Gaussian 09 GINC-KIMIK2072 CBGUSER 000270616 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.08286099999992 0 1 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17284.inp" -scrdir="/scratch/" chk=000270616.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270616 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 31 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 2 3 4 6 5 16 7 17 7 8 10 14 15 9 11 18 12 19 20 21 22 12 13 23 24 25 26 1.4884 1.7824 1.7827 1.8623 1.4292 1.0293 1.4389 1.0332 1.4354 1.3919 1.5169 1.1103 1.1097 1.392 1.409 1.0868 1.4017 1.0884 1.0999 1.102 1.0996 1.4002 1.4945 1.088 1.0977 1.0999 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 5 1 1 7 3 3 7 1 1 1 10 10 14 4 4 5 5 5 11 7 7 12 6 6 6 20 20 21 8 8 12 9 9 11 11 11 11 24 24 25 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 5 16 16 7 17 17 7 8 8 10 14 15 14 15 15 5 9 9 11 18 18 12 19 19 20 21 22 21 22 22 12 13 13 11 23 23 24 25 26 25 26 26 115.5828 116.0221 117.4957 96.6508 104.63 103.7218 106.6006 120.4521 115.9662 105.8544 118.5608 113.9885 114.989 124.5948 120.3712 108.5253 110.163 109.5934 111.4503 111.3662 105.7216 115.6868 124.4241 119.8409 119.1988 120.4563 120.3411 119.3417 120.3936 120.2646 110.4406 113.0047 112.8134 106.2394 106.2439 107.6641 120.2361 119.1221 120.6418 121.0072 119.0115 119.9813 112.8113 111.1105 111.365 107.0087 107.0287 107.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 4 4 6 6 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 16 16 1 1 17 17 3 3 8 8 3 3 7 7 1 1 1 14 14 14 15 15 15 4 4 5 5 5 5 18 18 7 7 19 19 8 8 13 13 8 8 8 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 5 16 5 16 5 16 7 17 7 17 7 17 10 14 15 10 14 15 10 14 15 7 8 7 8 5 9 5 9 4 9 4 9 11 18 11 18 20 21 22 20 21 22 20 21 22 12 19 12 19 12 13 12 13 11 23 11 23 9 23 9 23 24 25 26 24 25 26 118.7002 -16.151 -4.3603 -139.2114 -110.4567 114.6921 -118.7273 10.7502 4.0047 133.4822 110.8765 -119.646 48.8716 171.1409 -72.9401 -80.844 41.4253 157.3443 178.3808 -59.3499 56.5691 3.5287 -178.9138 140.7033 -41.7392 -2.6204 179.9199 -134.7152 47.8252 -0.6181 176.9662 -178.2877 -0.7034 -176.6794 2.6072 0.7546 -179.9588 -174.4969 -55.6502 66.7764 64.0205 -177.1328 -54.7062 -53.7756 65.0711 -172.5023 177.6146 -2.2143 0.254 -179.575 -0.3738 179.6029 -179.6612 0.3154 0.1265 -179.8538 179.9557 -0.0246 -0.071 179.9091 179.9527 -0.0672 177.9862 -61.8451 57.61 -2.0373 118.1315 -122.4134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5448 LenP2D= 18103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00372 0.00529 0.00827 0.01179 0.01206 0.01528 0.01678 0.01704 0.01862 0.02044 0.02075 0.02119 0.02141 0.02387 0.03748 0.04807 0.05339 0.05603 0.05745 0.07187 0.07195 0.07555 0.08795 0.09148 0.10857 0.12040 0.14031 0.15017 0.15931 0.15983 0.15996 0.16000 0.16001 0.16003 0.16017 0.16037 0.16117 0.19728 0.21133 0.21938 0.22691 0.23703 0.24116 0.24749 0.24991 0.26421 0.26774 0.30470 0.32580 0.32639 0.33160 0.33473 0.33696 0.33725 0.33743 0.33825 0.33979 0.35013 0.35063 0.35247 0.36585 0.37868 0.40865 0.41614 0.42351 0.42929 0.43566 0.45002 0.46115 0.48018 0.50562 RFO step: Lambda=-1.70451516D-08. 1 2 0.00056531 0.00000019 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.02550 3.35325 3.34807 3.56046 2.67856 1.92421 2.68035 1.92422 2.70402 2.65548 2.91358 2.08480 2.08923 2.65459 2.69041 2.07297 2.68226 2.07044 2.08724 2.08595 2.08872 2.67479 2.87283 2.07111 2.08552 2.09197 2.09126 2.07314 2.09138 1.95088 1.54530 1.88554 1.87341 1.98857 2.13859 2.11739 1.98839 2.14079 2.11826 1.94716 2.22993 2.10604 1.94930 1.86059 1.85480 1.96412 1.93648 1.89340 1.94882 2.23956 2.09478 2.09031 2.09954 2.09333 2.07521 2.10714 2.10083 1.92168 1.93446 1.94620 1.89105 1.87730 1.89129 2.07617 2.09494 2.11208 2.12380 2.07781 2.08158 1.94130 1.94721 1.94664 1.87755 1.87877 1.86868 2.06179 -0.78784 -0.09577 -2.94540 -1.97673 1.45683 -2.04485 0.81574 0.09705 2.95764 1.98984 -1.43276 0.95538 3.10732 -1.15871 -1.35684 0.79510 2.81225 -3.00127 -0.84932 1.16783 0.07232 -3.05839 2.92589 -0.20482 -0.07610 3.05678 -2.94073 0.19215 0.00229 -3.13140 3.13389 0.00019 3.13799 -0.00537 0.00816 -3.13520 -3.04900 -0.95691 1.15174 1.14214 -3.04896 -0.94030 -0.98306 1.10903 -3.06550 -3.14038 0.00186 -0.00814 3.13410 -0.00832 3.13178 3.13503 -0.00805 0.00797 -3.13529 -3.13427 0.00566 0.00028 -3.13965 -3.13982 0.00344 3.09485 -1.09178 0.99714 -0.04826 2.04830 -2.14597 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00001 0.00001 0.00004 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00005 0.00006 0.00002 0.00018 -0.00015 0.00001 0.00010 -0.00001 -0.00002 0.00017 -0.00005 0.00000 -0.00001 0.00001 0.00009 -0.00001 -0.00007 0.00006 0.00001 -0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00007 -0.00005 -0.00005 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00010 -0.00028 0.00009 -0.00029 0.00022 -0.00016 0.00014 0.00053 -0.00004 0.00035 0.00015 0.00054 -0.00072 -0.00060 -0.00074 -0.00069 -0.00058 -0.00071 -0.00073 -0.00061 -0.00074 -0.00012 0.00001 0.00028 0.00040 -0.00002 -0.00001 -0.00044 -0.00043 0.00009 0.00008 -0.00003 -0.00004 -0.00004 -0.00004 0.00009 0.00010 0.00021 0.00020 0.00019 0.00012 0.00011 0.00010 0.00018 0.00018 0.00017 -0.00007 -0.00002 -0.00006 -0.00001 -0.00005 -0.00005 -0.00006 -0.00006 0.00011 0.00009 0.00006 0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00019 -0.00004 -0.00007 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00014 0.00019 0.00001 0.00000 0.00012 -0.00020 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00008 -0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00024 0.00026 0.00006 0.00008 0.00026 0.00028 0.00002 0.00000 -0.00008 -0.00010 0.00003 0.00001 -0.00022 -0.00019 -0.00027 -0.00014 -0.00011 -0.00020 -0.00012 -0.00009 -0.00017 -0.00003 -0.00012 -0.00005 -0.00014 0.00008 0.00004 0.00009 0.00005 -0.00003 0.00000 0.00005 0.00009 -0.00012 -0.00001 -0.00021 -0.00011 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00021 -0.00006 0.00017 -0.00010 0.00008 0.00009 -0.00003 -0.00002 -0.00032 -0.00019 -0.00005 0.00008 0.00019 0.00006 0.00018 0.00005 -0.00027 -0.00026 -0.00026 -0.00026 -0.00025 -0.00025 0.00004 -0.00014 0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00009 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00031 0.00024 0.00008 0.00002 0.00030 -0.00034 0.00003 0.00008 -0.00002 -0.00003 0.00020 -0.00007 -0.00001 -0.00001 0.00002 0.00017 -0.00006 -0.00012 0.00007 0.00004 -0.00012 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00005 -0.00004 -0.00003 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00035 -0.00002 0.00015 -0.00021 0.00048 0.00012 0.00016 0.00053 -0.00012 0.00025 0.00018 0.00055 -0.00094 -0.00079 -0.00101 -0.00084 -0.00069 -0.00091 -0.00084 -0.00069 -0.00091 -0.00015 -0.00011 0.00023 0.00026 0.00006 0.00003 -0.00036 -0.00038 0.00006 0.00009 0.00002 0.00005 -0.00016 -0.00005 -0.00012 0.00000 0.00019 0.00019 0.00015 0.00009 0.00009 0.00006 0.00017 0.00017 0.00014 0.00014 -0.00008 0.00011 -0.00011 0.00003 0.00003 -0.00009 -0.00008 -0.00021 -0.00010 0.00001 0.00012 0.00014 0.00003 0.00013 0.00002 -0.00045 -0.00044 -0.00045 -0.00044 -0.00044 -0.00044 3.02554 3.35312 3.34811 3.56046 2.67859 1.92420 2.68038 1.92421 2.70399 2.65548 2.91348 2.08481 2.08925 2.65460 2.69041 2.07297 2.68227 2.07044 2.08725 2.08596 2.08872 2.67481 2.87282 2.07111 2.08552 2.09198 2.09126 2.07283 2.09162 1.95096 1.54532 1.88585 1.87307 1.98860 2.13868 2.11737 1.98836 2.14100 2.11818 1.94715 2.22992 2.10606 1.94946 1.86054 1.85468 1.96419 1.93652 1.89328 1.94882 2.23956 2.09478 2.09030 2.09955 2.09333 2.07521 2.10715 2.10083 1.92173 1.93448 1.94625 1.89101 1.87728 1.89123 2.07617 2.09493 2.11208 2.12381 2.07781 2.08157 1.94132 1.94723 1.94664 1.87753 1.87875 1.86867 2.06213 -0.78786 -0.09562 -2.94561 -1.97625 1.45695 -2.04469 0.81627 0.09693 2.95789 1.99002 -1.43221 0.95444 3.10653 -1.15972 -1.35768 0.79442 2.81135 -3.00211 -0.85001 1.16692 0.07217 -3.05850 2.92612 -0.20456 -0.07604 3.05681 -2.94108 0.19177 0.00236 -3.13131 3.13391 0.00024 3.13783 -0.00541 0.00804 -3.13520 -3.04882 -0.95673 1.15189 1.14223 -3.04887 -0.94024 -0.98289 1.10920 -3.06536 -3.14024 0.00178 -0.00803 3.13399 -0.00830 3.13182 3.13494 -0.00813 0.00776 -3.13539 -3.13426 0.00578 0.00041 -3.13962 -3.13969 0.00347 3.09440 -1.09222 0.99669 -0.04870 2.04786 -2.14641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002810 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.572288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 2 3 4 6 5 16 7 17 7 8 10 14 15 9 11 18 12 19 20 21 22 12 13 23 24 25 26 1.601 1.7745 1.7717 1.8841 1.4174 1.0182 1.4184 1.0183 1.4309 1.4052 1.5418 1.1032 1.1056 1.4047 1.4237 1.097 1.4194 1.0956 1.1045 1.1038 1.1053 1.4154 1.5202 1.096 1.1036 1.107 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 5 1 1 7 3 3 7 1 1 1 10 10 14 4 4 5 5 5 11 7 7 12 6 6 6 20 20 21 8 8 12 9 9 11 11 11 11 24 24 25 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 6 4 6 6 5 16 16 7 17 17 7 8 8 10 14 15 14 15 15 5 9 9 11 18 18 12 19 19 20 21 22 21 22 22 12 13 13 11 23 23 24 25 26 25 26 26 118.7821 119.827 111.7775 88.5393 108.0335 107.3385 113.9364 122.5324 121.3175 113.9262 122.6584 121.3672 111.5641 127.7658 120.6672 111.6864 106.6041 106.272 112.5359 110.9519 108.484 111.6589 128.3175 120.0218 119.7661 120.2947 119.9391 118.901 120.7304 120.3686 110.1042 110.8363 111.5091 108.3493 107.5616 108.363 118.9559 120.031 121.013 121.6847 119.0495 119.2657 111.2282 111.567 111.5342 107.5758 107.6454 107.0675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 4 4 6 6 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 16 16 1 1 17 17 3 3 8 8 3 3 7 7 1 1 1 14 14 14 15 15 15 4 4 5 5 5 5 18 18 7 7 19 19 8 8 13 13 8 8 8 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 5 16 5 16 5 16 7 17 7 17 7 17 10 14 15 10 14 15 10 14 15 7 8 7 8 5 9 5 9 4 9 4 9 11 18 11 18 20 21 22 20 21 22 20 21 22 12 19 12 19 12 13 12 13 11 23 11 23 9 23 9 23 24 25 26 24 25 118.1316 -45.1399 -5.4874 -168.759 -113.2584 83.4701 -117.1612 46.7386 5.5607 169.4605 114.0093 -82.0909 54.739 178.0364 -66.3894 -77.7414 45.556 161.1302 -171.9598 -48.6624 66.9118 4.1439 -175.2328 167.6413 -11.7354 -4.3602 175.1404 -168.4912 11.0094 0.1315 -179.416 179.5586 0.0111 179.7935 -0.3076 0.4675 -179.6336 -174.6951 -54.8272 65.99 65.4397 -174.6924 -53.8752 -56.3253 63.5426 -175.6402 -179.9305 0.1066 -0.4665 179.5705 -0.4769 179.438 179.6238 -0.4613 0.4566 -179.6388 -179.5803 0.3242 0.0158 -179.8886 -179.8983 0.1973 177.3219 -62.5542 57.1318 -2.7649 117.359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.08286099999992 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488356 0.000000 1.782417 2.771879 0.000000 1.782722 2.778745 2.662919 0.000000 2.583632 3.670450 1.429182 2.433416 0.000000 1.862271 2.870986 2.884760 2.867258 3.732179 0.000000 2.578792 3.672396 2.415846 1.438918 1.435433 3.718235 0.000000 3.948446 4.959036 2.497802 3.724301 1.391938 4.970357 2.453237 0.000000 3.944236 4.968166 3.704395 2.504531 2.446743 4.947208 1.391980 2.831884 0.000000 2.750275 3.240819 3.473088 4.207671 4.662005 1.516880 4.972637 5.791998 6.280002 0.000000 4.947412 5.982123 3.760675 4.240133 2.415861 5.944701 2.805130 1.409015 2.438751 6.950176 0.000000 4.938093 5.978448 4.217330 3.763634 2.793188 5.927568 2.411318 2.435780 1.401676 7.149201 1.400241 0.000000 6.356869 7.355604 5.000595 5.734183 3.778909 7.296400 4.299653 2.503718 3.808395 8.204242 1.494525 2.515441 0.000000 2.475156 3.761146 2.937530 3.059862 3.531486 1.110345 3.578289 4.598825 4.663487 2.183033 5.483703 5.503508 6.760484 0.000000 2.466874 3.249855 3.821261 3.026279 4.486238 1.109690 4.140063 5.774339 5.237048 2.181481 6.601431 6.368409 8.006075 1.769747 0.000000 2.469003 2.997429 1.029260 3.550294 2.095249 3.614870 3.254808 2.777852 4.469147 3.847454 4.141504 4.811875 5.204645 3.770833 4.599454 0.000000 2.450912 2.968245 3.512145 1.033245 3.230955 3.620866 2.084939 4.444383 2.784745 4.912929 4.799724 4.128814 6.278474 3.961487 3.557138 4.284174 0.000000 4.460004 5.372629 2.765059 4.589633 2.156858 5.391691 3.442795 1.086753 3.918623 5.964240 2.171029 3.421178 2.710391 5.018267 6.316067 2.701496 5.351916 0.000000 4.457556 5.390834 4.572222 2.767539 3.439303 5.359061 2.157624 3.920289 1.088427 6.786179 3.423135 2.164989 4.679309 5.128017 5.430657 5.384621 2.730199 5.007018 0.000000 3.743875 4.265792 4.451541 5.020539 5.560178 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4.877024 2.894361 4.510384 8.488717 2.184918 3.276604 1.107023 7.123268 8.543132 5.477837 6.983927 2.852436 5.405786 9.218657 9.136067 7.918967 3.502345 1.783616 0.000000 6.814127 7.717603 5.303557 6.242655 4.191499 8.047256 4.881575 2.857585 4.534161 8.778995 2.184221 3.307980 1.106647 7.658784 8.843648 5.367894 6.950297 2.781835 5.438501 9.654609 9.236933 8.231449 3.553508 1.784106 1.780249 0.000000 1.7334343 0.3709053 0.3442123 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5414 LenP2D= 17935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -875.456599700020 -875.262894831539 0.193704868481 -875.657935782254 -0.395040950714 -875.867395311270 -0.209459529017 -875.924168391365 -0.056773080094 -875.927482148600 -0.003313757235 -875.928446208912 -0.000964060313 -875.928586304967 -0.000140096055 -875.928594507775 -0.000008202808 -875.928595942551 -0.000001434776 -875.928661015497 -0.000065072946 -875.928660955228 0.000000060269 -875.928661288997 -0.000000333770 -875.928661391179 -0.000000102182 -875.928661402472 -0.000000011293 -875.928661402984 -0.000000000511 -875.928661403051 -0.000000000067 -875.928661403048 0.000000000003 -875.928661403 18 8.729062232222e+02 -3.867667867218e+03 1.213253046132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04743369e-01 -3.93081550e-01 6.17629512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042069138 -0.020211811 0.088398362 -0.072534491 0.026192512 -0.091484510 0.009657346 0.012411302 -0.002511450 0.014411196 -0.008471796 -0.011395605 -0.002487756 0.000893942 0.006309617 0.000400100 0.003771715 0.007942423 -0.001075723 -0.002930381 0.004692807 0.001354983 0.002416828 0.000696311 -0.000008223 0.006117532 0.001345022 -0.014553265 -0.010890674 0.002329045 0.005280270 -0.003202814 -0.002642767 0.003803576 0.004739368 0.000957171 0.010308939 -0.005689248 -0.000361915 0.001344283 0.001955127 -0.007224797 0.001663337 0.000369627 -0.005787853 -0.005102280 0.001252618 0.004531831 -0.005506814 -0.004452716 0.004148916 0.000123400 -0.006125563 -0.001540095 -0.000994394 0.004346257 0.001963644 -0.001568358 -0.000919910 0.003754034 0.000960192 0.002536352 -0.002251618 0.003570096 -0.002040057 -0.001960824 0.004922882 0.001399684 0.000977538 0.001997238 0.003480462 0.001281741 0.000953976 -0.004446142 0.002034901 0.001010352 -0.002502214 -0.004201929 0.091484510 0.018310655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.955117019498 -875.955133608567 -0.000016589069 -875.955132181689 0.000001426878 -875.955133717951 -0.000001536262 -875.955124090088 0.000009627862 -875.955124410051 -0.000000319963 -875.955124292286 0.000000117765 -875.955124445428 -0.000000153142 -875.955124447878 -0.000000002450 -875.955124448483 -0.000000000605 -875.955124448558 -0.000000000075 -875.955124448541 0.000000000017 -875.955124449 12 8.721693606819e+02 -3.837051889131e+03 1.198411933856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -76.473515 -18.725776 -14.024424 -14.024135 -9.947969 -9.946300 -9.925909 -9.905926 -9.904638 -9.902042 -9.899086 -9.893061 -9.886683 -6.444942 -4.662021 -4.661594 -4.658931 -0.902879 -0.855065 -0.812241 -0.762688 -0.715670 -0.685988 -0.664201 -0.616870 -0.600685 -0.571908 -0.543629 -0.526603 -0.482955 -0.456682 -0.434866 -0.426973 -0.411780 -0.402041 -0.385713 -0.381959 -0.375578 -0.362951 -0.351304 -0.346272 -0.332551 -0.325258 -0.316147 -0.313966 -0.302013 -0.283216 -0.259104 -0.235181 -0.217798 -0.198388 -0.167687 -0.027645 -0.010611 -0.004988 -0.000973 0.041757 0.078738 0.084576 0.086748 0.094760 0.101740 0.108680 0.112177 0.120189 0.143893 0.148954 0.155029 0.160101 0.160332 0.167384 0.174337 0.182254 0.187012 0.200695 0.210482 0.221705 0.240132 0.248563 0.254170 0.259502 0.269802 0.274475 0.290677 0.300736 0.302668 0.319119 0.336156 0.340605 0.345651 0.353681 0.375423 0.386405 0.393500 0.398656 0.413778 0.420746 0.421652 0.426256 0.434627 0.438075 0.455866 0.472343 0.499846 0.511604 0.513336 0.543732 0.556905 0.600623 0.621046 0.632048 0.640212 0.649690 0.672340 0.726375 0.739565 0.749502 0.763191 0.777493 0.813640 0.829812 0.840628 0.855072 0.898910 0.915076 0.935100 0.949259 0.968396 0.985066 1.002692 1.017625 1.055793 1.069662 1.074387 1.080610 1.100394 1.115371 1.131748 1.138829 1.197217 1.263785 1.274293 1.312629 1.403061 1.425400 1.454201 1.542101 4.692942 4.710428 4.826372 6.313497 22.293056 22.520744 22.547373 22.590881 22.621284 22.626830 22.666604 22.704366 22.788399 31.502424 31.530840 41.509863 166.687120 106.132940 29.119205 22.046022 22.046079 15.955539 15.955509 15.956106 15.956992 15.957651 15.955406 15.954582 15.955690 15.956241 15.606148 14.673066 14.667946 14.675825 1.982765 2.517958 2.013468 1.576650 1.462724 1.585737 1.695261 1.571205 1.580935 1.405014 1.673686 1.673184 1.284528 1.564440 1.414849 1.271614 1.306845 1.307671 1.248807 1.362379 1.183148 1.067942 1.580047 1.320646 1.243234 1.149281 1.550721 1.578163 1.394391 1.447346 1.310572 2.092783 2.138624 1.383262 1.573853 1.493008 1.591589 2.537019 2.511945 1.606515 1.670518 1.570185 1.616864 1.241123 1.138690 1.242536 1.514248 1.286006 1.127097 1.271771 1.162151 1.075841 1.420947 1.213347 1.290034 1.302655 0.910298 1.361332 1.183121 1.147619 1.650504 1.455824 1.465424 1.377157 1.432763 1.633262 1.484071 1.370233 1.390085 1.808334 1.467550 1.459515 2.015048 1.798852 2.065703 1.902921 1.837527 2.120923 1.762033 2.108430 2.151170 2.404972 1.754095 2.155376 2.393160 2.334453 2.241025 1.836812 1.762974 2.230276 2.144749 2.685840 2.326049 3.122109 2.478396 2.169066 2.150798 2.639419 2.509758 2.329964 2.476112 2.624321 2.616851 2.941213 2.707349 2.921184 3.129159 2.947301 2.986636 2.893205 3.032757 2.923749 2.775745 2.888867 2.578964 2.544004 2.643109 2.624686 2.700896 2.721225 2.771738 2.831109 2.575918 2.650325 2.588110 2.759993 3.555344 3.529715 3.797719 4.873169 11.463049 11.511497 11.523165 25.473631 57.411005 57.410126 57.412831 57.408460 57.380544 57.399427 57.384672 57.397738 57.382440 80.072628 80.070353 105.849757 431.503883 8.721693606819D+02 PT1526.900S 2018-03-16T19:28:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O N N C C C C C C C C C H H H H H H H H H H H H H 1.152749 -0.601829 -0.782331 -0.758605 0.354187 -0.614355 0.283547 -0.523781 -0.359811 -0.665193 0.522482 -0.467459 -0.829053 0.261734 0.261686 0.324514 0.324010 0.244847 0.239728 0.229980 0.252262 0.232658 0.235798 0.226026 0.228939 0.227268 0.00000 -9.94630 -9.92591 -9.90593 -9.90464 -9.90204 -9.89909 -9.89306 -9.88668 -6.44494 -4.66202 -4.66159 -4.65893 -0.90288 -0.85507 -0.81224 -0.76269 -0.71567 -0.68599 -0.66420 -0.61687 -0.60069 -0.57191 -0.54363 -0.52660 -0.48295 -0.45668 -0.43487 -0.42697 -0.41178 -0.40204 -0.38571 -0.38196 -0.37558 -0.36295 -0.35130 -0.34627 -0.33255 -0.32526 -0.31615 -0.31397 -0.30201 -0.28322 -0.25910 -0.23518 -0.21780 -0.19839 -0.16769 -0.02765 -0.01061 -0.00499 -0.00097 0.04176 0.07874 0.08458 0.08675 0.09476 0.10174 0.10868 0.11218 0.12019 0.14389 0.14895 0.15503 0.16010 0.16033 0.16738 0.17434 0.18225 0.18701 0.20069 0.21048 0.22171 0.24013 0.24856 0.25417 0.25950 0.26980 0.27448 0.29068 0.30074 0.30267 0.31912 0.33616 0.34060 0.34565 0.35368 0.37542 0.38640 0.39350 0.39866 0.41378 0.42075 0.42165 0.42626 0.43463 0.43807 0.45587 0.47234 0.49985 0.51160 0.51334 0.54373 0.55690 0.60062 0.62105 0.63205 0.64021 0.64969 0.67234 0.72637 0.73957 0.74950 0.76319 0.77749 0.81364 0.82981 0.84063 0.85507 0.89891 0.91508 0.93510 0.94926 0.96840 0.98507 1.00269 1.01763 1.05579 1.06966 1.07439 1.08061 1.10039 1.11537 1.13175 1.13883 1.19722 1.26378 1.27429 1.31263 1.40306 1.42540 1.45420 1.54210 4.69294 4.71043 4.82637 6.31350 22.29306 22.52074 22.54737 22.59088 22.62128 22.62683 22.66660 22.70437 22.78840 31.50242 31.53084 41.50986 166.68712 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74223 1.22734 0.95400 1.02725 1.01055 0.34815 1.83009 1.82765 1.83276 0.16504 0.16709 0.16436 0.57346 0.52236 0.60029 0.18345 0.34654 0.24971 1.13272 0.85906 0.96467 1.00612 1.12451 1.13343 1.05211 0.44451 0.46892 0.40540 1.15914 0.83119 0.79545 0.87447 0.93717 1.00174 1.17001 0.23343 0.35739 0.50271 1.15914 0.83120 0.79524 0.87409 0.93789 0.98590 1.18590 0.22681 0.32885 0.53457 1.17435 0.81402 0.76269 0.29951 0.84708 0.89975 0.83597 -0.12165 -0.06193 0.17182 1.17427 0.81425 0.71575 0.73893 0.90276 0.90574 0.87162 0.13891 0.16646 0.17672 1.17434 0.81406 0.76099 0.31720 0.83805 0.89931 0.84881 -0.13007 -0.04753 0.17314 1.17430 0.81409 0.74165 0.54917 0.89772 0.91436 0.82799 0.09944 0.22566 0.26516 1.17433 0.81415 0.74640 0.51458 0.89826 0.91810 0.81498 0.04260 0.17508 0.25259 1.17423 0.81441 0.72343 0.68381 0.89419 0.87850 0.93592 0.17448 0.14634 0.21862 1.17440 0.81411 0.75572 0.37482 0.89256 0.89516 0.78843 -0.19414 -0.18045 0.16717 1.17438 0.81412 0.74888 0.54412 0.91773 0.89791 0.79896 0.18859 0.10826 0.25074 1.17420 0.81432 0.72306 0.73350 0.88377 0.92159 0.92311 0.17621 0.23648 0.23171 0.50533 0.24245 0.50569 0.23755 0.48764 0.18590 0.48751 0.18733 0.51464 0.25765 0.51468 0.26192 0.50890 0.26302 0.50592 0.23760 0.50951 0.27292 0.51649 0.25699 0.51159 0.26519 0.50863 0.26545 0.50879 0.26540 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O N N C C C C C C C C C H H H H H H H H H H H H H 1.227700 -0.591460 -0.862708 -0.859592 0.378384 -0.605407 0.351717 -0.509525 -0.351077 -0.643932 0.512208 -0.443684 -0.817954 0.252224 0.256764 0.326465 0.325155 0.227711 0.223398 0.228082 0.256488 0.217570 0.226516 0.223225 0.225921 0.225808 0.00000 2.26473416e-01 -5.07763053e-01 1.20865537e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5756 -1.2906 3.0721 3.3815 -84.5779 -73.9095 -92.2488 3.2620 -12.1448 6.9381 -0.9991 9.6692 -8.6701 3.2620 -12.1448 6.9381 69.5947 16.2068 -8.4151 10.2793 -14.0322 37.1385 19.4967 -5.9785 -3.1442 -4.6120 -3471.1661 -559.1528 -362.2474 40.9594 -60.8157 -26.5952 21.4974 30.1651 -9.2867 -672.0649 -698.0692 -162.3974 30.6081 22.5158 4.6139 0 -875.9551244 9.215E-9 9.551E-6 -0.7428286,7.1888206,-6.445992,2.4251985,-9.0293389,5.1583423 C01 [X(C9H13N2O1P1)] 0.2264734 -0.5077631 1.2086554 @ 0.000003920 -0.000008633 -0.000005675 0.000011618 -0.000025790 0.000001207 -0.000034169 0.000021524 -0.000031777 -0.000020621 0.000002783 0.000021786 0.000009521 0.000013833 0.000009264 -0.000007659 -0.000010638 -0.000011356 0.000000677 -0.000016156 -0.000007812 -0.000002590 -0.000004949 -0.000000658 -0.000001408 0.000006596 0.000020179 0.000010271 0.000008609 0.000007283 0.000007685 0.000001359 0.000000740 -0.000003938 0.000005834 -0.000002243 -0.000002913 0.000005984 0.000001962 0.000001147 -0.000000568 0.000000798 0.000002896 -0.000000355 -0.000001629 0.000008321 0.000004090 -0.000001352 0.000009908 -0.000002136 0.000008050 0.000003958 0.000002688 -0.000002198 -0.000002242 0.000001290 0.000003945 -0.000002833 -0.000009020 -0.000007544 -0.000003005 -0.000005745 -0.000004679 0.000002806 -0.000006418 -0.000007934 -0.000000063 0.000003218 0.000004737 0.000002495 0.000005851 0.000001176 0.000004316 0.000002227 0.000002193 0.000001900 0.000004521 0.000001535 183.08286099999992 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000270616 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.08286099999992 0 1 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28816.inp" -scrdir="/scratch/" chk=000270616-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 000270616 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 31 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000029 0.020523 0.005314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.743206e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.5154424931 164 376 164 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.08286099999992 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.601025 0.000000 1.774466 2.906500 0.000000 1.771725 2.919592 2.475371 0.000000 2.683052 3.885705 1.417431 2.357424 0.000000 1.884116 2.889887 2.961184 2.945936 3.914402 0.000000 2.681257 3.890291 2.355316 1.418380 1.430907 3.907961 0.000000 4.055008 5.163265 2.534451 3.676988 1.405218 5.189978 2.464404 0.000000 4.054849 5.173233 3.670286 2.540836 2.456052 5.183522 1.404747 2.850485 0.000000 2.841466 3.330609 3.590553 4.313061 4.826957 1.541798 5.157758 5.970675 6.502100 0.000000 5.083456 6.204994 3.799147 4.248837 2.447041 6.219955 2.841886 1.423702 2.475611 7.177787 0.000000 5.061463 6.188166 4.214025 3.790782 2.806682 6.196498 2.432134 2.445736 1.419393 7.383513 1.415440 0.000000 6.516832 7.594432 5.083161 5.767725 3.838988 7.605462 4.362104 2.550378 3.869423 8.455257 1.520234 2.555766 0.000000 2.440278 3.777945 3.003646 3.009084 3.690916 1.103228 3.694084 4.837719 4.844859 2.213160 5.773699 5.756770 7.105079 0.000000 2.437111 3.137695 3.858433 3.160312 4.670789 1.105575 4.357254 6.007906 5.522460 2.195106 6.912683 6.687908 8.355534 1.792426 0.000000 2.475665 3.251571 1.018247 3.469987 2.132212 3.469550 3.301968 2.824782 4.543540 3.677679 4.221107 4.891253 5.308403 3.579283 4.460514 0.000000 2.474448 3.278870 3.471560 1.018252 3.305095 3.443134 2.133586 4.552947 2.835187 4.874996 4.931113 4.222877 6.443408 3.581885 3.327477 4.447604 0.000000 4.554132 5.558090 2.831981 4.532941 2.175585 5.591945 3.459917 1.096969 3.947436 6.115467 2.188413 3.442198 2.756370 5.263213 6.523278 2.722275 5.469760 0.000000 4.565452 5.586304 4.533934 2.849174 3.455535 5.593603 2.178682 3.946061 1.095630 7.020848 3.464418 2.188037 4.743031 5.285830 5.727413 5.467101 2.745737 5.043007 0.000000 3.822244 4.330359 4.579639 5.123322 5.735962 2.183532 5.996325 6.846487 7.281342 1.104522 8.008860 8.177654 9.265466 2.594454 2.514312 4.679575 5.598121 6.986909 7.737734 0.000000 2.994824 2.907507 3.962566 4.628604 5.281848 2.192332 5.586103 6.470168 6.964804 1.103836 7.707881 7.898722 9.008751 3.122937 2.570797 3.970433 5.103527 6.602277 7.451984 1.790549 0.000000 3.105554 3.707879 3.274403 4.610342 4.557583 2.201927 5.182921 5.519669 6.530041 1.105302 6.813065 7.224061 7.970200 2.544919 3.118904 3.104416 5.342404 5.485186 7.195665 1.782801 1.791335 0.000000 6.090497 7.186127 5.309013 4.700533 3.902662 7.189184 3.421443 3.438049 2.174069 8.425078 2.172873 1.095982 2.756406 6.710805 7.612848 5.980617 4.981737 4.347247 2.505510 9.187660 8.952039 8.290182 0.000000 7.251626 8.329630 5.956273 6.286449 4.624307 8.351942 4.870002 3.469866 4.073758 9.313503 2.178078 2.656068 1.103608 7.823772 9.017306 6.281516 6.834548 3.826943 4.753603 10.105862 9.873932 8.900009 2.393733 0.000000 6.866129 8.053856 5.338007 6.241456 4.211722 7.731669 4.877024 2.894361 4.510384 8.488717 2.184918 3.276605 1.107022 7.123268 8.543132 5.477837 6.983928 2.852437 5.405787 9.218657 9.136068 7.918968 3.502345 1.783616 0.000000 6.814128 7.717603 5.303558 6.242656 4.191499 8.047256 4.881575 2.857585 4.534161 8.778996 2.184221 3.307981 1.106647 7.658784 8.843648 5.367894 6.950297 2.781836 5.438502 9.654609 9.236934 8.231449 3.553508 1.784106 1.780249 0.000000 C9H13N2OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.08286099999992 AuxInfo=1/0/N:10,13,6,12,9,8,11,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:26P4O1NNC3CC3C3C3CC3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s1;s4s5;s5;s7;s6;s8;s9s11;s11;s6;s6;s3;s4;s8;s9;s10;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7334342 0.3709052 0.3442122 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= 5886 NPrTT= 29231 LenC2= 5414 LenP2D= 17935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -875.478448037425 -875.063387686136 0.415060351290 -875.623952595215 -0.560564909080 -875.863331094166 -0.239378498951 -875.938258818474 -0.074927724308 -875.953528679509 -0.015269861035 -875.954940051901 -0.001411372392 -875.955093301295 -0.000153249394 -875.955117863747 -0.000024562452 -875.955142617836 -0.000024754090 -875.955133836145 0.000008781691 -875.955143356802 -0.000009520657 -875.955143663165 -0.000000306363 -875.955143722704 -0.000000059539 -875.955143731007 -0.000000008304 -875.955143731214 -0.000000000207 -875.955143731239 -0.000000000025 -875.955143731239 0.000000000000 -875.955143731 18 8.721692378907e+02 -3.837051555002e+03 1.198411730887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.69D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 9.33D+01 1.86D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 4.33D-01 6.67D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.24D-04 9.72D-04. 49 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.69D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.85D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 7.21D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.954 2.163 123.740 5.917 -6.711 88.678 340.005 8.748 247.692 32.260 -20.544 163.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.300S 2018-03-16T19:33:11.000+01:00 -76.47352 -18.72578 -14.02441 -14.02415 -9.94797 -9.94630 -9.92592 -9.90593 -9.90464 -9.90204 -9.89908 -9.89307 -9.88668 -6.44495 -4.66203 -4.66160 -4.65894 -0.90288 -0.85507 -0.81224 -0.76269 -0.71567 -0.68599 -0.66420 -0.61687 -0.60069 -0.57191 -0.54363 -0.52660 -0.48296 -0.45668 -0.43487 -0.42697 -0.41178 -0.40204 -0.38571 -0.38196 -0.37558 -0.36295 -0.35131 -0.34627 -0.33255 -0.32526 -0.31615 -0.31397 -0.30201 -0.28321 -0.25911 -0.23519 -0.21780 -0.19838 -0.16769 -0.02765 -0.01061 -0.00499 -0.00098 0.04175 0.07873 0.08457 0.08675 0.09475 0.10173 0.10868 0.11218 0.12018 0.14389 0.14895 0.15503 0.16008 0.16033 0.16738 0.17433 0.18225 0.18698 0.20070 0.21050 0.22171 0.24011 0.24858 0.25415 0.25950 0.26979 0.27448 0.29066 0.30073 0.30266 0.31914 0.33615 0.34060 0.34565 0.35367 0.37544 0.38640 0.39349 0.39864 0.41376 0.42073 0.42162 0.42624 0.43462 0.43808 0.45588 0.47233 0.49984 0.51159 0.51331 0.54373 0.55690 0.60062 0.62108 0.63204 0.64021 0.64969 0.67235 0.72638 0.73956 0.74949 0.76320 0.77748 0.81366 0.82980 0.84063 0.85506 0.89891 0.91506 0.93510 0.94925 0.96841 0.98507 1.00270 1.01763 1.05579 1.06966 1.07440 1.08061 1.10039 1.11537 1.13178 1.13888 1.19723 1.26378 1.27430 1.31265 1.40304 1.42541 1.45417 1.54209 4.69292 4.71043 4.82636 6.31350 22.29305 22.52074 22.54737 22.59088 22.62128 22.62683 22.66660 22.70437 22.78840 31.50242 31.53084 41.50986 166.68712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O N N C C C C C C C C C H H H H H H H H H H H H H 1.227545 -0.591459 -0.862655 -0.859566 0.378509 -0.605430 0.351783 -0.509553 -0.351094 -0.643956 0.512128 -0.443680 -0.817973 0.252240 0.256791 0.326451 0.325165 0.227724 0.223389 0.228092 0.256499 0.217584 0.226501 0.223236 0.225919 0.225811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O N N C C C C C C C C C 1.227545 -0.591459 -0.536204 -0.534402 0.378509 -0.096399 0.351783 -0.281829 -0.127706 0.058219 0.512128 -0.217179 -0.143007 0.00000 -1.76902292e-01 -4.05349966e-01 -1.25462864e+00 2.02953922e+02 2.16264145e+00 1.23740157e+02 5.91674118e+00 -6.71145966e+00 8.86784403e+01 -14.3042 -3.7185 -0.0013 0.0013 0.0013 9.1088 34.4529 60.7401 67.3192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2921 60.6247 67.2173 99.5438 163.2194 177.8967 195.6892 231.5419 243.8074 265.2005 309.5161 321.8472 358.5989 409.4053 425.1433 436.7369 443.5736 464.0732 532.7580 593.8388 603.6517 661.1742 731.7055 748.7582 751.1106 769.1444 784.8969 801.0262 821.3573 865.3284 920.6943 938.2140 978.9216 1000.8330 1009.3092 1041.4458 1046.8196 1054.3362 1131.1597 1157.2372 1212.5668 1237.1732 1241.9383 1264.4492 1274.8030 1310.0967 1318.1149 1395.2067 1395.5492 1411.6130 1424.0267 1463.0693 1471.1723 1478.1942 1480.5575 1482.7171 1504.3355 1607.6793 1628.7105 2970.9551 2988.3045 3017.2219 3046.3409 3077.1755 3080.9347 3087.9832 3104.3641 3124.8991 3127.4636 3150.8031 3608.4192 3609.1964 2.7937 3.6506 1.0812 2.9982 2.9364 3.4165 2.7013 2.1840 2.3535 2.6766 4.0755 4.3285 2.4854 3.4796 2.1746 2.9019 1.6155 2.3343 4.9723 3.5693 5.8977 5.9938 5.4892 3.3385 1.3772 4.9674 3.7602 1.3945 3.9242 1.4775 1.3606 2.9812 1.8244 1.4764 1.9603 2.3959 1.5227 2.2940 1.5618 2.1194 1.4508 1.4454 1.4161 1.3770 1.6537 2.5357 1.7326 1.1972 1.2792 2.6749 1.0813 4.0129 1.0481 1.0413 1.1706 1.0499 3.4819 6.4082 7.3399 1.0373 1.0355 1.0594 1.0977 1.0997 1.0982 1.1016 1.1026 1.0912 1.0880 1.0968 1.0775 1.0791 0.0019 0.0079 0.0029 0.0175 0.0461 0.0637 0.0609 0.0690 0.0824 0.1109 0.2300 0.2642 0.1883 0.3436 0.2316 0.3261 0.1873 0.2962 0.8315 0.7416 1.2662 1.5438 1.7315 1.1028 0.4578 1.7314 1.3648 0.5272 1.5598 0.6518 0.6795 1.5461 1.0301 0.8713 1.1766 1.5311 0.9831 1.5025 1.1774 1.6722 1.2568 1.3034 1.2869 1.2972 1.5834 2.5643 1.7736 1.3731 1.4678 3.1405 1.2919 5.0610 1.3365 1.3406 1.5119 1.3600 4.6425 9.7586 11.4717 5.3946 5.4482 5.6822 6.0018 6.1354 6.1421 6.1889 6.2603 6.2782 6.2698 6.4152 8.2660 8.2817 0.2431 1.9678 0.4055 1.0974 5.4881 4.7906 3.9225 4.7195 9.3745 1.7028 14.5013 2.1318 10.1538 13.3771 63.3363 18.3325 24.6998 159.9511 11.1127 8.6442 16.6134 48.5730 14.3172 0.3858 9.2612 61.6052 26.7013 72.4272 110.6570 15.7027 1.7365 13.0771 37.8549 2.5274 29.8417 20.3226 12.4375 79.4062 14.7509 1.4140 0.4411 2.0223 1.8522 1.4648 47.9599 320.6063 134.9246 13.2334 6.0271 8.8806 7.2337 41.3938 12.5463 16.8326 40.9008 10.0182 203.4868 4.5887 6.9263 57.5935 30.5949 9.0952 25.5879 14.4971 20.5662 14.8543 22.1080 14.8913 16.2661 18.1387 80.3547 12.5149 15 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.06 -0.02 -0.03 -0.07 -0.01 -0.04 -0.04 -0.02 0.00 -0.05 -0.04 -0.03 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.04 0.01 0.01 0.00 0.00 -0.01 0.25 0.20 0.08 -0.03 0.04 0.03 -0.01 0.03 0.01 -0.05 0.07 0.06 0.01 -0.27 0.03 -0.20 0.06 -0.16 -0.05 -0.04 -0.02 0.02 -0.05 -0.06 -0.06 0.01 0.02 0.02 0.00 -0.02 0.26 0.26 0.08 0.23 0.43 0.05 0.47 0.10 0.19 0.00 0.05 0.03 -0.04 0.08 0.05 -0.07 0.04 0.08 -0.05 0.10 0.08 0.01 -0.02 0.04 0.15 0.00 -0.06 -0.03 0.03 0.21 0.00 0.00 0.10 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