Gaussian 09 GINC-KIMIK2123 CBGUSER 000074528 EM64L-G09RevD.01 6-Jun-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 206.5251609999999 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,1,4,5,3,2/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:12.1,13.4/rA:33ClP4O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11794.inp" -scrdir="/scratch/" chk=000074528.chk nprocshared=8 mem=31GB #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 000074528 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 35 31 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R32 1 2 2 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.0301 1.5123 1.6766 1.6802 1.4643 1.4649 1.4669 1.4682 1.5193 1.0965 1.0947 1.5193 1.0939 1.095 1.5194 1.0969 1.0934 1.5193 1.0964 1.0948 1.094 1.0955 1.0959 1.0938 1.0929 1.0964 1.0941 1.0956 1.0959 1.0915 1.0894 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 1 1 1 3 3 4 2 2 6 2 2 8 4 4 4 10 10 14 4 4 4 11 11 16 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 7 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 105.8325 106.9325 108.5461 114.3943 113.5171 107.2993 117.3666 118.8824 109.1917 117.4123 116.6517 108.3037 111.1836 108.3016 113.451 106.3714 111.9524 105.0749 111.1836 110.1259 112.2633 108.5587 110.6244 103.7833 111.1803 107.6354 114.6857 106.0972 111.9 104.6643 111.1851 109.1949 112.1838 108.9554 110.8735 104.1645 112.7483 111.7405 109.4128 108.9634 106.5431 107.1529 113.0016 112.7288 108.9746 108.9051 106.1666 106.6665 112.681 111.8214 109.4019 109.0248 106.5254 107.1016 115.2988 112.9824 107.6971 110.0413 105.0896 104.8488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 6 7 6 7 6 7 8 9 8 9 8 9 10 14 15 10 14 15 11 16 17 11 16 17 12 18 19 12 18 19 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 176.2982 -48.6075 -66.8805 68.2137 59.9994 -164.9064 -55.2248 75.7803 -172.6011 -41.5959 60.0044 -168.9904 -160.8841 -44.3599 71.8768 59.9983 176.5224 -67.2408 -78.4059 41.9627 157.0631 60.0016 -179.6299 -64.5294 -165.261 -49.4632 66.5435 60.0074 175.8052 -68.188 -75.1274 45.1252 160.0724 59.9933 -179.7541 -64.8069 -75.9438 47.1875 165.6885 166.3551 -70.5136 47.9874 52.1081 175.2394 -66.2596 -71.9822 52.0355 170.2546 166.7275 -69.2548 48.9643 53.4685 177.4862 -64.2947 -77.1231 46.1004 164.5806 166.1342 -70.6423 47.838 52.5569 175.7803 -65.7394 -60.0166 67.7321 -176.9576 179.5892 -52.662 62.6483 65.5173 -166.734 -51.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 8001 NPrTT= 38006 LenC2= 7503 LenP2D= 23627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.91D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00188 0.00266 0.00454 0.00508 0.00527 0.00706 0.00807 0.00910 0.01369 0.01547 0.01972 0.04086 0.04179 0.04517 0.05068 0.05382 0.05453 0.05484 0.05529 0.05538 0.05554 0.05584 0.05616 0.05733 0.05747 0.05773 0.05780 0.08356 0.09394 0.09479 0.09733 0.10001 0.10774 0.12740 0.12843 0.13070 0.13199 0.14536 0.15549 0.15762 0.15937 0.15987 0.15999 0.16009 0.16013 0.16017 0.16031 0.16067 0.16091 0.16297 0.17054 0.19082 0.21151 0.21792 0.22034 0.22445 0.22941 0.23089 0.23698 0.27263 0.29577 0.30434 0.30514 0.30614 0.31282 0.33891 0.33949 0.34065 0.34098 0.34103 0.34141 0.34156 0.34189 0.34234 0.34273 0.34286 0.34350 0.34375 0.34387 0.34396 0.34448 0.34495 0.34607 0.34822 0.35555 0.36145 0.36491 0.36747 0.37926 0.39229 0.41754 0.67065 RFO step: Lambda=-2.06415526D-08. 1 2 0.00108412 0.00000060 0.00000066 0.00000041 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 R32 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 A58 A59 A60 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 4.44398 3.01855 3.28940 3.27443 2.82660 2.81748 2.81417 2.82031 2.91238 2.08650 2.09711 2.92024 2.08548 2.08887 2.91034 2.08589 2.09524 2.91829 2.08629 2.08947 2.08679 2.08526 2.09028 2.08835 2.08656 2.08930 2.08650 2.08671 2.08881 2.08729 2.08602 2.08860 1.92146 1.73966 1.84542 2.12736 1.97547 1.82331 2.06052 2.07006 2.03136 2.07470 2.03200 2.06064 1.95940 1.88856 1.91269 1.91158 1.91954 1.86964 1.99817 1.88490 1.85884 1.92285 1.92910 1.86411 1.95920 1.87440 1.91835 1.91930 1.92423 1.86540 1.99675 1.87002 1.87024 1.91393 1.93128 1.87689 1.95225 1.93529 1.91662 1.88618 1.87732 1.89428 1.95116 1.93354 1.91864 1.88490 1.88270 1.89104 1.95513 1.93687 1.91124 1.88961 1.87615 1.89284 1.95680 1.93197 1.91337 1.89171 1.87938 1.88862 2.82867 -0.83983 -1.34097 1.27371 0.92359 -2.74492 -0.86851 1.76557 -2.97325 -0.33916 0.95808 -2.69102 -2.34398 -0.23235 1.80077 1.31296 -2.85859 -0.82548 -1.27636 0.87245 2.86934 1.34697 -2.78742 -0.79053 -2.49604 -0.38441 1.63878 1.16134 -3.01022 -0.98703 -1.51155 0.61384 2.62391 1.12675 -3.03104 -1.02097 -1.05216 1.05469 -3.13514 3.13270 -1.04364 1.04971 1.08240 -3.09394 -1.00059 -1.02163 1.08163 -3.11202 3.13333 -1.04658 1.04294 1.07724 -3.10268 -1.01315 -1.12164 0.99267 3.08176 3.07596 -1.09291 0.99617 1.02341 3.13772 -1.05638 -1.05957 1.05513 3.13729 3.12245 -1.04603 1.03614 1.05482 -3.11366 -1.03150 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 -0.00017 0.00006 -0.00010 0.00011 -0.00008 -0.00001 -0.00005 0.00007 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00022 0.00009 0.00015 0.00003 -0.00002 0.00001 0.00017 0.00002 0.00003 0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00007 0.00003 0.00000 0.00005 -0.00002 0.00001 -0.00011 0.00009 -0.00002 0.00006 -0.00002 0.00000 -0.00005 -0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00002 0.00007 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00046 0.00001 -0.00065 -0.00019 -0.00065 -0.00018 -0.00038 -0.00047 -0.00020 -0.00029 -0.00023 -0.00032 -0.00003 0.00000 -0.00001 -0.00049 -0.00046 -0.00046 -0.00010 -0.00006 -0.00003 0.00040 0.00044 0.00047 0.00061 0.00068 0.00072 0.00070 0.00077 0.00081 -0.00035 -0.00037 -0.00037 -0.00042 -0.00044 -0.00044 -0.00052 -0.00047 -0.00050 -0.00054 -0.00048 -0.00052 -0.00052 -0.00047 -0.00050 0.00012 0.00008 0.00010 0.00009 0.00005 0.00008 0.00005 0.00002 0.00004 0.00023 0.00015 0.00019 0.00015 0.00007 0.00011 0.00012 0.00004 0.00008 -0.00065 -0.00068 -0.00064 -0.00057 -0.00061 -0.00056 -0.00063 -0.00067 -0.00062 -0.00007 -0.00003 0.00000 0.00005 0.00005 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 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0.00005 0.00005 0.00005 0.00013 0.00013 0.00013 0.00014 0.00013 0.00013 0.00030 0.00028 0.00032 0.00033 0.00031 0.00035 0.00037 0.00036 0.00039 -0.00064 -0.00055 -0.00065 -0.00068 -0.00059 -0.00069 -0.00069 -0.00059 -0.00070 -0.00024 0.00003 -0.00010 0.00016 -0.00003 0.00002 0.00000 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00030 0.00003 0.00021 0.00011 -0.00001 0.00000 0.00024 -0.00008 0.00012 0.00002 -0.00011 -0.00008 0.00009 -0.00010 0.00005 -0.00004 0.00001 -0.00001 -0.00009 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00002 0.00008 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00009 0.00000 0.00007 -0.00003 0.00002 0.00002 0.00009 -0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00074 -0.00016 -0.00105 -0.00047 -0.00098 -0.00040 -0.00009 -0.00044 0.00015 -0.00020 0.00002 -0.00034 -0.00006 -0.00012 -0.00017 -0.00057 -0.00063 -0.00068 -0.00019 -0.00024 -0.00021 0.00042 0.00037 0.00040 0.00075 0.00077 0.00081 0.00112 0.00114 0.00117 -0.00025 -0.00024 -0.00025 -0.00057 -0.00057 -0.00058 -0.00079 -0.00074 -0.00078 -0.00069 -0.00064 -0.00068 -0.00066 -0.00061 -0.00065 0.00017 0.00013 0.00015 0.00022 0.00018 0.00020 0.00019 0.00015 0.00017 0.00053 0.00043 0.00051 0.00048 0.00038 0.00046 0.00050 0.00040 0.00047 -0.00129 -0.00123 -0.00129 -0.00125 -0.00120 -0.00126 -0.00132 -0.00126 -0.00132 4.44374 3.01858 3.28930 3.27459 2.82657 2.81750 2.81417 2.82038 2.91238 2.08649 2.09712 2.92021 2.08549 2.08884 2.91039 2.08588 2.09523 2.91825 2.08629 2.08948 2.08677 2.08527 2.09028 2.08835 2.08656 2.08930 2.08649 2.08670 2.08880 2.08730 2.08602 2.08859 1.92116 1.73969 1.84563 2.12747 1.97546 1.82331 2.06076 2.06998 2.03148 2.07472 2.03189 2.06057 1.95950 1.88846 1.91274 1.91154 1.91955 1.86963 1.99809 1.88491 1.85888 1.92286 1.92914 1.86411 1.95918 1.87445 1.91834 1.91929 1.92420 1.86541 1.99672 1.86999 1.87021 1.91397 1.93131 1.87691 1.95233 1.93527 1.91659 1.88619 1.87728 1.89427 1.95114 1.93351 1.91870 1.88490 1.88270 1.89105 1.95504 1.93686 1.91132 1.88959 1.87617 1.89286 1.95689 1.93192 1.91332 1.89173 1.87936 1.88861 2.82793 -0.84000 -1.34202 1.27324 0.92261 -2.74531 -0.86860 1.76513 -2.97310 -0.33936 0.95810 -2.69135 -2.34404 -0.23247 1.80060 1.31239 -2.85922 -0.82615 -1.27655 0.87221 2.86913 1.34738 -2.78704 -0.79013 -2.49528 -0.38364 1.63958 1.16246 -3.00908 -0.98585 -1.51180 0.61360 2.62365 1.12618 -3.03160 -1.02155 -1.05295 1.05395 -3.13592 3.13200 -1.04428 1.04903 1.08174 -3.09454 -1.00123 -1.02146 1.08176 -3.11187 3.13355 -1.04640 1.04315 1.07743 -3.10253 -1.01298 -1.12111 0.99310 3.08226 3.07644 -1.09253 0.99663 1.02391 3.13812 -1.05590 -1.06086 1.05390 3.13600 3.12120 -1.04722 1.03488 1.05350 -3.11492 -1.03282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004493 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.941249e-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 R28 R29 R30 R31 R32 1 2 2 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 5 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.3517 1.5973 1.7407 1.7328 1.4958 1.4909 1.4892 1.4924 1.5412 1.1041 1.1097 1.5453 1.1036 1.1054 1.5401 1.1038 1.1088 1.5443 1.104 1.1057 1.1043 1.1035 1.1061 1.1051 1.1042 1.1056 1.1041 1.1042 1.1054 1.1045 1.1039 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 6 2 2 8 4 4 4 10 10 14 4 4 4 11 11 16 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 22 22 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 7 7 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.0914 99.675 105.7348 121.889 113.1863 104.4681 118.059 118.6058 116.3883 118.8715 116.4248 118.0662 112.2656 108.2064 109.5893 109.5255 109.9818 107.1226 114.4868 107.997 106.5037 110.1712 110.5295 106.8056 112.2536 107.395 109.9132 109.9678 110.2505 106.8798 114.4053 107.1442 107.1567 109.6604 110.6541 107.5381 111.8558 110.8839 109.814 108.0704 107.5625 108.5341 111.7934 110.7838 109.9301 107.9969 107.871 108.3488 112.0206 110.9742 109.5061 108.2669 107.4952 108.4515 112.1165 110.6937 109.6279 108.3871 107.6806 108.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 7 7 7 2 2 2 6 6 6 2 2 2 9 9 9 2 2 2 8 8 8 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 6 7 6 7 6 7 8 9 8 9 8 9 10 14 15 10 14 15 11 16 17 11 16 17 12 18 19 12 18 19 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 162.0709 -48.119 -76.8319 72.9781 52.9176 -157.2723 -49.7622 101.16 -170.3546 -19.4325 54.8939 -154.1839 -134.3002 -13.3126 103.1763 75.227 -163.7853 -47.2964 -73.1298 49.9876 164.4008 77.1754 -159.7072 -45.294 -143.0125 -22.0251 93.8951 66.54 -172.4726 -56.5524 -86.6057 35.1707 150.3387 64.558 -173.6656 -58.4975 -60.2841 60.4293 -179.6304 179.4903 -59.7963 60.144 62.017 -177.2696 -57.3293 -58.5353 61.973 -178.3058 179.5268 -59.9648 59.7563 61.7214 -177.7703 -58.0491 -64.2653 56.8757 176.5716 176.2398 -62.6193 57.0766 58.6373 179.7782 -60.5259 -60.709 60.4545 179.7537 178.9035 -59.933 59.3662 60.4367 -178.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 206.5251609999999 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,1,4,5,3,2/E:(1,2,3,4)(5,6,7,8)(10,11)/CRV:12.1,13.4/rA:33ClP4O1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.030077 0.000000 2.843172 1.512341 0.000000 2.985726 1.676552 2.681867 0.000000 3.018994 1.680248 2.671765 2.703593 0.000000 4.376335 2.685533 3.320841 1.464315 3.208904 0.000000 3.312905 2.707228 3.359049 1.464852 4.063013 2.387522 0.000000 3.398339 2.691532 3.994483 3.212444 1.466859 3.767086 4.499578 0.000000 3.618410 2.681798 3.095209 4.056910 1.468207 4.525632 5.333920 2.379082 0.000000 5.384511 3.995009 4.784312 2.461749 4.404654 1.519268 2.860959 4.554454 5.805144 0.000000 4.173732 3.361413 3.330357 2.462225 4.854749 2.861212 1.519313 5.617747 5.952872 3.475756 0.000000 4.874012 4.012469 5.130162 4.457617 2.463867 4.627940 5.826179 1.519371 2.847957 5.270651 6.882667 0.000000 3.304584 3.293640 3.782355 4.788293 2.464972 5.592222 5.868689 2.848351 1.519288 6.804879 6.608306 3.460027 0.000000 4.627267 2.781554 3.473911 2.086816 2.694051 1.096461 3.334286 3.227921 3.929497 2.109376 3.870882 3.808493 5.150319 0.000000 4.855087 3.070410 3.186725 2.149021 3.773090 1.094653 2.742073 4.609631 4.899689 2.179421 2.592991 5.433974 6.047054 1.739200 0.000000 2.696519 2.827654 3.519096 2.108322 4.275270 3.347019 1.093865 4.620703 5.431323 3.853140 2.136061 6.068158 5.680871 4.172423 3.737989 0.000000 4.132634 3.627007 4.413618 2.135435 4.769686 2.703446 1.094958 4.950673 6.138510 2.547284 2.163148 6.188306 6.680879 3.678679 3.188448 1.722265 0.000000 3.579147 2.812426 4.246573 2.713111 2.080788 3.200528 3.916335 1.096866 3.324283 3.699042 5.163575 2.106125 3.861330 2.804792 4.190305 4.140409 4.166407 0.000000 3.042620 3.050633 4.374716 3.718622 2.164927 4.562752 4.798198 1.093410 2.754501 5.305064 6.006909 2.177916 2.602200 4.187095 5.412952 4.668869 5.251435 1.733750 0.000000 3.897665 2.793179 2.626440 4.262884 2.101502 4.640985 5.446643 3.337199 1.096425 6.058171 5.786955 3.841390 2.143032 4.124568 4.768551 5.586526 6.356342 4.158270 3.749798 0.000000 4.655545 3.617973 4.026668 4.795486 2.137263 5.020198 6.166161 2.692816 1.094752 6.205006 6.797653 2.529022 2.166095 4.228573 5.407097 6.360512 6.891398 3.662871 3.197696 1.728606 0.000000 5.724765 4.518577 5.165504 2.884597 5.227197 2.188674 2.712883 5.442327 6.626682 1.093967 3.085203 6.284901 7.553504 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97429 1.01134 1.08071 0.92388 1.80036 1.79535 1.79361 0.22726 0.22761 0.22753 0.89477 0.83213 0.81099 0.93791 0.83645 0.78605 0.74221 1.22735 0.95352 1.02622 1.01409 0.33536 1.83249 1.83207 1.83152 0.16471 0.16402 0.16399 0.59979 0.60096 0.58929 0.36265 0.28063 0.31257 1.13254 0.85917 0.95100 1.00116 1.19434 1.12097 1.07081 0.46654 0.40597 0.36785 1.15920 0.83110 0.80454 0.79511 0.95464 1.04163 1.09705 0.17376 0.24934 0.33788 1.15932 0.83092 0.81395 0.83060 0.97063 1.04279 1.04938 0.19283 0.26022 0.27378 1.17427 0.81423 0.73300 0.59958 0.93844 0.84395 0.87258 0.14064 0.06856 0.11734 1.17427 0.81423 0.73206 0.61126 0.82176 0.92436 0.90789 0.06708 0.16252 0.12778 1.17425 0.81423 0.73138 0.59754 0.93920 0.86739 0.85220 0.15130 0.09413 0.11098 1.17426 0.81423 0.73161 0.62103 0.81650 0.92692 0.91232 0.07957 0.15296 0.13614 1.17420 0.81432 0.72619 0.67883 0.91480 0.89391 0.92013 0.20070 0.17568 0.21479 1.17418 0.81437 0.72514 0.67581 0.91747 0.91665 0.90521 0.21471 0.20170 0.16193 1.17420 0.81432 0.72587 0.67975 0.91116 0.89091 0.92732 0.19195 0.16910 0.23011 1.17417 0.81438 0.72481 0.67207 0.91724 0.91728 0.90831 0.22052 0.19646 0.16972 0.51818 0.24318 0.51959 0.23125 0.51778 0.24290 0.51992 0.23658 0.51798 0.23352 0.51911 0.24124 0.51392 0.21096 0.51919 0.23738 0.51700 0.25550 0.51155 0.25664 0.51333 0.26037 0.51753 0.26218 0.50869 0.20727 0.51346 0.26809 0.51678 0.25487 0.51113 0.25317 0.51339 0.25952 0.51754 0.24956 0.51292 0.22638 0.51294 0.26266 0.4797 -3.9245 -1.3203 4.1684 -83.8084 -101.4422 -100.4183 0.4202 1.7702 -3.0666 11.4146 -6.2192 -5.1954 0.4202 1.7702 -3.0666 -4.3972 -62.5144 26.9091 -2.1864 -12.4737 11.7356 -1.0466 -24.9664 3.6212 7.9357 -2519.4793 -1297.2771 -525.6796 -14.5088 46.0996 -13.6579 39.2975 22.0332 48.0512 -633.9579 -501.4311 -309.0860 16.5163 5.6983 -4.7533 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 0 0 0 206.5251609999999 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,2;1/E:(1,2,3,4)(5,6,7,8)(9,10);/CRV:11.1;/rA:33Cl0PO1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351655 0.000000 3.265365 1.597349 0.000000 3.152162 1.740678 2.918766 0.000000 3.277618 1.732752 2.780909 2.745818 0.000000 4.582766 2.777899 3.684797 1.495774 3.188224 0.000000 3.340199 2.781727 3.659588 1.490947 4.113015 2.538233 0.000000 3.543432 2.777052 4.137999 3.216581 1.489197 3.611498 4.471917 0.000000 4.158130 2.744359 3.065395 4.086801 1.492442 4.407834 5.421730 2.556650 0.000000 5.366716 3.981873 5.131330 2.521792 4.058955 1.541163 3.219810 3.920401 5.376448 0.000000 4.187439 3.443280 3.651204 2.553602 5.008026 3.279585 1.545323 5.691740 6.095237 4.236751 0.000000 5.079817 4.031396 5.251719 4.208246 2.515293 4.072263 5.550545 1.540087 3.157520 4.045334 6.758471 0.000000 4.107349 3.542122 3.789676 5.080003 2.552809 5.694564 6.241541 3.183125 1.544292 6.603566 6.948046 3.956447 0.000000 4.818143 2.719759 3.487828 2.118598 2.640436 1.104130 3.441103 3.241215 3.640808 2.175260 4.097521 3.488063 5.059116 0.000000 5.234423 3.376800 3.884811 2.140546 4.058582 1.109744 2.717769 4.670292 5.129687 2.185316 2.930105 5.117142 6.455251 1.781049 0.000000 2.618486 2.911771 3.872906 2.111297 4.262627 3.430567 1.103587 4.482278 5.552419 3.999038 2.186792 5.741498 6.113548 4.222263 3.772019 0.000000 4.178688 3.679624 4.676412 2.093122 4.753497 2.649600 1.105384 4.858579 6.153034 2.793679 2.192710 5.747593 7.040792 3.705364 2.803483 1.773466 0.000000 3.255748 2.739000 4.293482 2.639656 2.102127 3.159941 3.708447 1.103807 3.457100 3.251150 5.080811 2.179749 4.100339 3.132948 4.244303 3.687290 3.950850 0.000000 3.406926 3.303467 4.580169 4.006642 2.138172 4.628941 5.103240 1.108751 2.812030 4.932568 6.334342 2.187068 2.853871 4.306433 5.671284 4.888967 5.550945 1.777201 0.000000 4.449293 2.747247 2.481871 4.162805 2.101818 4.431168 5.426734 3.455203 1.104018 5.626568 5.822580 4.069316 2.179660 3.649339 4.938345 5.658561 6.245833 4.203185 3.816189 0.000000 5.127591 3.616603 3.996672 4.687286 2.103220 4.698634 6.118507 2.781866 1.105702 5.489661 6.847644 2.793910 2.193625 3.776408 5.443334 6.348340 6.727482 3.784942 3.129798 1.782452 0.000000 5.527371 4.480283 5.635358 2.811661 4.844813 2.204934 2.967686 4.648785 6.240187 1.104279 3.981084 4.936518 7.373571 3.107208 2.563368 3.716231 2.202386 3.797821 5.563149 6.473012 6.460487 0.000000 5.145733 4.002364 5.354503 2.797654 3.728949 2.192102 3.653070 3.215678 5.071479 1.103475 4.905246 3.217855 6.178057 2.524427 3.106788 4.189861 3.294736 2.515016 4.172066 5.531450 5.116194 1.786908 0.000000 6.404404 4.823213 5.819039 3.470532 4.734433 2.180457 4.187101 4.636979 5.901780 1.106128 5.000363 4.440493 7.239776 2.511868 2.503487 5.047184 3.725576 4.121795 5.697753 6.097133 5.843549 1.783284 1.793641 0.000000 5.060915 3.860306 3.929763 2.839682 5.265008 3.038987 2.208467 6.022188 6.295151 4.023373 1.105107 6.896494 7.333842 3.827059 2.343457 3.116003 2.570776 5.468703 6.800774 5.931873 6.927648 3.830594 4.875798 4.576361 0.000000 3.852269 3.135157 2.941146 2.849369 4.824371 3.745939 2.195023 5.713428 5.712018 4.936422 1.104162 6.885582 6.445870 4.339131 3.459713 2.537686 3.110865 5.268171 6.258742 5.319119 6.564123 4.856964 5.514307 5.708280 1.787302 0.000000 4.742856 4.419554 4.628852 3.491878 6.005842 4.226662 2.185220 6.581482 7.124065 4.964288 1.105612 7.682714 7.887843 5.126536 3.845449 2.524168 2.519632 5.876516 7.159389 6.875282 7.903954 4.492679 5.634076 5.725292 1.787045 1.791690 0.000000 5.634558 4.536798 5.533243 5.017042 2.839496 4.871052 6.419276 2.205923 2.922739 5.006832 7.526709 1.104126 3.590497 4.114918 5.849855 6.599213 6.716233 3.110769 2.546946 3.871659 2.265290 5.955363 4.256922 5.305054 7.640826 7.534641 8.499316 0.000000 5.523265 4.097185 5.241626 3.969816 2.766983 3.455706 5.344444 2.192870 3.500908 3.337316 6.463851 1.104238 4.613810 2.800290 4.427119 5.740710 5.443481 2.549940 3.109423 4.196272 3.062495 4.335045 2.645462 3.532514 6.434949 6.686675 7.412572 1.789623 0.000000 5.547013 4.847488 6.190584 4.833405 3.459565 4.727552 6.035497 2.174975 4.167168 4.374158 7.371139 1.105351 4.754863 4.312051 5.803986 6.139939 6.085819 2.492627 2.521639 5.128875 3.820041 5.138467 3.375627 4.761876 7.559874 7.593814 8.212964 1.781767 1.792698 0.000000 4.263220 4.052433 4.628726 5.407994 2.858903 6.031503 6.559934 2.934549 2.211167 6.716930 7.461124 3.603946 1.104549 5.442778 6.914331 6.344613 7.256327 3.881168 2.298178 3.113133 2.568283 7.465952 6.123822 7.375453 7.901431 7.065762 8.360314 3.206883 4.466213 4.198042 0.000000 3.414152 3.273110 3.378538 4.931154 2.834979 5.791925 5.893227 3.566802 2.192752 6.798492 6.503491 4.649036 1.103873 5.321117 6.487933 5.634016 6.785067 4.275062 3.171695 2.527498 3.110561 7.446934 6.448402 7.545155 7.011074 5.899062 7.368007 4.478430 5.286739 5.406998 1.791025 0.000000 5.111471 4.461395 4.417735 6.037163 3.488925 6.549612 7.217982 4.176840 2.180155 7.510039 7.809701 4.724876 1.105242 5.816173 7.240197 7.131155 8.044412 5.148126 3.863508 2.508383 2.522616 8.332948 7.116513 8.062973 8.135007 7.233413 8.769597 4.150851 5.335793 5.537064 1.784131 1.789585 0.000000 0.6916758 0.4934873 0.3786183 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 38006 LenC2= 7474 LenP2D= 23400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1301.42558847772 -1301.07602446162 0.349564016100 -1301.68955438463 -0.613529923015 -1301.93616738957 -0.246613004939 -1301.97580926466 -0.039641875090 -1301.98335676375 -0.007547499087 -1301.98396040910 -0.000603645350 -1301.98405866496 -0.000098255863 -1301.98408299797 -0.000024333006 -1301.98408953047 -0.000006532500 -1301.98400063769 0.000088892777 -1301.98400147280 -0.000000835115 -1301.98400110752 0.000000365287 -1301.98400160298 -0.000000495465 -1301.98400161131 -0.000000008326 -1301.98400161213 -0.000000000819 -1301.98400161223 -0.000000000107 -1301.98400161223 0.000000000000 -1301.98400161 18 1.298528470926e+03 -5.499469279199e+03 1.684352255550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88727588e-01 -1.54403349e+00 -5.19433854e-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 31 32 33 17 15 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009178865 0.041423587 -0.076176981 -0.008471758 -0.040750545 0.022023894 -0.007217843 0.053014359 0.071613131 -0.020439896 -0.024588850 -0.019558521 0.024824207 -0.023388993 -0.005744253 0.018793412 -0.023701950 0.006021920 -0.000302338 0.018291625 -0.009605074 -0.022104932 -0.029104550 -0.006369320 -0.000331133 0.018224657 0.015655080 -0.007561313 -0.007218952 0.003033925 -0.017647772 0.010204994 -0.000712278 0.008062880 -0.006420789 -0.004980224 0.024809451 0.012831436 0.009177887 0.007615110 -0.000139109 0.002493388 -0.005819045 0.005922072 0.004377748 0.005810581 0.005223623 -0.004273681 0.000916210 -0.008759874 -0.000244334 -0.007772825 -0.000490737 -0.002259046 0.006061942 0.007601831 -0.003997326 -0.004798008 0.004339188 0.003289491 -0.001795921 -0.009004567 -0.002198963 -0.005963292 0.001594901 -0.002710123 0.002958620 0.000286711 -0.005034554 -0.000944743 -0.004891058 0.004850607 -0.002248920 -0.004343491 0.004685426 0.006439643 0.001895330 0.003459002 -0.005991797 0.003658220 -0.002886079 0.006001087 0.001297238 0.002709891 -0.002708853 -0.000148046 0.005053512 0.000666845 -0.004324786 -0.005231153 -0.001042412 -0.004002230 -0.005724929 -0.005900564 0.003373914 -0.003895072 0.006924513 0.002094842 0.003157007 0.076176981 0.016357263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.04546714760 -1302.04549475713 -0.000027609528 -1302.04548652849 0.000008228642 -1302.04549514922 -0.000008620727 -1302.04549551810 -0.000000368880 -1302.04549552768 -0.000000009586 -1302.04549552850 -0.000000000818 -1302.04549552850 0.000000000001 -1302.04549552855 -0.000000000048 -1302.04549553 9 1.297003323897e+03 -5.406880912541e+03 1.639191513987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 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 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 -100.667403 -76.486432 -18.745296 -14.034744 -14.026275 -9.944610 -9.941954 -9.938446 -9.934458 -9.901234 -9.899156 -9.889311 -9.884978 -9.145689 -6.969490 -6.959164 -6.958803 -6.457362 -4.674130 -4.673322 -4.672631 -0.903774 -0.848985 -0.840957 -0.713603 -0.703469 -0.698930 -0.678317 -0.658056 -0.590073 -0.585299 -0.581984 -0.537021 -0.493661 -0.470531 -0.449906 -0.430740 -0.421786 -0.400980 -0.390040 -0.386274 -0.383145 -0.378853 -0.372654 -0.351085 -0.347561 -0.342410 -0.339614 -0.334908 -0.330351 -0.327206 -0.316960 -0.314171 -0.306143 -0.303716 -0.257338 -0.255692 -0.242698 -0.238680 -0.212831 -0.202404 -0.092127 0.001730 0.041750 0.049384 0.058509 0.080342 0.087097 0.091415 0.094504 0.104322 0.111811 0.113773 0.125751 0.135242 0.135872 0.142017 0.147826 0.150471 0.151750 0.159236 0.164056 0.167622 0.171848 0.174541 0.183669 0.191179 0.193865 0.196324 0.206671 0.213961 0.221157 0.232389 0.245603 0.251862 0.259309 0.271368 0.271729 0.280492 0.294558 0.309228 0.316037 0.320493 0.328741 0.333440 0.352051 0.360770 0.371338 0.379282 0.381884 0.400127 0.417150 0.425169 0.431723 0.460842 0.470744 0.492695 0.530493 0.554367 0.586701 0.612895 0.631194 0.642524 0.648041 0.661184 0.705693 0.732681 0.744798 0.761460 0.769217 0.805027 0.822831 0.852072 0.861267 0.891759 0.899439 0.906818 0.920514 0.941642 0.954571 0.989270 1.002065 1.002731 1.040857 1.043217 1.069517 1.071704 1.081830 1.088030 1.092947 1.108416 1.122085 1.134847 1.149193 1.153236 1.167590 1.193201 1.229710 1.249973 1.278971 1.355143 1.374293 1.381055 1.413377 1.567827 4.695370 4.754416 4.793078 5.920398 5.943814 5.949876 6.304691 8.659682 22.482362 22.488286 22.537847 22.543574 22.617999 22.622205 22.631240 22.646789 31.456121 31.478480 41.489764 166.676144 217.526797 137.017193 106.132887 29.118838 22.048438 22.048956 15.959655 15.959211 15.959425 15.959384 15.957052 15.957020 15.957266 15.957232 21.398757 20.482321 20.496329 20.497001 15.606758 14.673160 14.670529 14.674588 2.339619 2.255186 1.824357 2.668782 1.429338 1.630338 1.765507 1.516968 1.449971 1.485781 1.651629 1.505847 1.513701 1.227024 1.147450 1.137530 1.199035 1.352827 1.433969 1.128198 1.068591 1.312766 1.295076 1.176501 1.202676 1.379496 1.219078 1.732507 1.321548 1.187437 1.163947 1.167146 1.246320 1.180042 2.123284 2.211641 2.235408 2.323763 1.842216 1.917162 3.070010 2.624457 2.324182 1.864208 1.111247 1.065908 1.066814 1.134478 1.259402 1.358376 1.090687 1.557175 1.245165 1.090778 1.265175 1.191221 1.203297 1.023234 0.999145 1.298368 1.160028 1.286011 1.077060 1.287993 1.152533 1.102327 1.378737 1.220729 1.154577 1.276981 1.391435 1.425561 1.368535 1.522025 1.189838 1.424660 1.316964 1.401269 1.429181 1.587907 1.412424 1.529014 1.778525 1.476540 2.011939 2.061496 2.351932 2.465932 2.668234 2.107163 2.331744 2.227452 2.400451 2.340985 2.222471 2.427371 1.956260 2.417530 2.706339 2.300542 2.552748 2.385769 2.594921 2.524030 2.637346 2.619017 3.055856 2.869772 2.683222 2.832620 2.640732 3.088188 2.713743 2.959071 2.976839 3.030742 2.836227 2.933659 3.103789 2.959165 2.882944 2.919417 2.926934 2.589989 2.601431 2.650124 2.622345 2.618431 2.614688 2.684276 2.720980 2.689151 2.552057 2.665751 2.726031 2.685125 2.816669 2.915453 3.433056 2.944491 3.119723 3.619884 3.044748 4.855082 11.441602 11.528227 11.494416 16.523557 16.519533 16.604197 25.455699 34.741698 57.408054 57.407802 57.408775 57.408622 57.378188 57.378157 57.381981 57.384034 80.070818 80.073641 105.849426 431.505571 561.680370 1.297003323897D+03 PT3281.700S Tue Jun 6 15:48:47 2017 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 31 32 33 Cl P O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.128107 0.966585 -0.570361 -0.444227 -0.424419 -0.302589 -0.343216 -0.332609 -0.365544 -0.713547 -0.707176 -0.714678 -0.714958 0.238638 0.249158 0.239323 0.243508 0.248497 0.239644 0.275124 0.243429 0.227492 0.231807 0.226302 0.220284 0.284044 0.218452 0.228354 0.235704 0.227089 0.232902 0.260696 0.224400 0.00000 -9.94461 -9.94195 -9.93845 -9.93446 -9.90123 -9.89916 -9.88931 -9.88498 -9.14569 -6.96949 -6.95916 -6.95880 -6.45736 -4.67413 -4.67332 -4.67263 -0.90377 -0.84898 -0.84096 -0.71360 -0.70347 -0.69893 -0.67832 -0.65806 -0.59007 -0.58530 -0.58198 -0.53702 -0.49366 -0.47053 -0.44991 -0.43074 -0.42179 -0.40098 -0.39004 -0.38627 -0.38315 -0.37885 -0.37265 -0.35109 -0.34756 -0.34241 -0.33961 -0.33491 -0.33035 -0.32721 -0.31696 -0.31417 -0.30614 -0.30372 -0.25734 -0.25569 -0.24270 -0.23868 -0.21283 -0.20240 -0.09213 0.00173 0.04175 0.04938 0.05851 0.08034 0.08710 0.09142 0.09450 0.10432 0.11181 0.11377 0.12575 0.13524 0.13587 0.14202 0.14783 0.15047 0.15175 0.15924 0.16406 0.16762 0.17185 0.17454 0.18367 0.19118 0.19386 0.19632 0.20667 0.21396 0.22116 0.23239 0.24560 0.25186 0.25931 0.27137 0.27173 0.28049 0.29456 0.30923 0.31604 0.32049 0.32874 0.33344 0.35205 0.36077 0.37134 0.37928 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22401 0.97424 1.01261 1.07781 0.93593 1.80044 1.79792 1.78843 0.22858 0.22871 0.22991 0.88099 0.84931 0.72089 1.01375 0.95287 0.78808 0.74228 1.22726 0.95502 1.02646 1.01124 0.42280 1.82982 1.83008 1.82899 0.16595 0.16544 0.16594 0.55776 0.56241 0.53834 0.28296 0.22966 0.38280 1.13274 0.85903 0.96847 1.00693 1.21723 1.07301 1.01217 0.49632 0.41227 0.38941 1.15934 0.83109 0.80892 0.80495 0.94311 0.98252 1.10387 0.21862 0.26361 0.37602 1.15937 0.83103 0.81210 0.82158 0.96614 1.01587 1.04035 0.24250 0.30619 0.29632 1.17436 0.81426 0.73579 0.60932 0.95963 0.80035 0.85499 0.17514 0.03905 0.11321 1.17435 0.81425 0.73403 0.61975 0.79808 0.92077 0.90095 0.07198 0.14646 0.13773 1.17434 0.81427 0.73471 0.61106 0.96144 0.83290 0.82995 0.17602 0.05016 0.10264 1.17434 0.81428 0.73386 0.62408 0.81012 0.93127 0.88042 0.06521 0.15954 0.13609 1.17425 0.81436 0.72646 0.68128 0.92452 0.87150 0.91005 0.22714 0.13636 0.19673 1.17425 0.81441 0.72619 0.67784 0.90772 0.90324 0.89896 0.19017 0.18771 0.17142 1.17424 0.81437 0.72544 0.68477 0.92044 0.86839 0.91977 0.21924 0.13401 0.21666 1.17424 0.81442 0.72621 0.67698 0.89753 0.90668 0.90720 0.18150 0.19036 0.18351 0.51339 0.25555 0.51428 0.26284 0.50968 0.23440 0.51537 0.27376 0.51205 0.24275 0.51323 0.25150 0.50959 0.22906 0.51473 0.26550 0.51160 0.26998 0.51123 0.25890 0.50823 0.27313 0.51120 0.28035 0.50749 0.23680 0.50869 0.27470 0.51184 0.26609 0.50977 0.26379 0.50827 0.26812 0.51165 0.27570 0.50765 0.24148 0.50847 0.27101 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 31 32 33 Cl P O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248332 1.074786 -0.567588 -0.492031 -0.491432 -0.276075 -0.318354 -0.287481 -0.329202 -0.662651 -0.651892 -0.677314 -0.658616 0.231057 0.222876 0.255917 0.210871 0.245201 0.235272 0.261354 0.219776 0.218420 0.229870 0.218638 0.208453 0.255716 0.216609 0.222077 0.226438 0.223601 0.212651 0.250866 0.220517 0.00000 4.37923953e-02 -2.06808415e+00 1.40103150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1113 -5.2565 0.3561 5.2698 -82.8037 -104.6350 -102.1063 -0.0847 1.3440 -0.5882 13.7113 -8.1200 -5.5913 -0.0847 1.3440 -0.5882 2.5814 -88.4527 51.6885 0.1038 -16.6892 16.7555 2.6863 -36.9788 12.2133 7.2778 -2313.2885 -1561.2764 -680.2627 13.9722 25.5565 17.0910 61.1781 -7.7803 76.8720 -635.6150 -494.3910 -385.2736 25.8218 -5.4888 5.6456 0 -1302.0454955 4.278E-9 1.137E-5 10.1940177,-6.0370136,-4.157004,-0.0630023,0.9992431,-0.4373273 C01 [X(C8H20Cl1N2O1P1)] 0.0437924 -2.0680841 0.1401032 @ -0.000010816 -0.000011819 0.000033001 -0.000030705 0.000046639 -0.000029526 0.000011607 0.000007894 -0.000017446 0.000017620 -0.000011310 -0.000007644 0.000006829 -0.000044625 0.000016458 -0.000011634 -0.000009994 0.000009388 -0.000018928 0.000001877 -0.000009045 0.000004094 0.000017003 -0.000006869 0.000019064 0.000027965 0.000001893 -0.000002008 0.000004747 0.000005432 0.000006612 -0.000003904 -0.000009900 -0.000003691 -0.000018007 -0.000000858 -0.000007899 -0.000012519 -0.000006553 -0.000000403 0.000002531 -0.000005556 0.000002039 0.000002811 0.000005637 0.000002228 -0.000002247 -0.000002239 0.000006169 0.000004923 0.000000170 0.000001184 -0.000003744 0.000007188 0.000003848 -0.000007505 0.000003084 0.000002974 0.000003272 0.000001265 -0.000005117 -0.000000106 -0.000006929 0.000003033 -0.000008560 0.000008209 0.000003586 0.000001476 0.000002548 0.000000043 0.000000340 0.000004333 -0.000000283 0.000003620 -0.000002647 0.000001347 -0.000000841 -0.000008514 -0.000002521 -0.000002134 -0.000001100 -0.000003336 0.000003846 0.000007142 0.000000903 0.000001361 0.000005748 0.000003581 0.000000821 0.000007552 0.000008998 0.000001654 0.000000867 -0.000003082 -0.000002094 -0.000004464 -0.000005337 0.000006630 -0.000000625 206.5251609999999 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,2;1/E:(1,2,3,4)(5,6,7,8)(9,10);/CRV:11.1;/rA:33Cl0PO1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074528 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H20ClN2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.5251609999999 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,2;1/E:(1,2,3,4)(5,6,7,8)(9,10);/CRV:11.1;/rA:33Cl0PO1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16880.inp" -scrdir="/scratch/" chk=000074528-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 000074528 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 35 31 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000308 0.000106 0.088424 0.029971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.526900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.6405939377 186 416 186 61 61 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 33 33 33 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 0 0 0 206.5251609999999 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,2;1/E:(1,2,3,4)(5,6,7,8)(9,10);/CRV:11.1;/rA:33Cl0PO1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351655 0.000000 3.265365 1.597349 0.000000 3.152162 1.740677 2.918765 0.000000 3.277618 1.732752 2.780909 2.745817 0.000000 4.582766 2.777899 3.684797 1.495775 3.188224 0.000000 3.340199 2.781727 3.659588 1.490947 4.113014 2.538233 0.000000 3.543433 2.777052 4.137999 3.216581 1.489196 3.611499 4.471917 0.000000 4.158130 2.744358 3.065395 4.086800 1.492442 4.407834 5.421729 2.556650 0.000000 5.366715 3.981872 5.131330 2.521792 4.058954 1.541163 3.219810 3.920401 5.376447 0.000000 4.187439 3.443280 3.651204 2.553602 5.008025 3.279585 1.545323 5.691740 6.095236 4.236751 0.000000 5.079817 4.031396 5.251719 4.208245 2.515293 4.072263 5.550544 1.540087 3.157520 4.045334 6.758470 0.000000 4.107350 3.542122 3.789676 5.080003 2.552809 5.694565 6.241541 3.183125 1.544292 6.603566 6.948046 3.956447 0.000000 4.818143 2.719758 3.487828 2.118597 2.640437 1.104130 3.441102 3.241215 3.640808 2.175260 4.097521 3.488063 5.059116 0.000000 5.234424 3.376800 3.884811 2.140547 4.058582 1.109743 2.717769 4.670292 5.129687 2.185316 2.930106 5.117142 6.455251 1.781048 0.000000 2.618486 2.911772 3.872907 2.111297 4.262627 3.430567 1.103588 4.482278 5.552419 3.999038 2.186792 5.741497 6.113548 4.222263 3.772020 0.000000 4.178688 3.679624 4.676412 2.093122 4.753497 2.649600 1.105384 4.858579 6.153034 2.793678 2.192711 5.747593 7.040792 3.705363 2.803483 1.773466 0.000000 3.255748 2.739000 4.293482 2.639657 2.102127 3.159942 3.708447 1.103808 3.457100 3.251150 5.080811 2.179749 4.100338 3.132949 4.244303 3.687290 3.950850 0.000000 3.406927 3.303468 4.580170 4.006642 2.138173 4.628941 5.103240 1.108751 2.812030 4.932568 6.334342 2.187068 2.853871 4.306433 5.671284 4.888968 5.550945 1.777200 0.000000 4.449293 2.747246 2.481871 4.162804 2.101818 4.431167 5.426733 3.455202 1.104018 5.626568 5.822580 4.069316 2.179661 3.649339 4.938345 5.658561 6.245832 4.203185 3.816189 0.000000 5.127592 3.616603 3.996672 4.687285 2.103220 4.698634 6.118507 2.781865 1.105703 5.489661 6.847644 2.793910 2.193626 3.776408 5.443334 6.348341 6.727481 3.784942 3.129799 1.782451 0.000000 5.527371 4.480282 5.635359 2.811661 4.844813 2.204934 2.967685 4.648786 6.240187 1.104279 3.981084 4.936518 7.373571 3.107208 2.563368 3.716230 2.202385 3.797821 5.563149 6.473012 6.460488 0.000000 5.145733 4.002364 5.354504 2.797654 3.728949 2.192102 3.653070 3.215679 5.071479 1.103474 4.905246 3.217855 6.178057 2.524428 3.106788 4.189862 3.294736 2.515017 4.172066 5.531450 5.116194 1.786908 0.000000 6.404404 4.823213 5.819039 3.470532 4.734433 2.180457 4.187101 4.636979 5.901780 1.106129 5.000363 4.440493 7.239776 2.511868 2.503487 5.047184 3.725576 4.121795 5.697754 6.097133 5.843549 1.783284 1.793641 0.000000 5.060914 3.860305 3.929763 2.839681 5.265007 3.038986 2.208466 6.022188 6.295150 4.023373 1.105107 6.896493 7.333842 3.827058 2.343458 3.116003 2.570777 5.468702 6.800773 5.931873 6.927648 3.830593 4.875798 4.576360 0.000000 3.852269 3.135157 2.941146 2.849368 4.824370 3.745939 2.195022 5.713429 5.712018 4.936422 1.104162 6.885581 6.445870 4.339131 3.459713 2.537686 3.110865 5.268171 6.258742 5.319119 6.564123 4.856964 5.514307 5.708280 1.787302 0.000000 4.742856 4.419554 4.628852 3.491878 6.005842 4.226661 2.185220 6.581483 7.124064 4.964288 1.105612 7.682714 7.887844 5.126536 3.845449 2.524169 2.519632 5.876516 7.159389 6.875282 7.903954 4.492678 5.634076 5.725292 1.787045 1.791689 0.000000 5.634559 4.536798 5.533243 5.017043 2.839497 4.871053 6.419276 2.205923 2.922740 5.006832 7.526709 1.104127 3.590497 4.114919 5.849855 6.599213 6.716233 3.110769 2.546946 3.871659 2.265291 5.955364 4.256922 5.305054 7.640826 7.534642 8.499316 0.000000 5.523266 4.097186 5.241626 3.969817 2.766984 3.455707 5.344444 2.192870 3.500908 3.337317 6.463851 1.104238 4.613811 2.800291 4.427119 5.740711 5.443481 2.549941 3.109424 4.196272 3.062495 4.335046 2.645462 3.532514 6.434949 6.686675 7.412572 1.789623 0.000000 5.547014 4.847488 6.190583 4.833406 3.459565 4.727553 6.035497 2.174975 4.167168 4.374158 7.371139 1.105351 4.754862 4.312052 5.803986 6.139939 6.085819 2.492628 2.521638 5.128874 3.820041 5.138467 3.375628 4.761877 7.559873 7.593814 8.212964 1.781767 1.792698 0.000000 4.263220 4.052432 4.628726 5.407993 2.858903 6.031503 6.559933 2.934548 2.211167 6.716930 7.461124 3.603946 1.104548 5.442778 6.914331 6.344613 7.256326 3.881167 2.298178 3.113132 2.568283 7.465952 6.123823 7.375453 7.901431 7.065762 8.360314 3.206883 4.466213 4.198041 0.000000 3.414153 3.273110 3.378538 4.931153 2.834979 5.791925 5.893227 3.566802 2.192752 6.798491 6.503491 4.649036 1.103873 5.321117 6.487932 5.634016 6.785067 4.275062 3.171695 2.527498 3.110561 7.446933 6.448403 7.545155 7.011074 5.899062 7.368008 4.478430 5.286739 5.406997 1.791024 0.000000 5.111472 4.461395 4.417735 6.037163 3.488926 6.549612 7.217982 4.176840 2.180155 7.510038 7.809701 4.724876 1.105242 5.816173 7.240196 7.131155 8.044412 5.148126 3.863509 2.508382 2.522616 8.332948 7.116513 8.062973 8.135006 7.233413 8.769597 4.150851 5.335793 5.537063 1.784132 1.789585 0.000000 C8H20ClN2OP 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 0 0 0 206.5251609999999 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,2;1/E:(1,2,3,4)(5,6,7,8)(9,10);/CRV:11.1;/rA:33Cl0PO1NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s4;s5;s5;s6;s7;s8;s9;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6916757 0.4934873 0.3786183 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= 8001 NPrTT= 38006 LenC2= 7474 LenP2D= 23400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.22D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1301.51651608261 -1301.03111447057 0.485401612037 -1301.50374225982 -0.472627789251 -1300.98953324987 0.514209009949 -1302.03439610882 -1.044862858947 -1302.03211230657 0.002283802251 -1302.04499902883 -0.012886722257 -1302.04525367451 -0.000254645681 -1302.04531661231 -0.000062937805 -1302.04532602920 -0.000009416882 -1302.04532768209 -0.000001652892 -1302.04538197875 -0.000054296663 -1302.04538193103 0.000000047725 -1302.04538197375 -0.000000042724 -1302.04538247136 -0.000000497609 -1302.04538248070 -0.000000009339 -1302.04538248139 -0.000000000688 -1302.04538248148 -0.000000000090 -1302.04538248148 -0.000000000003 -1302.04538248 19 1.297003936795e+03 -5.406882117489e+03 1.639192204275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511306. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.63D-15 1.00D-09 XBig12= 2.26D+02 6.91D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.63D-15 1.00D-09 XBig12= 1.46D+02 2.97D+00. 99 vectors produced by pass 2 Test12= 7.63D-15 1.00D-09 XBig12= 4.25D-01 1.19D-01. 99 vectors produced by pass 3 Test12= 7.63D-15 1.00D-09 XBig12= 1.07D-04 8.22D-04. 46 vectors produced by pass 4 Test12= 7.63D-15 1.00D-09 XBig12= 5.31D-09 5.41D-06. 3 vectors produced by pass 5 Test12= 7.63D-15 1.00D-09 XBig12= 3.44D-13 6.51D-08. 2 vectors produced by pass 6 Test12= 7.63D-15 1.00D-09 XBig12= 1.50D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.547 3.133 143.616 -2.006 -3.821 124.358 226.573 13.422 251.184 -8.833 -13.568 268.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.400S Tue Jun 6 15:56:11 2017 -100.66738 -76.48642 -18.74529 -14.03471 -14.02628 -9.94461 -9.94194 -9.93845 -9.93445 -9.90123 -9.89915 -9.88933 -9.88497 -9.14567 -6.96947 -6.95914 -6.95878 -6.45735 -4.67411 -4.67331 -4.67261 -0.90376 -0.84898 -0.84095 -0.71359 -0.70348 -0.69892 -0.67831 -0.65806 -0.59008 -0.58530 -0.58198 -0.53702 -0.49366 -0.47052 -0.44990 -0.43074 -0.42178 -0.40098 -0.39004 -0.38628 -0.38315 -0.37886 -0.37265 -0.35109 -0.34756 -0.34241 -0.33961 -0.33491 -0.33035 -0.32721 -0.31696 -0.31417 -0.30614 -0.30372 -0.25732 -0.25568 -0.24269 -0.23867 -0.21283 -0.20240 -0.09212 0.00171 0.04176 0.04939 0.05852 0.08033 0.08710 0.09141 0.09450 0.10432 0.11182 0.11377 0.12575 0.13525 0.13588 0.14202 0.14783 0.15047 0.15174 0.15923 0.16406 0.16762 0.17187 0.17454 0.18367 0.19118 0.19387 0.19633 0.20668 0.21396 0.22116 0.23239 0.24560 0.25186 0.25930 0.27137 0.27174 0.28049 0.29455 0.30924 0.31603 0.32053 0.32875 0.33344 0.35206 0.36078 0.37134 0.37929 0.38188 0.40013 0.41714 0.42515 0.43173 0.46082 0.47075 0.49269 0.53050 0.55430 0.58673 0.61291 0.63120 0.64253 0.64805 0.66123 0.70576 0.73273 0.74484 0.76150 0.76927 0.80503 0.82285 0.85211 0.86127 0.89175 0.89945 0.90682 0.92054 0.94163 0.95457 0.98927 1.00207 1.00274 1.04090 1.04321 1.06951 1.07170 1.08184 1.08803 1.09295 1.10842 1.12209 1.13485 1.14919 1.15324 1.16759 1.19320 1.22971 1.24999 1.27899 1.35512 1.37430 1.38105 1.41338 1.56780 4.69542 4.75442 4.79313 5.92044 5.94385 5.94988 6.30470 8.65971 22.48236 22.48829 22.53785 22.54358 22.61800 22.62220 22.63124 22.64679 31.45614 31.47850 41.48977 166.67616 217.52682 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 31 32 33 Cl P O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248400 1.074611 -0.567494 -0.492002 -0.490981 -0.276126 -0.318326 -0.287490 -0.329498 -0.662702 -0.651709 -0.677333 -0.658734 0.231107 0.222880 0.255889 0.210855 0.245156 0.235269 0.261385 0.219808 0.218430 0.229887 0.218646 0.208396 0.255671 0.216567 0.222056 0.226438 0.223600 0.212682 0.250903 0.220561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl P O N N C C C C C C C C -0.248400 1.074611 -0.567494 -0.492002 -0.490981 0.177861 0.148417 0.192934 0.151695 0.004262 0.028924 -0.005239 0.025412 0.00000 1.13511756e-01 2.06275269e+00 1.75641832e-01 1.54547255e+02 3.13273997e+00 1.43615571e+02 -2.00631466e+00 -3.82100188e+00 1.24358113e+02 -20.4353 -18.5185 -10.8662 -0.0025 -0.0019 -0.0015 4.9053 32.5857 42.8849 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 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|A|A|A|A|A|A|A|A|A -9.3337 31.3499 42.2716 51.7079 60.9692 76.8961 111.2890 123.0334 146.0014 169.5776 187.3798 196.1873 209.5678 214.5003 245.1283 256.9794 268.3124 277.6681 299.3350 312.9808 334.1444 386.8155 421.4548 465.2408 488.2939 491.5446 592.6160 668.3726 770.4876 772.2414 780.9926 786.3711 890.7881 906.8428 916.7806 921.7904 1012.7797 1019.7496 1028.6294 1066.8269 1068.4215 1075.9036 1077.2452 1093.1413 1103.1813 1161.1153 1173.1913 1191.7511 1192.4442 1282.7607 1284.9105 1317.0335 1324.4583 1339.0939 1347.9736 1364.6657 1367.9061 1385.2582 1388.4075 1388.9326 1390.1314 1457.4659 1460.6167 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