0.88446 0.89659 0.87187 -0.06977 -0.13373 0.25207 1.17443 0.81391 0.78340 0.29926 0.80577 0.92382 0.79169 0.00763 0.17862 0.18314 1.17416 0.81408 0.74191 0.39392 0.91137 0.86897 0.89112 -0.16692 -0.06921 0.22992 1.17445 0.81399 0.77740 0.29605 0.87518 0.89319 0.76688 0.08695 0.08447 0.17690 1.17440 0.81388 0.75351 0.58919 0.92147 0.94047 0.73898 0.04539 0.11524 0.22686 1.17445 0.81418 0.75274 0.60308 0.86821 0.73116 0.97131 0.04733 0.07489 0.19074 1.17455 0.81402 0.79021 0.23617 0.90752 0.83379 0.73947 0.12359 0.01791 0.16082 1.17421 0.81435 0.72563 0.68835 0.85641 0.92691 0.93914 0.11462 0.20091 0.23425 1.17456 0.81365 0.78308 0.32230 0.83886 0.90126 0.79533 0.21750 0.17495 0.20921 0.51725 0.25509 0.51303 0.25940 0.51301 0.25938 0.50705 0.28344 0.50812 0.25663 0.50811 0.25655 0.45817 0.15067 0.48885 0.18935 0.49422 0.18385 0.48605 0.16943 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 N N N N C C C C C C C C C H H H H H H H H H H -0.230473 -0.338547 -0.077183 -0.620084 -0.637104 -0.032958 0.141503 0.038329 0.210685 0.054528 -0.319387 -0.228105 0.201943 -0.674788 -0.230707 0.227653 0.227570 0.227612 0.209507 0.235252 0.235344 0.391160 0.321799 0.321932 0.344522 0.00000 7.51249064e-01 1.08001608e+00 -1.48719585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9095 2.7451 -0.3780 3.3652 -82.0045 -87.7456 -88.8568 -25.7950 4.8238 -0.6533 4.1978 -1.5433 -2.6545 -25.7950 4.8238 -0.6533 -3.2496 26.8018 -56.9071 46.7937 -28.7922 -15.1905 -2.0123 -16.1257 -28.8145 -15.0679 -3266.6257 -1405.3426 -166.1943 -367.7729 -7.6250 -118.0407 102.8577 -82.0789 95.2573 -812.8014 -620.3912 -270.2413 7.7565 6.1538 -6.4538 0 -717.537278 6.971E-9 6.653E-5 3.1209625,-1.1474126,-1.9735499,-19.1779515,3.5863748,-0.4857123 C01 [X(C9H10N4O2)] 0.7512491 1.0800161 -0.1487196 @ 0.000005525 0.000034103 -0.000002976 -0.000024142 0.000033560 -0.000024374 0.000006615 0.000003582 0.000019133 0.000026025 -0.000037452 -0.000005214 -0.000029549 -0.000008427 -0.000000603 0.000013253 -0.000079572 -0.000230478 0.000025549 -0.000004283 0.000015092 -0.000012763 -0.000023503 -0.000036762 0.000058773 -0.000042641 -0.000176111 -0.000000106 -0.000009812 -0.000002440 -0.000025049 -0.000004937 -0.000031142 0.000007995 -0.000034307 0.000006447 -0.000027198 -0.000018965 0.000026107 -0.000023478 0.000015945 -0.000003932 -0.000047569 0.000138144 0.000444312 0.000012177 -0.000001723 0.000002706 -0.000001972 0.000008534 -0.000007085 -0.000000926 0.000007952 0.000005300 -0.000002334 0.000003206 0.000003825 -0.000001316 0.000005642 0.000004644 0.000002546 0.000000773 -0.000003536 0.000007089 0.000017037 0.000012124 0.000020277 -0.000000250 -0.000000195 0.000005904 -0.000006432 -0.000016076 0.000004676 0.000003826 0.000001236 196.12189999999993 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000290244 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4166.inp" -scrdir="/scratch/" chk=000290244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290244 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000443 0.000071 0.022189 0.005015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.958423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.8241855359 170 400 170 54 54 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 0 196.12189999999993 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.409255 0.000000 2.351715 4.278776 0.000000 4.679702 2.631860 2.328364 0.000000 6.483461 2.299224 4.943702 4.291856 0.000000 3.590446 7.296062 4.897271 6.801276 6.156232 0.000000 4.177942 2.430950 2.472697 2.457191 2.472247 4.930108 0.000000 1.372993 5.060046 1.342328 3.562975 5.142717 3.605237 2.805414 0.000000 2.391512 4.903721 2.451329 4.176238 4.348752 2.626424 2.472938 1.439633 0.000000 3.609083 2.902766 1.376297 1.361506 3.793751 5.441969 1.452569 2.348957 2.815958 0.000000 3.661260 3.723337 2.813077 3.702143 2.935849 3.572733 1.413177 2.424454 1.412996 2.438191 0.000000 1.495913 7.024416 2.746583 4.849100 7.512723 5.037813 5.074995 2.457264 3.765414 4.121715 4.881668 0.000000 5.664832 1.286461 3.818088 2.911357 1.382358 6.106112 1.488107 4.291912 3.854298 2.545533 2.556004 6.508798 0.000000 2.413878 8.512284 4.237338 6.373537 8.846483 5.359163 6.462288 3.704952 4.794380 5.612666 6.071104 1.524527 7.926878 0.000000 2.803681 6.185970 3.748518 5.603997 5.254347 1.197500 3.785097 2.506056 1.429018 4.244497 2.483792 4.299434 5.039765 4.929029 0.000000 4.528902 4.094793 3.906887 4.628950 2.644714 3.512042 2.189020 3.409416 2.142702 3.451050 1.094591 5.849038 2.815880 6.936461 2.671629 0.000000 2.120045 6.809042 2.680930 4.531232 7.485264 5.582521 5.043510 2.722970 4.072817 3.970291 5.033267 1.104787 6.407217 2.203117 4.768372 6.040690 0.000000 2.120236 6.805758 2.677467 4.527094 7.480619 5.586254 5.040352 2.721506 4.072045 3.966656 5.031453 1.104780 6.403442 2.203135 4.769075 6.039422 1.790439 0.000000 3.388554 9.131891 4.875107 6.815981 9.673695 6.464400 7.237939 4.578305 5.778512 6.238396 6.991790 2.163138 8.666035 1.105297 6.010718 7.909092 2.553001 2.553501 0.000000 2.665105 8.860343 4.660977 6.848581 9.035994 5.126702 6.728688 3.971561 4.888721 6.002519 6.210098 2.177673 8.199113 1.103068 4.835318 6.997812 3.115632 2.550297 1.791928 0.000000 2.664292 8.862586 4.662740 6.851272 9.039273 5.121474 6.730590 3.972017 4.888581 6.004674 6.210883 2.177653 8.201630 1.103071 4.833595 6.998120 2.550698 3.115617 1.791934 1.788432 0.000000 5.594861 1.805059 3.256677 1.034742 3.826410 7.367607 2.606835 4.388201 4.760348 2.046986 4.000212 5.862963 2.481062 7.387062 6.178104 4.763144 5.543928 5.539956 7.848838 7.837367 7.840096 0.000000 4.717933 3.576587 2.486261 1.018384 5.309906 7.300395 3.369872 3.825558 4.720702 2.053674 4.491559 4.565808 3.929716 6.062590 6.117467 5.486863 4.158314 4.154022 6.351585 6.609629 6.612452 1.818851 0.000000 6.306751 3.240166 5.109045 4.902338 1.016160 5.452545 2.710568 5.038852 4.006578 4.152030 2.645911 7.483096 2.125884 8.714455 4.675707 2.004968 7.543388 7.538006 9.617141 8.832506 8.836417 4.598996 5.902903 0.000000 7.474684 2.476442 5.828948 4.873870 1.019088 7.130298 3.385217 6.122878 5.366865 4.596759 3.954198 8.457943 2.056028 9.819910 6.259139 3.622232 8.390944 8.386083 10.621069 10.022850 10.026383 4.227453 5.882183 1.752811 0.000000 C9H10N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:14,12,11,15,9,7,10,13,8,6,4,5,3,2,1/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.1,13.2,14.1/rA:25OO1N2NNN1C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;;;;;s1s3;s8;s3s4s7;s7s9;s1;s2s5s7;s12;s6s9;s11;s12;s12;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9806307 0.3693713 0.2692315 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= 6105 NPrTT= 31720 LenC2= 5519 LenP2D= 18646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -717.266510603572 -717.143592412503 0.122918191069 -717.405004787541 -0.261412375037 -717.473572503425 -0.068567715885 -717.531765871290 -0.058193367865 -717.535542061258 -0.003776189968 -717.537174870431 -0.001632809173 -717.537325914961 -0.000151044530 -717.537347400650 -0.000021485689 -717.537351836298 -0.000004435648 -717.537290496343 0.000061339955 -717.537290553604 -0.000000057260 -717.537290645795 -0.000000092191 -717.537290742946 -0.000000097151 -717.537290776224 -0.000000033278 -717.537290776729 -0.000000000505 -717.537290776947 -0.000000000218 -717.537290776962 -0.000000000015 -717.537290776977 -0.000000000015 -717.537290777 19 7.141622389543e+02 -3.534522286514e+03 1.172998571247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 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= 8.03D-15 1.28D-09 XBig12= 5.21D+02 1.72D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.62D+02 2.67D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 8.24D-01 1.08D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 5.14D-04 2.65D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 1.22D-07 5.38D-05. 11 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 9.77D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 2.07D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.077 -18.238 169.694 0.058 0.021 61.847 379.323 -94.006 391.324 0.154 0.002 93.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.599S 2018-04-12T14:23:47.000+02:00 -18.81357 -18.75297 -14.03804 -14.02355 -14.01519 -14.00968 -10.02892 -10.02292 -10.01115 -9.96216 -9.95541 -9.95509 -9.94612 -9.94212 -9.89697 -1.00124 -0.96389 -0.90645 -0.84711 -0.83594 -0.82903 -0.76905 -0.72794 -0.69627 -0.61908 -0.61406 -0.58093 -0.56756 -0.53592 -0.51277 -0.50505 -0.49151 -0.46227 -0.44216 -0.44134 -0.42988 -0.40865 -0.39551 -0.37905 -0.36671 -0.36124 -0.35099 -0.34526 -0.33391 -0.30906 -0.30476 -0.29896 -0.29381 -0.27824 -0.24820 -0.24447 -0.24281 -0.22945 -0.20425 -0.09122 -0.07406 -0.01919 -0.01354 0.02855 0.04649 0.04759 0.07361 0.08136 0.08590 0.10037 0.10880 0.11202 0.13193 0.14850 0.16008 0.16114 0.17565 0.17732 0.17913 0.18589 0.18803 0.20815 0.22101 0.22332 0.23317 0.24687 0.26179 0.26822 0.26962 0.27211 0.27806 0.28994 0.29015 0.30774 0.31753 0.32359 0.33263 0.35109 0.35684 0.36243 0.36780 0.37914 0.39500 0.39843 0.39926 0.41355 0.43114 0.43971 0.44262 0.44832 0.45683 0.47920 0.47959 0.51324 0.51694 0.52844 0.53413 0.56404 0.58262 0.61114 0.61351 0.65269 0.66114 0.68001 0.69249 0.73294 0.75946 0.76043 0.78386 0.81587 0.82806 0.84946 0.85912 0.86254 0.88832 0.91634 0.94130 0.95623 0.97262 1.00236 1.01412 1.04285 1.06076 1.06659 1.06840 1.08317 1.08874 1.09598 1.10951 1.14915 1.16672 1.20642 1.26910 1.31136 1.34139 1.37601 1.39209 1.50451 1.67881 1.77671 22.24954 22.45648 22.49388 22.55055 22.58725 22.61584 22.62671 22.66738 22.74260 31.43991 31.46797 31.49579 31.55214 41.54010 41.54630 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 N N N N C C C C C C C C C H H H H H H H H H H -0.230436 -0.338501 -0.077087 -0.620040 -0.637069 -0.032956 0.141494 0.038159 0.210661 0.054583 -0.319385 -0.228148 0.201845 -0.674765 -0.230732 0.227672 0.227584 0.227622 0.209497 0.235247 0.235342 0.391156 0.321797 0.321932 0.344526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N C C C C C C C C C -0.230436 -0.338501 -0.077087 0.092914 0.029389 -0.032956 0.141494 0.038159 0.210661 0.054583 -0.091713 0.227058 0.201845 0.005322 -0.230732 0.00000 7.23661173e-01 -1.10867687e+00 1.04885181e-02 2.03076807e+02 -1.82381820e+01 1.69694193e+02 5.84539042e-02 2.11923424e-02 6.18466036e+01 -7.7165 -4.7780 -0.0003 -0.0003 0.0008 4.9470 27.9767 50.0321 85.1890 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 27.5855 50.0301 85.1826 95.8554 101.6807 129.5794 137.4827 231.9327 243.8646 252.2141 283.9519 288.4988 351.4780 390.1922 393.3947 428.3147 434.5121 467.4899 474.9575 528.2188 558.9510 594.4155 596.5519 637.3031 657.3296 680.8385 729.1945 738.3253 778.4074 802.2967 810.6928 843.0543 873.1505 901.6066 1018.1451 1040.0834 1065.2365 1091.4393 1120.2027 1135.0023 1182.4595 1245.8540 1270.4885 1322.0932 1336.7820 1363.7393 1397.4898 1401.0988 1430.9755 1444.0887 1461.2879 1472.4197 1486.3863 1494.4822 1561.1396 1585.9254 1615.7650 1633.8546 2173.3883 2998.4891 3012.1442 3072.6209 3095.4223 3112.1399 3153.0962 3294.3612 3539.4207 3627.4902 3690.6055 4.0954 3.2186 2.5309 5.0595 5.0545 6.3402 3.6181 1.4318 4.9254 4.7025 4.0571 6.7711 3.8744 5.4252 1.9013 8.0056 6.6831 3.9632 1.5671 8.0983 1.2051 5.2838 1.2586 5.9897 5.2951 6.8030 5.4098 9.3354 4.1532 1.0966 4.2635 1.1900 4.2655 1.5447 2.3567 2.4357 2.4301 2.7002 2.5498 1.4481 4.1067 1.1398 1.6459 2.0054 4.0318 2.8348 3.8980 1.4447 2.6604 3.0179 1.0395 1.1202 1.1655 4.2129 4.2002 1.7300 4.7517 1.5973 12.6182 1.0360 1.0579 1.1068 1.0985 1.1026 1.0917 1.0615 1.0453 1.0907 1.1037 0.0018 0.0047 0.0108 0.0274 0.0308 0.0627 0.0403 0.0454 0.1726 0.1762 0.1927 0.3320 0.2820 0.4867 0.1734 0.8653 0.7434 0.5103 0.2083 1.3313 0.2218 1.0999 0.2639 1.4333 1.3480 1.8580 1.6948 2.9983 1.4827 0.4159 1.6509 0.4983 1.9160 0.7398 1.4393 1.5524 1.6247 1.8952 1.8851 1.0991 3.3831 1.0424 1.5653 2.0653 4.2449 3.1062 4.4853 1.6710 3.2097 3.7080 1.3079 1.4309 1.5172 5.5438 6.0312 2.5636 7.3090 2.5123 35.1175 5.4881 5.6549 6.1567 6.2013 6.2917 6.3947 6.7878 7.7156 8.4560 8.8573 9.9511 1.8570 0.1743 1.6633 2.7214 7.5746 3.1331 1.1008 1.7092 4.0044 3.3710 6.3035 9.4930 2.1077 11.1769 1.2729 1.2553 11.5717 132.5252 0.0904 7.5294 42.7802 285.5134 2.4354 12.1524 5.3742 0.3441 0.0147 2.2973 4.0287 4.2635 156.0535 34.4747 21.9821 73.0882 2.1007 9.5658 23.7441 6.1454 5.3531 164.6094 0.0005 82.6281 254.5616 111.8128 59.2877 295.3542 9.0553 67.8047 20.8007 12.4436 16.8482 17.5963 152.3221 69.9383 310.7249 679.4431 245.3033 90.5099 20.8483 18.7822 8.8608 25.3314 39.4714 7.4873 240.0519 66.4744 84.4633 33.7147 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.11 0.00 0.00 -0.09 -0.06 0.00 0.05 0.06 0.00 0.05 0.00 0.00 0.21 0.06 -0.01 0.20 -0.06 0.01 0.20 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 0.00 0.65 0.00 0.00 0.36 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 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