Gaussian 09 GINC-KIMIK2104 CBGUSER 000032637 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.85179999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1682.inp" -scrdir="/scratch/" chk=000032637.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 19 19 20 20 20 14 15 16 16 17 16 18 17 18 12 13 21 22 14 23 24 15 25 26 27 28 29 30 20 19 1.8108 1.8087 1.8099 1.8108 1.8086 1.8099 1.4675 1.4698 1.4005 1.3555 1.3428 1.3554 1.3428 1.3428 1.3428 1.5235 1.5239 1.0956 1.0967 1.5281 1.0957 1.0975 1.5271 1.0974 1.0957 1.0969 1.0967 1.0961 1.0971 1.4906 1.4906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 14 14 15 16 16 17 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 7 7 7 12 12 27 7 7 7 13 13 29 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 16 17 18 18 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 9 9 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 116.3676 119.4355 117.4291 114.4121 114.4171 113.3691 110.1714 109.8857 109.816 109.8803 109.8161 107.223 111.6373 109.8683 109.1476 109.7099 109.3376 107.0252 111.4181 109.2471 109.832 109.4313 109.7368 107.0732 110.6075 109.5719 111.3399 110.3036 107.2808 107.6749 110.5727 112.2217 109.3143 107.1157 110.241 107.3061 117.7349 117.7264 124.5387 126.6349 116.6795 116.6856 126.6281 116.6867 116.6853 105.5565 107.8669 110.838 105.7791 115.742 110.6169 105.5582 107.8658 110.8352 105.776 115.7459 110.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 17 17 16 16 18 18 16 16 18 18 17 17 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 16 16 18 18 17 17 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 19 12 27 28 12 27 28 13 29 30 13 29 30 8 9 8 9 7 9 10 20 7 8 10 19 8 20 9 19 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 4 5 6 4 5 6 1 2 3 1 2 3 52.7158 -69.0964 171.9007 -156.8178 81.37 -37.6329 -53.0381 -172.5698 68.5035 155.8876 36.3559 -82.5708 -0.0042 179.9922 150.1552 -29.8484 -179.9892 0.0146 0.0001 179.9923 179.9754 -0.0284 0.0307 -179.9732 0.0012 -179.991 -0.018 179.9859 55.3445 177.2916 -65.6416 176.5512 -61.5017 55.565 -65.7371 56.21 173.2767 -55.5697 65.4593 -177.3788 -176.7796 -55.7506 61.4113 65.5118 -173.4591 -56.2973 -52.7351 68.6456 -174.3452 -174.7735 -53.3928 63.6164 68.1404 -170.479 -53.4697 53.2352 175.7998 -67.7578 -67.6862 54.8784 171.3208 175.0994 -62.336 54.1065 -119.9966 0.1454 120.4062 59.9965 -179.8616 -59.6007 -119.993 0.146 120.4073 60.0035 -179.8575 -59.5962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 63990 LenC2= 10776 LenP2D= 31829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.54D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00617 0.00641 0.00720 0.00894 0.01170 0.01650 0.01701 0.02181 0.02369 0.02420 0.02451 0.02744 0.03537 0.04111 0.04346 0.04355 0.04705 0.04946 0.05032 0.05597 0.05915 0.06135 0.06916 0.08024 0.08084 0.08109 0.08346 0.08906 0.09195 0.09406 0.11028 0.11049 0.11743 0.12044 0.12117 0.12379 0.16139 0.16439 0.22114 0.22814 0.23898 0.24985 0.24998 0.25000 0.25000 0.25000 0.25008 0.25032 0.25053 0.25140 0.25274 0.25302 0.25325 0.25362 0.25446 0.25474 0.28231 0.28669 0.28945 0.29119 0.29589 0.31666 0.33379 0.33910 0.33968 0.33974 0.34003 0.34043 0.34081 0.34109 0.34150 0.34167 0.34326 0.34407 0.34983 0.37749 0.45864 0.51047 0.51329 0.53501 0.54578 0.56517 0.58105 RFO step: Lambda=-4.77392424D-07. 1 2 3 0.00166344 0.00000176 0.00000000 0.00000396 0.00000362 0.00000362 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D69 D70 D71 D72 D73 D74 D75 D76 3.52251 3.49115 3.51874 3.51862 3.49186 3.52272 2.80522 2.80559 2.57014 2.62461 2.54095 2.62445 2.54113 2.58161 2.58165 2.92410 2.92350 2.08914 2.09712 2.92089 2.09018 2.09224 2.92249 2.09222 2.09018 2.09619 2.07834 2.07860 2.09646 2.90242 2.90258 2.02001 2.13059 2.13185 2.01276 2.01254 1.98392 1.93170 1.92530 1.90817 1.92413 1.90836 1.86487 1.93931 1.93229 1.91796 1.89704 1.90364 1.87209 1.94104 1.91763 1.93255 1.90277 1.89609 1.87217 1.92476 1.88256 1.88745 1.91599 1.95474 1.89658 1.92325 1.88728 1.88354 1.95601 1.91687 1.89512 2.06945 2.06926 2.14448 2.20623 2.06565 2.01130 2.20640 2.06564 2.01115 1.89696 1.90227 1.89875 1.89728 1.96727 1.90045 1.89699 1.90260 1.90210 1.89716 1.96733 1.89682 0.96890 -1.12330 3.11170 -2.13245 2.05852 0.01035 -0.96703 -3.11034 1.12595 2.13430 -0.00901 -2.05590 -0.01195 3.13215 -3.11074 0.03336 -3.13227 0.00670 0.00296 -3.13457 3.12852 -0.01045 0.00529 -3.13612 -0.00761 3.13003 0.00312 -3.13865 0.95364 3.06346 -1.15488 3.08785 -1.08551 0.97934 -1.14949 0.96033 3.02518 -0.95350 1.15483 -3.06346 -3.08840 -0.98007 1.08482 1.14951 -3.02535 -0.96045 -0.93669 1.13520 -3.03956 -3.06713 -0.99524 1.11318 1.18024 -3.03105 -0.92264 0.93492 3.03738 -1.13779 -1.18213 0.92033 3.02834 3.06616 -1.11456 0.99345 -2.12098 -0.01336 2.09083 1.02423 3.13185 -1.04715 -2.09984 0.00540 2.11220 1.04192 -3.13604 -1.02923 -0.00004 -0.00002 0.00011 0.00006 0.00000 0.00001 0.00001 0.00003 0.00009 0.00009 -0.00001 0.00011 -0.00003 -0.00012 -0.00009 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00008 -0.00011 0.00010 -0.00011 0.00001 0.00010 -0.00011 0.00001 0.00004 0.00003 0.00007 0.00006 -0.00018 -0.00002 0.00006 0.00003 -0.00003 0.00002 -0.00015 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00005 -0.00001 -0.00003 -0.00008 0.00003 -0.00004 0.00003 0.00005 -0.00005 0.00000 0.00013 0.00010 0.00004 -0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00009 0.00001 0.00000 -0.00010 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00005 0.00020 -0.00009 -0.00011 -0.00002 0.00001 -0.00015 -0.00017 0.00002 0.00007 0.00001 0.00005 0.00003 0.00006 0.00001 -0.00006 -0.00004 0.00007 -0.00004 0.00003 -0.00005 0.00001 0.00008 -0.00003 -0.00003 0.00012 -0.00006 -0.00003 0.00009 0.00002 -0.00015 0.00013 -0.00006 -0.00004 0.00005 0.00008 -0.00017 0.00001 0.00003 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0.00020 -0.00002 -0.00001 0.00013 -0.00003 -0.00008 0.00000 0.00004 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00000 0.00001 0.00019 -0.00010 -0.00006 0.00012 -0.00011 -0.00005 -0.00003 0.00005 0.00018 -0.00023 -0.00014 0.00017 -0.00002 0.00013 0.00003 0.00001 -0.00030 0.00014 0.00002 0.00020 -0.00021 -0.00015 0.00005 0.00009 -0.00006 -0.00017 0.00020 0.00003 -0.00022 0.00023 0.00004 0.00018 -0.00022 0.00007 -0.00017 0.00010 0.00010 -0.00015 0.00005 -0.00004 0.00010 0.00056 0.00000 -0.00033 -0.00027 0.00003 0.00010 -0.00013 -0.00011 -0.00031 0.00042 0.00014 0.00018 0.00008 0.00147 0.00151 0.00141 -0.00010 0.00001 -0.00028 -0.00143 -0.00132 -0.00161 0.00003 0.00010 0.00145 0.00151 0.00028 0.00021 0.00039 -0.00022 -0.00067 -0.00060 0.00047 0.00025 -0.00052 0.00007 0.00005 0.00027 -0.00020 -0.00048 -0.00013 0.00001 -0.00027 0.00009 -0.00015 -0.00043 -0.00007 0.00019 0.00028 0.00055 0.00011 0.00020 0.00047 0.00017 0.00026 0.00053 0.00010 0.00026 0.00032 0.00021 0.00038 0.00043 0.00021 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0.00071 0.00072 0.00068 0.00068 0.00069 0.00065 0.00122 0.00045 0.00124 0.00047 -0.00064 0.00017 0.00028 -0.00034 0.00019 -0.00061 0.00069 -0.00019 -0.00023 0.00037 -0.00030 0.00056 0.00014 -0.00015 0.00013 0.00027 -0.00002 0.00025 0.00019 -0.00009 0.00018 -0.00017 0.00000 0.00021 -0.00017 0.00000 0.00021 -0.00018 -0.00001 0.00020 0.00030 0.00053 0.00047 0.00039 0.00062 0.00056 0.00043 0.00066 0.00060 -0.00028 -0.00046 -0.00044 -0.00045 -0.00063 -0.00061 -0.00044 -0.00063 -0.00060 0.00281 0.00256 0.00249 0.00226 0.00201 0.00194 -0.00189 -0.00187 -0.00224 -0.00267 -0.00265 -0.00303 3.52233 3.49122 3.51923 3.51887 3.49203 3.52282 2.80519 2.80570 2.57013 2.62485 2.54101 2.62471 2.54112 2.58137 2.58150 2.92396 2.92337 2.08919 2.09710 2.92091 2.09013 2.09227 2.92258 2.09221 2.09017 2.09632 2.07833 2.07854 2.09649 2.90242 2.90254 2.02027 2.13048 2.13171 2.01276 2.01255 1.98378 1.93173 1.92521 1.90818 1.92426 1.90830 1.86485 1.93935 1.93235 1.91807 1.89676 1.90357 1.87223 1.94106 1.91771 1.93259 1.90285 1.89576 1.87227 1.92491 1.88270 1.88721 1.91594 1.95481 1.89653 1.92334 1.88705 1.88369 1.95608 1.91672 1.89518 2.06950 2.06947 2.14421 2.20642 2.06540 2.01136 2.20659 2.06541 2.01119 1.89697 1.90244 1.89922 1.89734 1.96679 1.90025 1.89708 1.90273 1.90198 1.89711 1.96691 1.89720 0.96819 -1.12412 3.11100 -2.13314 2.05774 0.00968 -0.96632 -3.10962 1.12663 2.13497 -0.00833 -2.05526 -0.01074 3.13260 -3.10950 0.03384 -3.13290 0.00687 0.00324 -3.13491 3.12871 -0.01106 0.00598 -3.13631 -0.00785 3.13040 0.00282 -3.13809 0.95378 3.06331 -1.15475 3.08812 -1.08553 0.97959 -1.14930 0.96024 3.02536 -0.95368 1.15483 -3.06326 -3.08858 -0.98007 1.08503 1.14932 -3.02535 -0.96026 -0.93639 1.13574 -3.03909 -3.06674 -0.99462 1.11374 1.18067 -3.03040 -0.92204 0.93464 3.03692 -1.13823 -1.18258 0.91970 3.02774 3.06572 -1.11519 0.99285 -2.11817 -0.01080 2.09333 1.02649 3.13386 -1.04520 -2.10173 0.00353 2.10996 1.03925 -3.13868 -1.03226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000039 0.009601 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.332219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 19 19 20 20 20 14 15 16 16 17 16 18 17 18 12 13 21 22 14 23 24 15 25 26 27 28 29 30 20 19 1.864 1.8474 1.862 1.862 1.8478 1.8641 1.4845 1.4847 1.3601 1.3889 1.3446 1.3888 1.3447 1.3661 1.3662 1.5474 1.547 1.1055 1.1097 1.5457 1.1061 1.1072 1.5465 1.1072 1.1061 1.1093 1.0998 1.0999 1.1094 1.5359 1.536 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 14 14 15 16 16 17 12 12 12 13 13 21 11 11 11 14 14 23 11 11 11 15 15 25 7 7 7 12 12 27 7 7 7 13 13 29 7 7 8 8 8 10 9 9 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 16 17 18 18 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 9 9 10 20 20 10 19 19 2 3 18 3 18 18 5 6 17 6 17 17 115.7381 122.0738 122.1462 115.3224 115.3102 113.67 110.6783 110.3116 109.3298 110.2446 109.3412 106.8494 111.1143 110.7122 109.8907 108.6924 109.0703 107.2631 111.2133 109.8721 110.7269 109.0204 108.6382 107.2672 110.2805 107.8626 108.1432 109.7784 111.9984 108.6659 110.1943 108.1333 107.9186 112.071 109.8283 108.5824 118.5707 118.5598 122.8694 126.4076 118.353 115.239 126.4172 118.3526 115.2302 108.688 108.992 108.7906 108.7064 112.7163 108.8878 108.6896 109.0107 108.9825 108.6991 112.7198 108.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 17 17 16 16 18 18 16 16 18 18 17 17 13 13 13 21 21 21 22 22 22 12 12 12 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 16 16 18 18 17 17 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 19 12 27 28 12 27 28 13 29 30 13 29 30 8 9 8 9 7 9 10 20 7 8 10 19 8 20 9 19 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 4 5 6 4 5 6 1 2 3 1 2 55.5141 -64.3605 178.2875 -122.1806 117.9447 0.5928 -55.4068 -178.2094 64.5124 122.2862 -0.5165 -117.7947 -0.6849 179.4589 -178.2323 1.9115 -179.4658 0.3838 0.1696 -179.5977 179.2509 -0.5986 0.3031 -179.6865 -0.4363 179.3374 0.1789 -179.8312 54.6393 175.5232 -66.1697 176.921 -62.1951 56.1121 -65.861 55.0229 173.33 -54.6316 66.1668 -175.5235 -176.9526 -56.1541 62.1556 65.8618 -173.3397 -55.03 -53.6683 65.0424 -174.1542 -175.7337 -57.023 63.7804 67.6227 -173.6666 -52.8631 53.5668 174.0293 -65.1908 -67.7312 52.7313 173.5112 175.6779 -63.8596 56.9203 -121.523 -0.7653 119.796 58.684 179.4417 -59.997 -120.3118 0.3092 121.0203 59.6974 -179.6816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.85179999999986 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882149 0.000000 2.926700 2.885721 0.000000 5.878449 6.935881 5.083696 0.000000 6.936364 7.815867 6.927810 2.882157 0.000000 5.084602 6.928300 5.854209 2.926665 2.885613 0.000000 5.948918 4.987396 5.947860 5.948637 4.987647 5.948349 0.000000 5.104713 5.218143 5.098498 3.718655 2.911017 3.718076 2.359179 0.000000 3.718725 2.911040 3.718151 5.104507 5.218144 5.098715 2.358977 2.399599 0.000000 3.125457 4.036411 3.116057 3.125390 4.036443 3.116170 4.109284 2.399575 2.399591 0.000000 8.594852 7.135832 8.545647 8.555172 7.156645 8.607477 2.886103 5.064509 5.055524 6.993134 0.000000 8.213067 7.262912 8.410330 7.715970 5.962082 7.502734 2.463113 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6.085390 5.004451 3.633514 3.612834 1.490569 0.000000 5.279458 6.402444 5.268308 1.810759 1.808633 1.809881 4.772143 2.412992 4.171737 2.413079 7.411199 6.408991 7.234084 4.969689 5.997390 3.633550 1.490649 3.612920 4.826088 0.000000 9.415618 7.912640 9.515707 9.600210 8.071259 9.505143 3.880122 6.058592 5.993818 7.980945 1.095597 2.158021 2.158259 3.471353 3.468449 5.276214 7.355431 7.305718 8.298083 8.392023 0.000000 9.091368 7.526708 8.699205 8.545516 7.256575 8.947661 3.291763 5.310584 5.425368 7.269286 1.096659 2.157930 2.158238 2.814792 2.808625 4.621530 6.595393 6.682217 7.746928 7.585295 1.764795 0.000000 9.154271 8.311011 9.301692 8.109499 6.097923 7.942861 3.405975 4.815252 5.742284 7.111177 2.157901 1.095731 3.451986 2.159854 3.917926 4.592079 6.145716 6.850155 8.144955 6.830381 2.501362 2.467043 0.000000 8.007202 7.224107 8.582959 8.052194 6.212268 7.437667 2.774552 4.424940 4.872844 6.448122 2.149992 1.097458 2.775057 2.156385 3.338416 3.930703 5.685194 6.018152 7.189398 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5.581632 6.880848 5.816827 2.506223 3.097858 1.782148 0.000000 6.529156 5.440917 7.472933 8.308336 7.096100 7.443855 2.790597 4.596764 3.833958 5.834630 2.187144 2.839309 1.107156 3.388319 2.175671 3.561568 5.571689 5.003404 5.848439 6.858125 2.504860 3.097554 3.858952 2.686148 0.000000 7.634462 5.875434 8.102129 9.348455 8.288602 8.917802 3.431129 5.674505 4.651457 6.941417 2.197262 3.510956 1.106075 3.958147 2.169899 4.477021 6.729996 5.949765 6.658146 8.093759 2.555570 2.498550 4.362138 3.859459 1.782186 0.000000 8.022993 6.957346 7.659570 6.784356 5.291245 7.165520 2.108135 3.534385 4.335974 5.722141 2.836246 2.186295 3.376624 1.109258 2.789153 3.173328 4.842757 5.418336 6.762294 5.752088 3.848945 2.672020 2.484890 3.093012 4.068701 4.186111 0.000000 7.205358 6.838896 7.204242 5.573678 3.677572 5.550521 2.104750 2.286383 3.935404 4.695846 3.518180 2.207307 3.946345 1.099812 3.432798 2.551421 3.582213 4.738250 6.233793 4.270429 4.366699 3.860906 2.557229 2.495181 4.185595 4.987916 1.794699 0.000000 5.550072 3.680584 5.580312 7.229382 6.840019 7.182773 2.104899 3.936672 2.288892 4.698321 3.520195 3.948043 2.209067 3.432771 1.099950 2.552885 4.740167 3.584929 4.273511 6.235278 4.367652 3.863761 4.989813 4.186665 2.495574 2.558823 3.765359 4.205570 0.000000 7.160656 5.273009 6.766264 7.690971 6.972140 8.013955 2.109142 4.342372 3.527883 5.722716 2.840669 3.381642 2.187788 2.791325 1.109401 3.174061 5.424062 4.837579 5.740433 6.773067 3.852428 2.677354 4.191689 4.072881 3.093635 2.485000 2.606967 3.766823 1.793988 0.000000 0.1915574 0.1787756 0.1063628 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= 254 254 254 254 254 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 13530 NPrTT= 63990 LenC2= 10786 LenP2D= 31814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.77D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3364.75351070813 -3364.59932758605 0.154183122080 -3364.90850895706 -0.309181371009 -3364.76440917562 0.144099781442 -3365.06193238907 -0.297523213459 -3365.07078818579 -0.008855796716 -3365.07560318561 -0.004814999824 -3365.07578702674 -0.000183841124 -3365.07582162900 -0.000034602258 -3365.07582523829 -0.000003609298 -3365.07608853735 -0.000263299055 -3365.07608866205 -0.000000124698 -3365.07608861317 0.000000048876 -3365.07608936372 -0.000000750551 -3365.07608939278 -0.000000029058 -3365.07608939692 -0.000000004144 -3365.07608939754 -0.000000000618 -3365.07608939758 -0.000000000035 -3365.07608939757 0.000000000007 -3365.07608940 19 3.355820375179e+03 -1.302113630692e+04 3.773453043293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645335. IVT= 237834 IEndB= 237834 NGot= 2818572288 MDV= 2168659374 LenX= 2168659374 LenY= 2168587109 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46955680e+00 5.76062682e-02 -2.00101902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014879221 0.006617730 0.022791217 -0.021939718 -0.013219500 -0.000036032 0.014816770 0.005289596 -0.023343234 0.014634496 -0.006840565 -0.023050514 -0.021709027 0.013621115 0.000171459 0.014808356 -0.005553820 0.023106063 0.035797300 -0.002350851 -0.003966923 0.005339710 0.013616034 0.002124365 0.006278738 -0.013371596 -0.001335594 0.016556392 0.000924004 -0.000856307 -0.006091800 -0.000583241 0.001780195 -0.003645344 -0.000639737 0.000273322 -0.003879180 -0.000758757 -0.000983453 -0.005117294 0.008533049 0.007446681 -0.010488864 -0.014258776 0.007857005 -0.051418592 0.002179371 0.001972139 -0.012816221 0.009777881 0.002100884 -0.015286901 -0.010588368 0.000319148 0.009376316 -0.017558254 0.000760838 0.009810579 0.017403860 -0.000703802 -0.006819684 -0.000372707 0.001542450 -0.001607560 0.001860256 -0.007804023 -0.000721193 0.007091985 -0.000673417 0.001345877 -0.000898786 0.006351727 0.001637681 -0.002179694 0.005880669 -0.001143522 -0.005989984 -0.003705740 -0.000109827 0.003785470 -0.008399594 0.008714540 -0.001180060 -0.001768243 0.009781262 0.002729512 0.001470206 -0.000982510 0.002914833 -0.009321492 0.051418592 0.011456633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3365.10155556153 -3365.10158449543 -0.000028933897 -3365.10158269728 0.000001798147 -3365.10158509843 -0.000002401144 -3365.10158518114 -0.000000082715 -3365.10158520721 -0.000000026066 -3365.10158521060 -0.000000003394 -3365.10158521069 -0.000000000091 -3365.10158521077 -0.000000000080 -3365.10158521 9 3.354613129020e+03 -1.296450043407e+04 3.746094861277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645335. IVT= 237834 IEndB= 237834 NGot= 2818572288 MDV= 2168659374 LenX= 2168659374 LenY= 2168587109 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725356 -100.725350 -100.723504 -100.723487 -100.723441 -100.723334 -14.070434 -14.041828 -14.041819 -14.034497 -10.086748 -10.086708 -10.045079 -10.028692 -10.028681 -9.952812 -9.952641 -9.918649 -9.918527 -9.916182 -9.204087 -9.204081 -9.202084 -9.202061 -9.202006 -9.201899 -7.030985 -7.030980 -7.028963 -7.028946 -7.028877 -7.028775 -7.015744 -7.015742 -7.015282 -7.015281 -7.013817 -7.013794 -7.013747 -7.013639 -7.013370 -7.013342 -7.013311 -7.013198 -0.988752 -0.920052 -0.888031 -0.860481 -0.843238 -0.840702 -0.765731 -0.765026 -0.763862 -0.763656 -0.750215 -0.718242 -0.681153 -0.675231 -0.632609 -0.600196 -0.573600 -0.549545 -0.539943 -0.534173 -0.501918 -0.465935 -0.460107 -0.447893 -0.436122 -0.432946 -0.429935 -0.427675 -0.420064 -0.414586 -0.405747 -0.396306 -0.391802 -0.367010 -0.348537 -0.341770 -0.334103 -0.328305 -0.315602 -0.308019 -0.306042 -0.304426 -0.303963 -0.300886 -0.300036 -0.294855 -0.290232 -0.282855 -0.278950 -0.276469 -0.275748 -0.265456 -0.264998 -0.239630 -0.238385 -0.228822 -0.124980 -0.104271 -0.090931 -0.090092 -0.050843 -0.042058 -0.033427 -0.012311 0.052052 0.066735 0.073850 0.079664 0.080345 0.090576 0.097049 0.115039 0.125283 0.130873 0.138655 0.147445 0.149275 0.159818 0.164858 0.170857 0.175769 0.180060 0.186484 0.198662 0.199861 0.205897 0.223347 0.246609 0.253502 0.261064 0.263091 0.274709 0.276517 0.280640 0.302520 0.305734 0.306563 0.307362 0.308712 0.320177 0.335387 0.341673 0.343649 0.362524 0.379989 0.385673 0.389929 0.405108 0.411925 0.425543 0.436547 0.440476 0.444753 0.445838 0.449784 0.463072 0.471388 0.499591 0.516060 0.523944 0.529065 0.543388 0.545855 0.568159 0.570949 0.572914 0.615562 0.619139 0.630513 0.631660 0.637433 0.653750 0.663182 0.665657 0.685880 0.686964 0.689491 0.702281 0.708858 0.732886 0.738406 0.753588 0.755901 0.767055 0.771615 0.785859 0.795878 0.813201 0.814194 0.831797 0.847808 0.858575 0.903811 0.922585 0.932210 0.941649 0.946390 0.968806 0.975987 0.997093 1.005293 1.012105 1.042259 1.049992 1.077488 1.092041 1.092334 1.112573 1.134853 1.164619 1.182448 1.198896 1.214552 1.248217 1.306832 1.327102 1.425023 1.426257 1.463980 1.494438 5.846188 5.852485 5.852726 5.853750 5.872218 5.878322 5.881663 5.885236 5.888253 5.888731 5.895242 5.895894 5.896109 5.899557 5.900092 5.903432 5.908438 5.909284 8.577251 8.655630 8.673243 8.702274 8.726345 8.754240 22.362210 22.411796 22.421652 22.467896 22.505285 22.527607 22.553991 22.582101 22.640195 22.640468 31.440853 31.486940 31.527150 31.538294 217.452287 217.540764 217.550612 217.579869 217.609991 217.642290 137.016876 137.016875 137.016926 137.016927 137.016930 137.016930 22.045695 22.043726 22.044922 22.044291 15.960880 15.961034 15.956547 15.955198 15.955383 15.957697 15.957718 15.957850 15.957900 15.958372 21.398299 21.398283 21.398430 21.398435 21.398447 21.398450 20.477979 20.477965 20.478219 20.478231 20.478262 20.478265 20.498026 20.498032 20.498663 20.498662 20.498110 20.498114 20.498118 20.498117 20.498736 20.498746 20.498727 20.498733 1.797114 1.886690 2.027074 2.160451 2.346872 2.211100 3.134704 3.042895 3.146746 3.152239 1.594784 1.488890 2.107808 1.874863 1.996339 1.509963 1.834443 2.449273 1.709992 1.579775 1.382836 1.715520 1.464472 1.570824 1.988552 1.116232 1.497802 1.476305 2.046891 2.155962 1.482985 1.302015 1.309038 1.228556 1.730777 1.700925 1.147532 1.664778 1.441337 1.638976 1.276342 2.311110 2.024249 2.288009 2.237104 2.331955 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-0.35113 -1.11545 0.47074 -0.58602 1.13301 0.72663 0.44369 0.22820 -0.13717 -0.24136 -0.12878 0.26605 0.00220 0.00532 0.01321 -0.01083 0.00818 -0.00906 0.00588 0.01246 -0.00250 -0.02835 0.00764 -0.00853 -0.00486 -0.02936 0.01410 -0.00086 -0.00724 -0.00239 -0.03470 -0.01514 -0.03624 0.00072 -0.01480 -0.00561 -0.02895 -0.02249 0.01130 -0.06689 -0.01737 -0.00196 -0.11929 -0.06989 -0.00343 -0.10551 0.00499 0.02807 -0.02037 0.01133 -0.00688 -0.00318 -0.00665 0.00029 -0.00323 -0.00105 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74388 1.22395 0.97500 1.01099 1.09694 0.91134 1.79880 1.80341 1.78415 0.22758 0.22711 0.22919 0.87357 0.93360 0.68223 0.85880 0.94557 0.55907 0.74387 1.22396 0.97503 1.01052 1.09853 0.90224 1.79596 1.78805 1.80255 0.22784 0.22865 0.22720 0.83716 0.73471 0.92247 0.77832 0.65536 0.92535 0.74388 1.22395 0.97500 1.01098 1.09711 0.91111 1.79139 1.80357 1.79141 0.22842 0.22708 0.22836 0.77649 0.93585 0.77758 0.71664 0.94659 0.69740 0.74388 1.22395 0.97500 1.01098 1.09715 0.91101 1.79110 1.80349 1.79177 0.22845 0.22709 0.22831 0.77273 0.93485 0.78235 0.71108 0.94522 0.70393 0.74387 1.22396 0.97503 1.01052 1.09852 0.90229 1.79605 1.78741 1.80310 0.22783 0.22873 0.22713 0.83830 0.72620 0.92978 0.78025 0.64272 0.93635 0.74388 1.22395 0.97500 1.01099 1.09693 0.91145 1.79902 1.80352 1.78382 0.22756 0.22709 0.22924 0.87648 0.93509 0.67779 0.86301 0.94603 0.55478 1.15918 0.83107 0.82280 0.70327 0.96201 0.97664 1.13974 0.06266 0.07037 0.37439 1.15970 0.83029 0.88693 0.73090 0.97490 1.08552 0.88353 0.00676 0.20161 0.28325 1.15971 0.83029 0.88695 0.73103 0.97558 1.07978 0.88847 0.00791 0.19196 0.29176 1.15975 0.83024 0.89108 0.74076 1.13736 0.90557 0.89077 0.26617 -0.17024 0.27798 1.17429 0.81429 0.72284 0.62572 0.88578 0.84941 0.92176 0.14953 0.05018 0.21144 1.17429 0.81427 0.72452 0.61928 0.87358 0.89628 0.89172 0.08820 0.13764 0.15864 1.17429 0.81427 0.72454 0.61941 0.87384 0.89413 0.89340 0.08887 0.13431 0.16098 1.17430 0.81420 0.73222 0.65186 0.89561 0.81727 0.92771 0.10497 0.11521 0.16827 1.17430 0.81420 0.73218 0.65230 0.89309 0.82457 0.92232 0.10394 0.12288 0.16244 1.17437 0.81427 0.77963 0.24055 0.87853 0.86902 0.80212 -0.00869 0.18108 0.17245 1.17441 0.81415 0.77995 0.26071 0.87999 0.88759 0.77666 0.10786 -0.15475 0.19911 1.17441 0.81415 0.77995 0.26076 0.88005 0.88787 0.77620 0.10846 -0.16645 0.20978 1.17481 0.81362 0.69689 1.17107 0.79350 0.84139 0.75642 0.18474 0.17704 0.16836 1.17481 0.81362 0.69692 1.17102 0.79358 0.83807 0.75946 0.18466 0.17710 0.16826 0.51426 0.25592 0.51259 0.29233 0.51238 0.27417 0.51182 0.27231 0.51185 0.27268 0.51239 0.27417 0.51215 0.27037 0.50805 0.20849 0.50801 0.20840 0.51210 0.27021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C H H H H H H H H H H 0.114810 0.122200 0.117198 0.117651 0.121968 0.114356 -0.102142 -0.043402 -0.043443 0.070557 -0.405249 -0.378421 -0.378039 -0.401610 -0.402229 0.096668 0.274308 0.274808 -0.777835 -0.777512 0.229818 0.195079 0.213449 0.215871 0.215472 0.213449 0.217477 0.283459 0.283591 0.217694 0.00000 -2.85930806e+00 3.00743581e-02 -3.14611069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2676 0.0764 -0.7997 7.3119 -148.7438 -166.7880 -155.5090 -0.0747 0.5160 -0.8934 8.2698 -9.7744 1.5046 -0.0747 0.5160 -0.8934 -330.7077 2.5003 -29.4638 -112.0372 1.4929 -21.9987 -78.5162 -0.1651 -14.2200 -2.4482 -6411.6741 -5322.4361 -947.2948 17.2803 -153.0837 15.6732 -163.8136 -117.0547 -163.8311 -1983.9710 -1206.2817 -1047.2841 -58.7157 -42.8628 3.9723 0 -3365.1015852 8.12E-9 5.318E-5 6.148382,-7.2670373,1.1186552,-0.0555537,0.3836202,-0.664213 C01 [X(C10H10Cl6N4)] -2.8593081 0.0300744 -0.3146111 @ -0.000021762 -0.000011208 -0.000036312 -0.000050960 0.000050207 0.000016867 0.000046183 -0.000005360 -0.000104445 0.000026286 -0.000016093 -0.000076955 -0.000039603 -0.000036867 -0.000008288 0.000012559 0.000010062 -0.000003284 -0.000070283 0.000031120 -0.000024467 0.000103612 0.000138869 0.000021937 0.000145174 -0.000149158 0.000027334 -0.000022967 0.000015526 0.000098929 0.000033306 0.000000803 0.000015696 -0.000004667 -0.000018328 0.000014185 -0.000023252 0.000063336 0.000041235 -0.000027870 0.000019207 0.000015631 -0.000030569 -0.000064746 0.000002208 -0.000105064 -0.000008311 -0.000038166 0.000012882 -0.000148613 -0.000057704 -0.000019692 0.000107932 -0.000140053 -0.000011214 0.000018662 0.000192460 0.000015830 -0.000061404 0.000053237 -0.000004833 0.000018306 0.000001413 -0.000003185 0.000001131 0.000003143 0.000027208 -0.000001382 -0.000017916 0.000008984 0.000016157 0.000007939 -0.000008679 0.000005078 0.000009561 0.000007456 0.000010206 -0.000006108 -0.000003889 0.000012120 -0.000018905 0.000010562 -0.000005638 0.000000682 0.000003755 0.000019589 0.000000854 -0.000005311 -0.000011203 0.000009289 388.85179999999986 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000032637 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H10Cl6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.85179999999986 0 1 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25907.inp" -scrdir="/scratch/" chk=000032637-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 35 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 2 2 2 2 0 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 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| 0.000485 0.000103 0.050087 0.015448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.167743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.6909063482 268 592 268 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.85179999999986 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015698 0.000000 3.033296 3.014421 0.000000 5.827896 6.968398 4.989386 0.000000 6.965461 7.905142 6.963962 3.014360 0.000000 4.982104 6.960027 5.844116 3.033694 3.016309 0.000000 6.010691 5.019237 6.006697 6.018944 5.019601 5.998142 0.000000 5.148357 5.281606 5.148583 3.795794 2.934828 3.778468 2.363367 0.000000 3.784593 2.934583 3.790355 5.158484 5.282010 5.138274 2.363162 2.439559 0.000000 3.135622 4.081908 3.129015 3.128249 4.082272 3.136381 4.113927 2.419673 2.419876 0.000000 8.263801 7.072554 8.719742 8.718498 7.049633 8.232562 2.914237 4.959416 4.967794 6.851091 0.000000 7.952563 7.232514 8.404356 7.609157 5.647236 7.078141 2.486625 3.952360 4.680445 6.114056 1.547367 0.000000 7.105271 5.675443 7.621150 8.410856 7.213209 7.918258 2.486185 4.673494 3.963465 6.116240 1.547048 2.545257 0.000000 7.271204 6.497456 7.269902 6.362113 4.725927 6.336940 1.484457 2.812841 3.748019 5.061071 2.550797 1.545667 2.963671 0.000000 6.344439 4.728104 6.359139 7.290384 6.497809 7.251729 1.484657 3.748737 2.814515 5.062615 2.552741 2.965935 1.546513 2.514350 0.000000 4.864564 4.315954 4.865175 4.875053 4.316278 4.854265 1.360057 1.388881 1.388798 2.753910 4.175527 3.568035 3.569017 2.489485 2.490530 0.000000 4.368871 5.103314 4.367577 2.772433 2.822347 2.769123 3.555629 1.344613 2.718176 1.366131 6.219741 5.247782 5.777675 4.156603 4.800042 2.309651 0.000000 2.770979 2.822034 2.770938 4.371687 5.103608 4.364503 3.555448 2.717938 1.344709 1.366150 6.226942 5.783000 5.257696 4.798905 4.158351 2.309503 2.287189 0.000000 1.864030 1.847438 1.862034 5.284435 6.494550 5.283069 4.838554 4.253318 2.475728 2.452448 7.335818 7.098592 6.159312 6.193537 5.103654 3.730290 3.684360 1.535982 0.000000 5.281872 6.494188 5.285797 1.861973 1.847814 1.864146 4.838668 2.475579 4.253436 2.452478 7.320413 6.140097 7.085661 5.101536 6.194243 3.730322 1.535897 3.684330 4.903539 0.000000 8.892839 7.802202 9.608787 9.600476 7.769228 8.853357 3.918079 5.828178 5.839346 7.680705 1.105528 2.191840 2.190702 3.511309 3.512409 5.098654 7.054046 7.064116 8.123581 8.101364 0.000000 8.983774 7.536225 9.119646 9.127729 7.525672 8.961627 3.329301 5.478286 5.482184 7.428906 1.109745 2.182356 2.182223 2.837072 2.839342 4.681070 6.778031 6.781265 7.880479 7.873680 1.779031 0.000000 8.952941 8.304771 9.335935 8.086223 5.847119 7.611801 3.431766 4.641274 5.679756 6.938378 2.197355 1.106074 3.510772 2.169864 3.960520 4.475861 5.939967 6.733686 8.104117 6.639261 2.556899 2.498394 0.000000 7.489603 7.128435 8.312033 7.448051 5.394498 6.489571 2.791101 3.816493 4.608675 5.832182 2.187674 1.107169 2.839685 2.175586 3.390257 3.560561 4.987767 5.581632 6.880848 5.816828 2.506222 3.097858 1.782148 0.000000 6.529156 5.440918 7.472933 8.308336 7.096100 7.443855 2.790597 4.596764 3.833958 5.834630 2.187145 2.839309 1.107156 3.388319 2.175672 3.561568 5.571689 5.003404 5.848439 6.858125 2.504860 3.097554 3.858952 2.686147 0.000000 7.634461 5.875434 8.102128 9.348455 8.288602 8.917802 3.431128 5.674505 4.651457 6.941416 2.197262 3.510955 1.106074 3.958146 2.169899 4.477021 6.729996 5.949765 6.658146 8.093758 2.555570 2.498550 4.362138 3.859458 1.782186 0.000000 8.022992 6.957346 7.659569 6.784356 5.291245 7.165520 2.108135 3.534386 4.335974 5.722141 2.836246 2.186295 3.376624 1.109258 2.789153 3.173328 4.842757 5.418336 6.762294 5.752089 3.848946 2.672020 2.484890 3.093012 4.068701 4.186111 0.000000 7.205358 6.838896 7.204242 5.573677 3.677571 5.550520 2.104750 2.286383 3.935404 4.695846 3.518180 2.207307 3.946345 1.099812 3.432798 2.551421 3.582212 4.738249 6.233793 4.270429 4.366699 3.860907 2.557229 2.495182 4.185595 4.987915 1.794699 0.000000 5.550071 3.680584 5.580311 7.229383 6.840020 7.182773 2.104900 3.936673 2.288892 4.698320 3.520196 3.948042 2.209066 3.432771 1.099950 2.552885 4.740167 3.584929 4.273511 6.235278 4.367652 3.863761 4.989813 4.186665 2.495574 2.558823 3.765360 4.205570 0.000000 7.160655 5.273008 6.766264 7.690971 6.972140 8.013955 2.109141 4.342371 3.527882 5.722715 2.840669 3.381641 2.187788 2.791325 1.109400 3.174060 5.424061 4.837578 5.740433 6.773067 3.852428 2.677354 4.191689 4.072881 3.093636 2.485000 2.606966 3.766822 1.793987 0.000000 C10H10Cl6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.85179999999986 AuxInfo=1/0/N:11,12,13,14,15,17,18,16,20,19,4,5,6,1,2,3,10,8,9,7/E:(2,3)(4,5)(6,7)(9,10)(11,12,13,14,15,16)(18,19)/CRV:6.3,7.3,8.3,17.2,18.2,19.2/rA:30ClClClClClClNN2N2N2CCCCCC3C3C3CCHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s7s12;s7s13;s7s8s9;s8s10;s9s10;s1s2s3s18;s4s5s6s17;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1915574 0.1787757 0.1063628 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= 13530 NPrTT= 63990 LenC2= 10786 LenP2D= 31814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.77D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 250 250 250 250 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -3364.78388787027 -3364.10053798452 0.683349885756 -3364.93642310120 -0.835885116682 -3364.66374805812 0.272675043077 -3365.07233010331 -0.408582045188 -3365.09693615887 -0.024606055557 -3365.10086486411 -0.003928705246 -3365.10112982059 -0.000264956475 -3365.10114752731 -0.000017706725 -3365.10115275580 -0.000005228488 -3365.10159958428 -0.000446828473 -3365.10159817839 0.000001405887 -3365.10160071680 -0.000002538414 -3365.10160135357 -0.000000636771 -3365.10160151915 -0.000000165581 -3365.10160152801 -0.000000008855 -3365.10160152903 -0.000000001025 -3365.10160152939 -0.000000000357 -3365.10160152937 0.000000000024 -3365.10160153 19 3.354613059928e+03 -1.296450049968e+04 3.746094931869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645767. IVT= 238266 IEndB= 238266 NGot= 2818572288 MDV= 2168658942 LenX= 2168658942 LenY= 2168586677 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659416811. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.81D-14 1.08D-09 XBig12= 5.42D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.81D-14 1.08D-09 XBig12= 3.08D+02 3.98D+00. 90 vectors produced by pass 2 Test12= 1.81D-14 1.08D-09 XBig12= 2.00D+00 1.62D-01. 90 vectors produced by pass 3 Test12= 1.81D-14 1.08D-09 XBig12= 5.47D-03 5.37D-03. 72 vectors produced by pass 4 Test12= 1.81D-14 1.08D-09 XBig12= 5.76D-06 1.94D-04. 24 vectors produced by pass 5 Test12= 1.81D-14 1.08D-09 XBig12= 1.25D-09 3.51D-06. 3 vectors produced by pass 6 Test12= 1.81D-14 1.08D-09 XBig12= 4.32D-13 8.81D-08. 1 vectors produced by pass 7 Test12= 1.81D-14 1.08D-09 XBig12= 5.22D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.025 0.611 195.660 3.952 -0.116 150.623 476.837 1.821 329.589 22.166 -0.129 296.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2005S 2017-04-30T20:39:45.000+02:00 -100.72536 -100.72536 -100.72350 -100.72348 -100.72344 -100.72334 -14.07043 -14.04183 -14.04182 -14.03450 -10.08675 -10.08671 -10.04507 -10.02869 -10.02868 -9.95282 -9.95264 -9.91865 -9.91853 -9.91618 -9.20409 -9.20408 -9.20208 -9.20205 -9.20201 -9.20190 -7.03099 -7.03098 -7.02896 -7.02894 -7.02888 -7.02877 -7.01575 -7.01574 -7.01528 -7.01528 -7.01381 -7.01379 -7.01375 -7.01364 -7.01337 -7.01334 -7.01332 -7.01320 -0.98875 -0.92005 -0.88803 -0.86048 -0.84324 -0.84070 -0.76573 -0.76503 -0.76386 -0.76366 -0.75021 -0.71824 -0.68115 -0.67523 -0.63261 -0.60020 -0.57360 -0.54955 -0.53994 -0.53417 -0.50192 -0.46594 -0.46011 -0.44789 -0.43612 -0.43294 -0.42993 -0.42767 -0.42006 -0.41459 -0.40575 -0.39631 -0.39180 -0.36702 -0.34854 -0.34177 -0.33410 -0.32831 -0.31560 -0.30802 -0.30604 -0.30443 -0.30396 -0.30088 -0.30004 -0.29486 -0.29023 -0.28286 -0.27895 -0.27647 -0.27574 -0.26546 -0.26500 -0.23963 -0.23839 -0.22882 -0.12498 -0.10427 -0.09093 -0.09009 -0.05084 -0.04206 -0.03342 -0.01231 0.05205 0.06674 0.07386 0.07967 0.08035 0.09058 0.09705 0.11504 0.12529 0.13087 0.13865 0.14744 0.14927 0.15982 0.16485 0.17088 0.17577 0.18006 0.18648 0.19867 0.19986 0.20590 0.22335 0.24665 0.25350 0.26108 0.26310 0.27472 0.27652 0.28064 0.30255 0.30575 0.30656 0.30735 0.30873 0.32019 0.33540 0.34166 0.34368 0.36253 0.38001 0.38567 0.38994 0.40512 0.41193 0.42553 0.43656 0.44049 0.44478 0.44580 0.44978 0.46305 0.47139 0.49959 0.51611 0.52394 0.52907 0.54338 0.54585 0.56816 0.57095 0.57291 0.61557 0.61914 0.63051 0.63166 0.63746 0.65375 0.66320 0.66567 0.68589 0.68694 0.68949 0.70227 0.70885 0.73288 0.73840 0.75358 0.75589 0.76705 0.77160 0.78586 0.79589 0.81319 0.81420 0.83179 0.84781 0.85856 0.90380 0.92258 0.93221 0.94165 0.94639 0.96880 0.97599 0.99709 1.00529 1.01213 1.04227 1.05000 1.07750 1.09204 1.09235 1.11257 1.13486 1.16461 1.18242 1.19888 1.21456 1.24822 1.30684 1.32709 1.42502 1.42625 1.46397 1.49449 5.84620 5.85250 5.85274 5.85376 5.87222 5.87833 5.88167 5.88525 5.88827 5.88874 5.89525 5.89590 5.89612 5.89956 5.90011 5.90344 5.90844 5.90929 8.57725 8.65563 8.67324 8.70227 8.72634 8.75424 22.36221 22.41180 22.42166 22.46790 22.50529 22.52761 22.55399 22.58210 22.64020 22.64047 31.44085 31.48694 31.52715 31.53829 217.45229 217.54076 217.55061 217.57987 217.60999 217.64229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C H H H H H H H H H H 0.114814 0.122217 0.117185 0.117615 0.121944 0.114355 -0.102354 -0.043436 -0.043484 0.070550 -0.404944 -0.378561 -0.378309 -0.401622 -0.402091 0.096770 0.274520 0.274715 -0.777824 -0.777498 0.229778 0.195012 0.213463 0.215882 0.215547 0.213489 0.217520 0.283482 0.283585 0.217679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl Cl N N N N C C C C C C C C C C 0.114814 0.122217 0.117185 0.117615 0.121944 0.114355 -0.102354 -0.043436 -0.043484 0.070550 0.019845 0.050784 0.050726 0.099381 0.099174 0.096770 0.274520 0.274715 -0.777824 -0.777498 0.00000 -2.87041162e+00 -3.19258194e-02 -1.87215966e-01 2.57025498e+02 6.10948830e-01 1.95660190e+02 3.95233887e+00 -1.16490350e-01 1.50623026e+02 0.0021 0.0021 0.0025 1.6876 8.0847 9.1858 15.3441 15.7819 43.1429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1524 15.5097 43.1209 55.6996 62.6853 79.0532 83.9012 117.5558 147.5011 154.5555 178.7293 186.5611 191.1693 217.3749 222.8247 252.1383 260.2281 274.0887 282.3205 291.5714 309.3653 359.8367 362.9854 390.1738 401.3232 416.7719 440.0886 495.2761 552.4338 590.5784 606.8600 648.6353 661.1115 701.2992 745.4099 760.1934 768.0396 772.7209 803.7832 818.1802 832.3188 848.7540 866.3775 902.9441 904.8010 948.3875 990.5556 1001.3238 1031.0629 1070.8872 1087.7118 1120.1208 1153.9010 1155.3002 1179.2604 1233.4747 1253.6047 1267.5834 1276.1594 1310.7551 1329.0226 1338.5648 1345.9218 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