Gaussian 09 GINC-KIMIK2023 CBGUSER 000289992 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.24819999999977 0 1 AuxInfo=1/0/N:22,25,20,21,23,24,15,14,16,17,18,19,12,11,8,9,13,7,4,6,5,10,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:41O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3s4;s5s6;s6;s1s5;s4;s7;s10;s11;s12s14;s9;s9;s13;s13;s16;s17;s20s21;s18;s19;s23s24;s2;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19875.inp" -scrdir="/scratch/" chk=000289992.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289992 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 4 5 26 6 7 7 11 8 10 8 9 12 27 16 17 13 14 28 15 29 18 19 15 30 31 20 32 21 33 23 34 24 35 22 36 22 37 38 25 39 25 40 41 1.213 1.4382 1.4207 1.032 1.2943 1.4232 1.4221 1.4049 1.346 1.5244 1.4782 1.4944 1.4069 1.0942 1.4021 1.4036 1.4887 1.3975 1.089 1.397 1.0927 1.4028 1.4035 1.3958 1.0895 1.0886 1.3981 1.0903 1.3967 1.0897 1.3967 1.0912 1.3972 1.0924 1.3981 1.0887 1.3995 1.0887 1.0886 1.3997 1.0895 1.3987 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 5 6 2 2 7 2 2 8 3 3 8 3 3 4 5 5 6 6 6 16 1 1 5 4 4 14 7 7 15 10 10 18 11 11 15 12 12 14 9 9 20 9 9 21 13 13 23 13 13 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 26 26 7 7 11 11 8 10 10 8 9 9 4 12 12 6 27 27 16 17 17 5 13 13 14 28 28 15 29 29 18 19 19 15 30 30 14 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 118.9332 114.42 113.8694 125.6416 121.9044 118.1749 119.8293 124.4437 113.8127 121.4253 128.4914 116.9953 114.5087 126.3733 114.628 118.8413 124.3452 120.8272 114.7985 120.3801 119.4945 120.125 119.373 122.5036 118.1213 120.2306 120.3335 119.4346 120.7812 118.9296 120.2847 121.2889 118.5593 120.1163 120.2576 119.5951 120.1473 120.0528 119.7439 120.2004 119.7644 119.86 120.3712 119.7642 120.0411 120.1913 119.7613 120.2982 119.9392 119.8535 119.6877 120.4581 120.1618 119.7991 120.0381 120.1631 119.8588 119.9778 120.0179 120.0219 119.9597 120.1047 119.8992 119.9961 119.995 119.9075 120.0965 120.1596 119.8941 119.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 26 26 4 4 26 26 7 7 6 6 2 2 11 11 2 2 7 7 2 2 10 10 2 2 8 8 3 3 9 9 3 3 8 8 3 3 4 4 6 6 17 17 6 6 16 16 1 1 5 5 4 4 28 28 7 7 29 29 10 10 19 19 10 10 18 18 11 11 30 30 9 9 32 32 9 9 33 33 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 37 18 18 39 39 19 19 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 7 11 7 11 8 10 8 10 8 9 4 12 3 12 3 12 14 28 14 28 6 27 6 27 1 13 1 13 5 27 5 27 16 17 16 17 15 29 15 29 20 32 20 32 21 33 21 33 18 19 18 19 15 30 15 30 14 31 14 31 23 34 23 34 24 35 24 35 12 31 12 31 22 36 22 36 22 37 22 37 25 39 25 39 25 40 25 40 21 38 21 38 20 38 20 38 24 41 24 41 23 41 23 41 -51.1295 132.3556 169.5139 -7.001 53.1267 -133.2939 -167.3056 6.2738 1.5804 -179.2505 30.224 -154.4206 -1.9523 -177.132 174.5062 -0.6735 176.9044 -2.6593 0.3148 -179.2489 -1.059 176.8765 -174.1731 3.7624 -23.8194 155.6667 149.9763 -30.5376 -31.3581 150.5948 149.4556 -28.5916 -50.204 129.5611 129.0812 -51.1536 -175.4832 3.7417 0.2484 179.4732 -179.5418 1.2214 0.6946 -178.5423 179.7832 -0.8864 -0.4511 178.8794 138.6435 -39.192 -40.8255 141.339 0.4819 -179.5486 -179.9505 0.019 0.5425 179.9247 -178.6718 0.7103 -178.47 1.1182 -0.6678 178.9203 179.0277 -0.6545 1.1661 -178.5161 -0.9119 179.7088 179.1187 -0.2606 -0.3972 179.9693 178.8357 -0.7978 -0.0909 179.7003 -179.4204 0.3709 -0.1664 179.8284 -179.756 0.2387 -0.8286 179.5411 178.8511 -0.7791 -0.1429 -179.8581 179.4897 -0.2255 0.3882 -179.8964 -179.4028 0.3126 0.5037 -179.6954 -179.491 0.3099 -0.0035 -179.8043 179.626 -0.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14229 LenP2D= 44661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.10D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00612 0.00755 0.00972 0.01378 0.01623 0.01658 0.01727 0.01776 0.01888 0.01933 0.01971 0.02041 0.02055 0.02064 0.02070 0.02072 0.02077 0.02085 0.02087 0.02099 0.02102 0.02104 0.02107 0.02111 0.02111 0.02114 0.02117 0.02118 0.02123 0.02127 0.02132 0.02141 0.02149 0.02361 0.02941 0.03447 0.04403 0.15342 0.15716 0.15899 0.15956 0.15991 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16005 0.16008 0.16022 0.16046 0.16192 0.21680 0.21987 0.21996 0.22005 0.22017 0.22057 0.22437 0.22823 0.23204 0.23497 0.23983 0.24401 0.24541 0.24739 0.24908 0.24948 0.25551 0.28722 0.31900 0.32408 0.33703 0.34331 0.34504 0.34540 0.34652 0.34745 0.34782 0.34794 0.34872 0.34874 0.34890 0.34925 0.34964 0.34967 0.34977 0.35031 0.37136 0.38061 0.38711 0.39606 0.40586 0.41168 0.41487 0.41619 0.41832 0.42333 0.42629 0.43298 0.43818 0.45341 0.45426 0.45454 0.45564 0.45742 0.45803 0.45927 0.46086 0.46316 0.46576 0.50455 0.54318 0.66802 0.86254 RFO step: Lambda=-2.62015746D-07. 1 2 0.00117919 0.00000077 0.00001464 0.00001463 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.41540 2.68800 2.62187 1.94441 2.49717 2.69376 2.71688 2.66984 2.61329 2.85754 2.79347 2.83952 2.67970 2.05983 2.68928 2.68974 2.82407 2.67809 2.07359 2.67420 2.06799 2.68836 2.68767 2.65890 2.06948 2.06806 2.66049 2.06697 2.66890 2.06946 2.66769 2.06871 2.66137 2.06906 2.67693 2.07078 2.67021 2.07056 2.07077 2.67218 2.06975 2.67659 2.06973 2.07043 2.25328 2.04649 1.96337 2.24277 2.16702 2.03255 2.08355 2.22333 1.94102 2.11235 2.23579 2.01507 2.03222 2.25010 1.97769 2.05355 2.22451 2.02569 2.03077 2.08273 2.13549 2.06486 2.05004 2.09766 2.13547 2.12386 2.07369 2.08562 2.14392 2.02708 2.11194 2.14328 2.05574 2.08068 2.08713 2.08705 2.10901 2.07405 2.09895 2.10996 2.11056 2.05376 2.11885 2.10765 2.10400 2.07094 2.09680 2.09502 2.09061 2.10228 2.06936 2.11154 2.09888 2.09093 2.09337 2.09951 2.08828 2.09539 2.08484 2.09973 2.09861 2.09881 2.08856 2.09579 2.09515 2.09273 2.09529 2.09214 2.09507 2.09591 -0.39418 2.76035 2.97913 -0.14953 0.41393 -2.85018 -2.95046 0.06862 0.00263 3.12803 0.29705 -2.91220 -0.07593 3.13582 3.05238 -0.01906 -3.13726 -0.00149 0.01661 -3.13080 0.04438 3.11129 -2.96387 0.10305 -0.25583 2.89091 2.77220 -0.36424 -0.28906 2.92740 2.86885 -0.19787 -0.32858 2.79704 2.79879 -0.35878 -3.08035 0.03746 0.00182 3.11963 3.13644 0.00100 0.01018 -3.12527 -3.12863 -0.02462 -0.00286 3.10115 2.48700 -0.56412 -0.65988 2.57219 0.00386 -3.13541 -3.13187 0.01204 0.01838 3.13796 -3.09831 0.02127 -3.07078 0.02873 -0.02089 3.07861 3.08925 -0.04894 0.03478 -3.10341 -0.02099 -3.14042 3.11826 -0.00117 -0.00734 3.13263 3.12787 -0.01534 -0.00732 3.12895 -3.11203 0.02424 -0.00555 3.12792 -3.10516 0.02831 -0.02211 3.12546 3.11599 -0.01962 -0.00299 -3.14151 3.14023 0.00171 0.01025 -3.13441 -3.12600 0.01252 0.01850 -3.13554 -3.11493 0.01421 -0.00468 -3.13382 3.13092 0.00178 -0.00026 -0.00005 -0.00006 -0.00005 -0.00003 -0.00008 0.00002 0.00001 0.00000 0.00005 0.00007 -0.00007 0.00003 -0.00001 0.00006 -0.00001 0.00009 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00005 0.00001 0.00003 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00010 0.00006 -0.00006 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00005 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 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0.00030 -0.00040 0.00008 -0.00003 -0.00008 0.00011 0.00029 -0.00017 -0.00009 0.00020 -0.00028 0.00014 -0.00010 0.00015 -0.00005 -0.00007 0.00011 -0.00003 0.00009 -0.00010 0.00001 0.00015 -0.00018 0.00003 0.00007 -0.00007 -0.00001 -0.00002 0.00000 0.00002 -0.00009 0.00003 0.00006 0.00007 -0.00011 0.00004 0.00000 0.00024 -0.00023 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00004 -0.00010 0.00005 -0.00004 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00238 0.00258 0.00095 0.00115 -0.00196 -0.00214 -0.00058 -0.00076 0.00066 0.00053 -0.00273 -0.00229 0.00077 0.00031 0.00055 0.00010 -0.00035 -0.00029 -0.00015 -0.00009 -0.00120 -0.00018 -0.00097 0.00004 0.00085 0.00080 0.00070 0.00065 0.00212 0.00112 0.00225 0.00125 0.00078 0.00052 0.00066 0.00041 -0.00036 -0.00031 0.00005 0.00009 0.00001 -0.00016 0.00025 0.00008 0.00010 0.00025 -0.00016 0.00000 -0.00027 -0.00028 -0.00023 -0.00024 0.00006 0.00007 0.00000 0.00001 -0.00014 -0.00011 -0.00019 -0.00015 0.00001 0.00020 0.00001 0.00021 0.00005 0.00001 0.00004 -0.00001 0.00008 0.00005 0.00008 0.00005 -0.00016 -0.00009 0.00001 0.00008 -0.00002 0.00010 -0.00019 -0.00007 -0.00006 0.00006 -0.00025 -0.00013 -0.00004 0.00001 0.00000 0.00006 -0.00002 0.00007 -0.00009 0.00000 0.00011 0.00002 -0.00001 -0.00010 0.00006 0.00003 -0.00006 -0.00009 -0.00001 0.00002 -0.00006 -0.00003 -0.00025 -0.00007 0.00002 -0.00014 -0.00005 -0.00024 0.00002 0.00004 -0.00010 0.00009 0.00014 -0.00021 0.00010 0.00000 0.00013 -0.00005 0.00019 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00011 0.00002 0.00002 -0.00007 0.00004 0.00009 0.00001 0.00006 0.00001 0.00000 0.00003 0.00010 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00005 0.00002 0.00002 -0.00037 0.00005 0.00004 0.00027 -0.00005 0.00001 0.00003 0.00009 -0.00029 0.00012 -0.00033 0.00008 0.00026 0.00013 -0.00005 -0.00006 0.00013 -0.00033 0.00026 -0.00010 0.00020 -0.00010 -0.00005 0.00017 -0.00011 0.00001 -0.00007 0.00006 0.00006 -0.00004 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00010 -0.00019 0.00009 0.00001 0.00040 -0.00040 0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00006 0.00007 0.00008 -0.00012 0.00004 -0.00009 0.00006 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00109 -0.00069 0.00049 0.00088 0.00174 0.00101 0.00023 -0.00050 0.00079 0.00068 -0.00114 -0.00078 0.00092 0.00055 0.00051 0.00014 -0.00061 -0.00056 -0.00023 -0.00018 -0.00163 -0.00058 -0.00081 0.00024 0.00058 0.00028 -0.00010 -0.00040 0.00046 -0.00058 0.00057 -0.00047 0.00225 0.00203 0.00215 0.00193 -0.00028 -0.00019 0.00005 0.00013 0.00003 -0.00022 0.00023 -0.00001 -0.00004 0.00011 -0.00025 -0.00010 -0.00010 0.00005 0.00021 0.00036 0.00014 0.00014 0.00008 0.00009 -0.00014 -0.00019 -0.00023 -0.00028 0.00008 0.00016 -0.00007 0.00001 -0.00005 -0.00012 0.00009 0.00002 0.00005 0.00010 0.00005 0.00009 -0.00007 0.00008 0.00019 0.00034 0.00011 0.00026 -0.00006 0.00010 0.00001 0.00007 -0.00007 -0.00001 -0.00005 0.00001 0.00002 0.00007 -0.00009 0.00000 -0.00024 -0.00015 0.00007 -0.00002 -0.00009 -0.00018 0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00002 -0.00007 -0.00003 2.41515 2.68793 2.62189 1.94427 2.49712 2.69351 2.71690 2.66988 2.61319 2.85762 2.79361 2.83931 2.67980 2.05983 2.68940 2.68970 2.82426 2.67810 2.07361 2.67418 2.06799 2.68837 2.68770 2.65901 2.06950 2.06807 2.66041 2.06701 2.66899 2.06947 2.66775 2.06872 2.66137 2.06909 2.67702 2.07081 2.67021 2.07058 2.07078 2.67221 2.06977 2.67664 2.06975 2.07045 2.25292 2.04653 1.96342 2.24304 2.16697 2.03256 2.08359 2.22342 1.94073 2.11246 2.23545 2.01515 2.03248 2.25023 1.97764 2.05349 2.22463 2.02536 2.03103 2.08262 2.13569 2.06477 2.04999 2.09783 2.13535 2.12387 2.07362 2.08568 2.14397 2.02704 2.11192 2.14332 2.05572 2.08065 2.08712 2.08708 2.10898 2.07402 2.09898 2.10997 2.11066 2.05356 2.11894 2.10765 2.10439 2.07055 2.09681 2.09502 2.09059 2.10231 2.06933 2.11153 2.09887 2.09087 2.09344 2.09959 2.08816 2.09542 2.08475 2.09980 2.09864 2.09881 2.08854 2.09581 2.09514 2.09274 2.09529 2.09212 2.09510 2.09590 -0.39527 2.75966 2.97961 -0.14865 0.41567 -2.84917 -2.95023 0.06812 0.00342 3.12871 0.29591 -2.91298 -0.07500 3.13637 3.05289 -0.01892 -3.13788 -0.00205 0.01638 -3.13098 0.04275 3.11072 -2.96468 0.10329 -0.25525 2.89119 2.77211 -0.36464 -0.28861 2.92682 2.86942 -0.19834 -0.32633 2.79907 2.80094 -0.35684 -3.08063 0.03727 0.00187 3.11977 3.13647 0.00078 0.01041 -3.12528 -3.12867 -0.02451 -0.00311 3.10105 2.48690 -0.56407 -0.65967 2.57255 0.00400 -3.13527 -3.13179 0.01213 0.01824 3.13777 -3.09854 0.02099 -3.07069 0.02889 -0.02096 3.07862 3.08919 -0.04906 0.03486 -3.10339 -0.02093 -3.14032 3.11831 -0.00108 -0.00741 3.13272 3.12806 -0.01500 -0.00722 3.12922 -3.11209 0.02434 -0.00554 3.12798 -3.10523 0.02829 -0.02216 3.12548 3.11601 -0.01954 -0.00307 -3.14150 3.13999 0.00156 0.01032 -3.13444 -3.12609 0.01234 0.01853 -3.13555 -3.11496 0.01414 -0.00470 -3.13379 3.13085 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000028 0.005842 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099675e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 10 4 5 26 6 7 7 11 8 10 8 9 12 27 16 17 13 14 28 15 29 18 19 15 30 31 20 32 21 33 23 34 24 35 22 36 22 37 38 25 39 25 40 41 1.2782 1.4224 1.3874 1.0289 1.3214 1.4255 1.4377 1.4128 1.3829 1.5121 1.4782 1.5026 1.418 1.09 1.4231 1.4234 1.4944 1.4172 1.0973 1.4151 1.0943 1.4226 1.4223 1.407 1.0951 1.0944 1.4079 1.0938 1.4123 1.0951 1.4117 1.0947 1.4083 1.0949 1.4166 1.0958 1.413 1.0957 1.0958 1.4141 1.0953 1.4164 1.0953 1.0956 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 5 6 2 2 7 2 2 8 3 3 8 3 3 4 5 5 6 6 6 16 1 1 5 4 4 14 7 7 15 10 10 18 11 11 15 12 12 14 9 9 20 9 9 21 13 13 23 13 13 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 5 26 26 7 7 11 11 8 10 10 8 9 9 4 12 12 6 27 27 16 17 17 5 13 13 14 28 28 15 29 29 18 19 19 15 30 30 14 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 21 38 38 25 39 39 25 40 40 24 41 41 129.1037 117.2551 112.4931 128.5011 124.1609 116.4563 119.3787 127.3874 111.212 121.0286 128.1012 115.4553 116.4375 128.9213 113.3133 117.6596 127.4548 116.0635 116.3545 119.3315 122.3545 118.3079 117.4589 120.1872 122.3533 121.6882 118.8137 119.4973 122.8374 116.1432 121.0051 122.801 117.785 119.2142 119.5836 119.579 120.8373 118.8345 120.2612 120.892 120.9261 117.6716 121.4013 120.7593 120.5502 118.6564 120.1377 120.0357 119.7829 120.4517 118.5658 120.9822 120.257 119.8015 119.9414 120.2932 119.6493 120.0568 119.4524 120.3059 120.2415 120.253 119.6655 120.0799 120.043 119.9045 120.0515 119.8706 120.0388 120.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 26 26 4 4 26 26 7 7 6 6 2 2 11 11 2 2 7 7 2 2 10 10 2 2 8 8 3 3 9 9 3 3 8 8 3 3 4 4 6 6 17 17 6 6 16 16 1 1 5 5 4 4 28 28 7 7 29 29 10 10 19 19 10 10 18 18 11 11 30 30 9 9 32 32 9 9 33 33 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 37 18 18 39 39 19 19 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 7 11 7 11 8 10 8 10 8 9 4 12 3 12 3 12 14 28 14 28 6 27 6 27 1 13 1 13 5 27 5 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-179.5885 -179.1066 0.7174 1.0601 -179.6534 -178.4726 0.814 -0.2682 -179.5544 179.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 308.24819999999977 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7.784089 7.516591 5.044007 6.664495 8.132444 5.268107 7.070308 3.801555 8.470924 9.522699 2.456932 9.820991 10.297403 8.433396 6.408591 2.830816 1.408337 9.111152 7.282446 8.604594 2.449640 0.000000 5.050778 6.582610 7.796485 7.798773 5.342392 6.633829 8.251656 5.323261 6.898684 4.330266 8.819641 9.595504 2.838397 10.093413 10.444831 8.164046 6.230821 2.450274 2.446818 8.755416 6.994026 8.236781 1.414059 1.416389 0.000000 2.082509 1.028936 4.144238 2.102979 2.018907 4.119691 3.419751 3.321232 5.545050 2.374349 2.552311 4.543846 3.853247 3.967208 4.786548 6.613257 6.121029 4.699401 4.753324 7.930838 7.528470 8.337526 6.070633 6.112156 6.673975 0.000000 3.895254 3.412463 3.425623 4.221266 2.103595 2.191786 4.179013 1.090015 2.666468 2.662706 5.566912 5.516350 2.627359 6.633148 6.614888 4.024276 2.587604 2.511629 3.760667 4.967720 3.901197 4.925148 3.576360 4.532713 4.458387 4.115763 0.000000 4.214427 2.594223 4.734663 2.166675 3.934639 5.292836 3.450994 4.989276 6.781460 4.570479 1.097297 3.886599 5.987621 2.178041 3.432230 7.514768 7.690372 6.615272 6.955460 8.911994 9.063606 9.614539 7.996118 8.280179 8.741677 2.283455 5.955286 0.000000 7.260754 4.657076 2.486288 3.417704 5.210507 3.782484 2.139134 4.896658 4.537025 6.699712 3.882833 1.094333 7.714027 3.430892 2.189883 4.235020 5.939655 7.700087 9.002984 5.448864 6.859656 6.660567 8.956032 10.091036 10.072532 5.499916 5.839562 4.980046 0.000000 6.657394 4.587490 5.369913 3.454241 5.882392 6.375189 3.957926 6.586106 7.733078 6.833439 2.177134 3.432029 8.201654 1.095122 2.181450 8.047248 8.912296 8.611792 9.296632 9.413968 10.165891 10.397561 9.993478 10.588336 10.905240 4.633142 7.641178 2.498082 4.353251 0.000000 7.893982 5.367440 4.556113 3.948332 6.381599 5.821976 3.471138 6.567121 6.867921 7.687982 3.440470 2.181998 8.916670 2.181401 1.094368 6.739764 8.225898 9.066115 10.165229 7.978298 9.269799 9.168775 10.405860 11.372002 11.483641 5.861317 7.611470 4.346265 2.530424 2.530263 0.000000 7.574606 5.505424 2.433809 4.980638 5.207816 2.688881 3.663272 4.111943 2.160407 6.597357 6.121525 3.927238 7.081287 6.275265 5.319613 1.093791 3.424553 6.766999 8.281845 2.187043 3.914259 3.449300 7.714027 9.061213 8.807706 6.528835 4.547935 7.099701 3.287612 7.330122 5.813192 0.000000 5.438430 4.935262 4.059777 5.576100 3.800741 2.803296 5.205740 2.644419 2.193120 4.344790 6.977240 6.416629 4.178036 7.917438 7.679699 3.445095 1.095110 4.122538 4.877341 3.916541 2.162713 3.432163 4.755423 5.409685 5.354555 5.667797 2.038443 7.475665 6.477821 8.973692 8.593072 4.337914 0.000000 3.945667 4.085430 4.863292 4.945466 2.923622 3.927981 5.205824 2.762038 4.568080 2.797367 6.014541 6.428988 2.186612 7.107812 7.287589 5.694542 4.596411 1.094713 3.447908 6.625862 5.717206 6.641466 2.174043 3.924899 3.439739 4.524909 2.297871 6.197123 6.882855 7.983568 8.268536 6.036141 4.110955 0.000000 2.597861 4.895500 7.040959 6.314353 4.064002 6.113105 7.155244 4.706289 6.816577 2.667487 7.125797 8.542920 2.170447 8.530868 9.167596 8.234937 6.374873 3.438467 1.094902 9.106978 7.470858 8.777057 3.920282 2.183979 3.445825 4.598449 4.352544 6.803823 9.242689 9.222875 10.261918 8.737807 5.351922 4.342972 0.000000 9.518296 7.767686 4.839427 7.421666 7.225542 4.696592 6.153360 5.938796 3.452420 8.439888 8.613713 6.396989 8.614848 8.774833 7.763552 2.171726 3.917815 8.153711 9.649158 1.095812 3.437834 2.181058 8.787440 10.177097 9.778369 8.776632 5.994561 9.567688 5.637003 9.819615 8.144587 2.522482 5.012337 7.549804 10.180257 0.000000 7.884659 7.337956 5.803905 7.800451 6.250785 4.735358 7.151078 5.001588 3.453503 6.786665 9.207731 8.140603 6.407744 9.984431 9.510400 3.916403 2.173989 6.107226 6.913957 3.439024 1.095691 2.178996 6.323322 7.090558 6.807076 8.118087 4.371904 9.813826 7.912988 11.069068 10.290041 5.009776 2.479640 6.091014 7.440730 4.346757 0.000000 9.644437 8.495596 6.114773 8.555865 7.630680 5.451037 7.538746 6.273845 3.948847 8.515629 9.898301 8.153930 8.346351 10.359075 9.566273 3.442600 3.443867 7.888315 9.092478 2.184966 2.181071 1.095806 8.210980 9.359006 8.940368 9.419934 5.929967 10.705728 7.604392 11.445411 10.127731 4.359051 4.334151 7.572583 9.649096 2.516470 2.513724 0.000000 5.740415 6.496614 7.097713 7.433964 5.248800 6.002413 7.630582 4.928711 6.171897 4.729861 8.497979 8.834143 3.446648 9.596580 9.746966 7.219703 5.726050 2.173234 3.920840 7.783567 6.430474 7.432612 1.095266 3.443058 2.179834 6.829129 4.079538 8.612750 9.179059 10.454050 10.699908 7.775428 5.160280 2.497670 5.015200 8.696769 6.443840 8.132010 0.000000 4.931156 7.050870 8.744913 8.423735 5.973274 7.621009 9.087101 6.238496 7.982713 4.669570 9.337114 10.488096 3.448064 10.712942 11.239653 9.356644 7.228834 3.926070 2.172793 9.979205 8.022699 9.384084 3.442587 1.095255 2.181620 6.896864 5.509931 9.080340 11.072173 11.449548 12.323055 10.023323 6.190537 5.020089 2.518098 11.056279 7.721013 10.085892 4.349005 0.000000 6.118781 7.669820 8.765050 8.867527 6.417544 7.574057 9.276225 6.321640 7.712523 5.425673 9.893612 10.605508 3.934019 11.153305 11.478696 8.923488 6.948696 3.442181 3.439354 9.398088 7.554838 8.780019 2.179691 2.182304 1.095625 7.766433 5.401978 9.817997 11.042619 11.965758 12.505580 9.614677 6.106096 4.342890 4.353413 10.399074 7.255557 9.389000 2.511505 2.514118 0.000000 0.2332222 0.1742779 0.1055012 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= 273 273 274 274 274 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14069 LenP2D= 44038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.25D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.89746065528 -1031.01883158279 -0.121370927509 -1031.12924114340 -0.110409560611 -1030.38253218431 0.746708959085 -1031.19100618543 -0.808474001120 -1031.25457263455 -0.063566449120 -1031.25932165613 -0.004749021578 -1031.25955480125 -0.000233145118 -1031.25965794368 -0.000103142425 -1031.25966446539 -0.000006521717 -1031.25976029568 -0.000095830285 -1031.25976029720 -0.000000001521 -1031.25976060148 -0.000000304281 -1031.25976079263 -0.000000191153 -1031.25976084085 -0.000000048221 -1031.25976084178 -0.000000000932 -1031.25976084199 -0.000000000207 -1031.25976084200 -0.000000000004 -1031.25976084196 0.000000000032 -1031.25976084 19 1.027066947284e+03 -6.273343220130e+03 2.277647076559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35112454e-01 5.94778783e-01 8.80554804e-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 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033006046 -0.033523977 -0.067775042 -0.003032329 0.002138288 0.005946863 0.009588710 -0.018520531 0.003998631 -0.003683670 0.003241945 -0.009699907 -0.022019730 -0.019901781 -0.019019309 -0.006182091 0.020397829 -0.006491538 0.004170897 0.009644342 0.002147530 0.016882012 0.013981506 0.016482719 -0.005883944 -0.011459005 0.000793590 0.039028505 0.025078536 0.060524229 -0.002585965 0.002676588 -0.003050407 0.003574163 0.000584727 0.003733980 0.005748909 -0.001702179 -0.007061259 -0.002594107 -0.012215207 0.000654763 0.005791056 -0.008250932 0.008335255 0.003800895 -0.004410530 0.005853350 -0.006152509 0.001199376 -0.003741891 0.006588095 -0.004671523 0.006395913 -0.004799913 0.001741009 -0.008870576 0.005628812 -0.000037674 0.008447227 -0.000136733 0.006913062 -0.008032034 0.005326690 0.009611594 -0.000426265 -0.000077466 -0.001104477 0.010506240 -0.006103803 0.005893770 -0.006922083 -0.005626135 0.006798010 0.008058250 0.001506953 0.004778249 0.001751809 -0.003037132 -0.001941843 -0.001462474 -0.004397200 0.000260505 -0.003390393 0.000605631 0.002932699 -0.001380903 -0.000920030 -0.003978006 -0.000433365 0.002111349 -0.003210338 0.002176947 -0.000843271 -0.002957855 0.001382725 -0.002911811 -0.001040946 -0.003043366 0.001732947 -0.001726515 0.000571354 0.000692433 -0.000709794 -0.002008563 0.002767738 0.001168924 0.003862673 0.000037116 0.003201163 -0.003705909 0.002564677 0.004338936 0.000237868 0.000055664 -0.000500277 0.003938013 -0.002278557 0.002939735 -0.001532555 -0.001930809 0.002342595 0.002247909 0.067775042 0.012030506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.27863163408 -1031.27866548467 -0.000033850591 -1031.27866312315 0.000002361519 -1031.27866570383 -0.000002580680 -1031.27866586406 -0.000000160230 -1031.27866590946 -0.000000045400 -1031.27866591110 -0.000000001639 -1031.27866591120 -0.000000000092 -1031.27866591124 -0.000000000047 -1031.27866591123 0.000000000010 -1031.27866591 10 1.026027925783e+03 -6.217328507440e+03 2.250235117070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771682 -14.033916 -13.993057 -10.005095 -9.974258 -9.960906 -9.959884 -9.943205 -9.936512 -9.928324 -9.927639 -9.925030 -9.924539 -9.924096 -9.918041 -9.916523 -9.913633 -9.912686 -9.910363 -9.910281 -9.909192 -9.907119 -9.906536 -9.905798 -9.902096 -0.967246 -0.885673 -0.846394 -0.796872 -0.784697 -0.772313 -0.730792 -0.707640 -0.698922 -0.693460 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13255 0.85914 0.97356 0.88654 1.23020 1.12533 1.00480 0.38559 0.34123 0.30825 1.15904 0.83123 0.81192 0.77058 1.03023 0.97625 1.13523 0.23380 0.14453 0.39860 1.15965 0.83036 0.87515 0.75215 1.16332 0.91837 0.86407 0.30994 -0.11166 0.29446 1.17439 0.81392 0.76577 0.31873 0.84593 0.90614 0.81711 -0.03136 -0.11478 0.15651 1.17441 0.81389 0.76270 0.36728 0.91559 0.84969 0.79865 -0.06537 -0.08155 0.17464 1.17442 0.81382 0.76765 0.42034 0.90080 0.90171 0.75167 0.08730 -0.06484 0.21745 1.17434 0.81398 0.76054 0.36513 0.89392 0.85592 0.84203 0.03401 -0.00301 0.20385 1.17427 0.81385 0.74362 0.55878 0.89489 0.93069 0.81539 0.03683 0.16036 0.26480 1.17438 0.81381 0.75433 0.47448 0.89534 0.89935 0.79834 -0.09857 -0.15442 0.13111 1.17458 0.81368 0.78509 0.42189 0.87572 0.84966 0.75327 0.07855 0.10163 0.15666 1.17434 0.81408 0.74814 0.55797 0.91301 0.90255 0.81329 0.18948 0.05049 0.25472 1.17443 0.81397 0.75872 0.56311 0.91129 0.92268 0.76497 0.19524 0.00726 0.23208 1.17435 0.81388 0.75351 0.45012 0.84993 0.85636 0.90242 0.05507 0.01565 -0.17750 1.17442 0.81414 0.75711 0.53003 0.88868 0.93882 0.77283 0.01351 0.13455 0.19947 1.17438 0.81418 0.75249 0.52792 0.90291 0.91965 0.79293 0.08987 0.05206 0.22107 1.17440 0.81397 0.75545 0.55951 0.88047 0.95120 0.77331 0.10693 0.14123 0.20927 1.17438 0.81398 0.75165 0.56577 0.90970 0.90978 0.79148 0.19271 0.03305 0.22757 1.17440 0.81396 0.75450 0.56495 0.83975 0.86169 0.90421 0.21306 0.14816 0.10206 1.17441 0.81400 0.75535 0.56238 0.81251 0.86181 0.92798 0.13590 0.10293 0.21196 1.17441 0.81412 0.75445 0.52944 0.90802 0.90957 0.78830 0.17260 -0.04539 0.22596 1.17441 0.81411 0.75377 0.52923 0.88834 0.92852 0.78937 0.02781 0.13575 0.20845 1.17443 0.81414 0.75724 0.53228 0.89080 0.92826 0.77751 0.07651 0.09722 0.18867 1.17441 0.81414 0.75498 0.52900 0.82746 0.85639 0.92235 0.10385 0.09732 0.15489 1.17441 0.81413 0.75494 0.53592 0.84077 0.86310 0.90231 0.19735 0.11312 0.03680 1.17444 0.81413 0.75843 0.53962 0.82873 0.86982 0.89488 0.15863 0.17593 0.01415 0.48110 0.18065 0.51412 0.24318 0.51485 0.25411 0.51295 0.22930 0.51543 0.25326 0.51529 0.25194 0.51071 0.21611 0.51747 0.25227 0.51454 0.20834 0.51167 0.22034 0.51598 0.25677 0.51616 0.25710 0.51580 0.25457 0.51498 0.24897 0.51510 0.24951 0.51514 0.24901 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 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247196 -0.491405 -0.055807 0.347638 0.290063 0.029665 0.059298 -0.393495 0.311852 -0.010731 -0.418065 -0.343756 0.306209 -0.223561 -0.247453 -0.365747 -0.370075 -0.376753 -0.359232 -0.231491 -0.249758 -0.237076 -0.234786 -0.232842 -0.228777 0.338256 0.242706 0.231047 0.257745 0.231304 0.232765 0.273182 0.230258 0.277118 0.267993 0.227255 0.226736 0.229628 0.236046 0.235392 0.235850 0.00000 -4.62605942e-01 7.70803182e-01 5.52874349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1758 1.9592 1.4053 2.6825 -137.2140 -120.4832 -146.1441 -9.5406 2.4973 0.0836 -2.6002 14.1305 -11.5304 -9.5406 2.4973 0.0836 37.6512 3.0539 -27.0755 4.4413 84.4660 22.8034 -9.8904 28.9885 -8.7617 -2.4258 -6371.0682 -5497.1305 -669.7776 256.8825 -161.9800 445.3938 -176.3305 -384.2382 -209.0361 -1811.9461 -1193.3218 -1217.2217 -91.2362 -74.9573 119.0923 0 -1031.2786659 4.911E-9 5.596E-5 -1.9331762,10.505718,-8.5725418,-7.0932339,1.8566775,0.0621812 C01 [X(C22H16N2O1)] -0.4626059 0.7708032 0.5528743 @ 0.000149161 0.000134858 0.000165908 -0.000045051 0.000012352 -0.000069744 -0.000084466 -0.000071527 0.000045869 -0.000062346 0.000017324 0.000010396 0.000085071 -0.000023325 0.000101749 0.000157887 0.000073672 0.000003978 0.000038381 0.000130020 -0.000022019 -0.000011918 -0.000007750 -0.000040294 -0.000111437 -0.000050573 -0.000029546 -0.000182326 -0.000237185 -0.000245782 0.000009595 -0.000009952 -0.000000363 -0.000003307 -0.000031271 -0.000002811 0.000005212 0.000071920 0.000024200 -0.000043499 -0.000017701 -0.000017625 0.000053420 0.000008045 0.000033830 0.000086392 0.000052017 0.000000574 -0.000011194 -0.000104458 0.000005731 -0.000000305 -0.000022335 0.000015906 0.000002795 -0.000014348 0.000009465 -0.000010292 -0.000063762 0.000020049 0.000038835 0.000028361 0.000000234 -0.000018312 0.000055049 -0.000010671 -0.000011105 0.000015488 0.000013004 -0.000005782 0.000001675 -0.000025104 0.000001250 0.000016095 0.000010793 0.000033161 0.000018779 0.000029180 -0.000031603 -0.000022752 -0.000007563 -0.000018144 0.000005811 0.000000733 0.000001529 0.000010358 0.000003698 0.000000706 -0.000008100 -0.000000259 0.000006377 -0.000003193 0.000001330 -0.000010714 -0.000025948 0.000005833 -0.000001366 0.000049287 -0.000007782 0.000003813 0.000002214 -0.000002237 -0.000002149 -0.000001365 -0.000012232 0.000012676 -0.000008275 0.000000630 -0.000017516 0.000003840 -0.000005456 0.000005716 0.000004512 -0.000001204 0.000002143 0.000002272 0.000005955 -0.000005599 0.000003478 -0.000007083 -0.000005690 0.000006394 -0.000001271 308.24819999999977 AuxInfo=1/0/N:22,25,20,21,23,24,15,14,16,17,18,19,12,11,8,9,13,7,4,6,5,10,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:41O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3s4;s5s6;s6;s1s5;s4;s7;s10;s11;s12s14;s9;s9;s13;s13;s16;s17;s20s21;s18;s19;s23s24;s2;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000289992 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C22H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:22,25,20,21,23,24,15,14,16,17,18,19,12,11,8,9,13,7,4,6,5,10,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:41O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3s4;s5s6;s6;s1s5;s4;s7;s10;s11;s12s14;s9;s9;s13;s13;s16;s17;s20s21;s18;s19;s23s24;s2;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16654.inp" -scrdir="/scratch/" chk=000289992-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 000289992 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000279 0.000066 0.081641 0.026994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.7867672162 282 664 282 85 85 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 41 41 41 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 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:22,25,20,21,23,24,15,14,16,17,18,19,12,11,8,9,13,7,4,6,5,10,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:41O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3s4;s5s6;s6;s1s5;s4;s7;s10;s11;s12s14;s9;s9;s13;s13;s16;s17;s20s21;s18;s19;s23s24;s2;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.626635 0.000000 5.435914 3.133928 0.000000 4.013124 1.422429 2.583429 0.000000 2.388049 1.387434 3.150234 2.537279 0.000000 4.908899 3.125533 1.321444 3.168519 2.565922 0.000000 5.122148 2.527248 1.425475 1.437712 3.138334 2.474570 0.000000 3.621875 2.483428 2.518359 3.156910 1.382894 1.478242 3.121364 0.000000 6.079813 4.581994 2.389750 4.643153 3.845747 1.502609 3.776401 2.533950 0.000000 1.278177 2.393689 4.651187 3.768970 1.512143 3.926956 4.601496 2.520870 5.004314 0.000000 4.612704 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1.097298 3.886600 5.987622 2.178041 3.432230 7.514769 7.690371 6.615271 6.955460 8.911995 9.063606 9.614539 7.996118 8.280179 8.741677 2.283455 5.955286 0.000000 7.260754 4.657076 2.486289 3.417705 5.210507 3.782484 2.139134 4.896659 4.537025 6.699712 3.882834 1.094333 7.714028 3.430892 2.189883 4.235021 5.939656 7.700087 9.002985 5.448865 6.859656 6.660568 8.956032 10.091036 10.072533 5.499916 5.839562 4.980047 0.000000 6.657394 4.587490 5.369913 3.454241 5.882392 6.375190 3.957926 6.586106 7.733077 6.833438 2.177133 3.432029 8.201654 1.095122 2.181450 8.047248 8.912296 8.611792 9.296633 9.413968 10.165891 10.397561 9.993478 10.588336 10.905241 4.633142 7.641178 2.498083 4.353251 0.000000 7.893982 5.367440 4.556113 3.948332 6.381598 5.821977 3.471137 6.567122 6.867921 7.687981 3.440470 2.181997 8.916670 2.181402 1.094369 6.739764 8.225898 9.066115 10.165229 7.978298 9.269799 9.168774 10.405860 11.372002 11.483640 5.861316 7.611469 4.346266 2.530424 2.530263 0.000000 7.574606 5.505423 2.433808 4.980638 5.207816 2.688881 3.663272 4.111943 2.160407 6.597357 6.121525 3.927238 7.081287 6.275264 5.319612 1.093791 3.424553 6.766998 8.281845 2.187044 3.914260 3.449300 7.714027 9.061213 8.807706 6.528835 4.547934 7.099701 3.287612 7.330122 5.813192 0.000000 5.438429 4.935261 4.059777 5.576099 3.800740 2.803296 5.205740 2.644418 2.193120 4.344789 6.977240 6.416629 4.178036 7.917437 7.679698 3.445096 1.095110 4.122537 4.877341 3.916542 2.162713 3.432164 4.755422 5.409685 5.354555 5.667796 2.038443 7.475664 6.477822 8.973692 8.593071 4.337915 0.000000 3.945666 4.085429 4.863292 4.945466 2.923622 3.927981 5.205824 2.762037 4.568080 2.797366 6.014541 6.428988 2.186612 7.107812 7.287588 5.694542 4.596411 1.094713 3.447908 6.625862 5.717206 6.641466 2.174043 3.924899 3.439738 4.524908 2.297871 6.197123 6.882855 7.983568 8.268536 6.036140 4.110954 0.000000 2.597861 4.895499 7.040959 6.314353 4.064002 6.113105 7.155244 4.706289 6.816577 2.667488 7.125797 8.542920 2.170446 8.530867 9.167595 8.234938 6.374873 3.438467 1.094901 9.106979 7.470858 8.777057 3.920282 2.183979 3.445825 4.598448 4.352544 6.803823 9.242689 9.222875 10.261918 8.737806 5.351922 4.342971 0.000000 9.518296 7.767686 4.839426 7.421666 7.225542 4.696591 6.153360 5.938796 3.452419 8.439888 8.613714 6.396989 8.614848 8.774833 7.763551 2.171725 3.917816 8.153711 9.649158 1.095812 3.437834 2.181058 8.787440 10.177097 9.778369 8.776631 5.994561 9.567689 5.637002 9.819615 8.144587 2.522483 5.012338 7.549803 10.180257 0.000000 7.884659 7.337956 5.803905 7.800451 6.250785 4.735358 7.151079 5.001588 3.453504 6.786665 9.207732 8.140604 6.407745 9.984431 9.510400 3.916403 2.173990 6.107226 6.913957 3.439023 1.095691 2.178997 6.323322 7.090559 6.807077 8.118087 4.371904 9.813826 7.912989 11.069068 10.290041 5.009776 2.479641 6.091013 7.440731 4.346757 0.000000 9.644437 8.495596 6.114772 8.555865 7.630680 5.451037 7.538746 6.273845 3.948847 8.515629 9.898302 8.153930 8.346351 10.359075 9.566272 3.442599 3.443867 7.888315 9.092478 2.184966 2.181072 1.095806 8.210979 9.359006 8.940368 9.419933 5.929967 10.705728 7.604392 11.445411 10.127731 4.359051 4.334151 7.572583 9.649096 2.516470 2.513724 0.000000 5.740415 6.496613 7.097713 7.433964 5.248800 6.002414 7.630582 4.928710 6.171898 4.729861 8.497979 8.834143 3.446648 9.596579 9.746967 7.219703 5.726050 2.173234 3.920840 7.783568 6.430474 7.432612 1.095265 3.443058 2.179834 6.829128 4.079539 8.612750 9.179060 10.454050 10.699908 7.775428 5.160280 2.497671 5.015199 8.696769 6.443840 8.132011 0.000000 4.931156 7.050870 8.744913 8.423735 5.973275 7.621009 9.087101 6.238496 7.982713 4.669571 9.337114 10.488097 3.448064 10.712942 11.239653 9.356644 7.228833 3.926071 2.172793 9.979205 8.022698 9.384084 3.442588 1.095256 2.181620 6.896864 5.509932 9.080340 11.072174 11.449548 12.323055 10.023323 6.190537 5.020089 2.518098 11.056280 7.721013 10.085892 4.349005 0.000000 6.118781 7.669820 8.765050 8.867527 6.417545 7.574057 9.276226 6.321640 7.712523 5.425673 9.893612 10.605508 3.934019 11.153305 11.478696 8.923489 6.948696 3.442181 3.439354 9.398089 7.554838 8.780020 2.179691 2.182304 1.095625 7.766433 5.401979 9.817997 11.042619 11.965758 12.505580 9.614677 6.106096 4.342890 4.353413 10.399075 7.255557 9.389000 2.511505 2.514118 0.000000 C22H16N2O 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 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:22,25,20,21,23,24,15,14,16,17,18,19,12,11,8,9,13,7,4,6,5,10,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:41O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3s4;s5s6;s6;s1s5;s4;s7;s10;s11;s12s14;s9;s9;s13;s13;s16;s17;s20s21;s18;s19;s23s24;s2;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2332222 0.1742779 0.1055012 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= 16653 NPrTT= 86478 LenC2= 14069 LenP2D= 44038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.25D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.92730115559 -1031.03938924705 -0.112088091456 -1031.12703383334 -0.087644586295 -1030.41868413017 0.708349703172 -1031.21643228961 -0.797748159443 -1031.26545236277 -0.049020073160 -1031.27626409583 -0.010811733055 -1031.27849485097 -0.002230755141 -1031.27864425556 -0.000149404585 -1031.27867400039 -0.000029744836 -1031.27867852090 -0.000004520507 -1031.27865681270 0.000021708203 -1031.27867090144 -0.000014088745 -1031.27866686407 0.000004037372 -1031.27867111814 -0.000004254074 -1031.27867130548 -0.000000187336 -1031.27867131081 -0.000000005326 -1031.27867131120 -0.000000000394 -1031.27867131129 -0.000000000087 -1031.27867131133 -0.000000000044 -1031.27867131 20 1.026027900808e+03 -6.217328384412e+03 2.250235045076e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.68D+03 2.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 4.38D+02 3.55D+00. 123 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.55D+00 1.14D-01. 123 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D-03 1.84D-03. 105 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.03D-07 4.58D-05. 17 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.29D-11 4.82D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 4.47D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.326 -47.885 350.712 27.676 18.171 139.865 815.898 -98.615 759.663 101.149 86.633 277.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6919S 2018-04-12T22:22:45.000+02:00 -18.77169 -14.03390 -13.99305 -10.00510 -9.97426 -9.96090 -9.95988 -9.94321 -9.93653 -9.92833 -9.92765 -9.92504 -9.92455 -9.92411 -9.91802 -9.91654 -9.91363 -9.91269 -9.91035 -9.91027 -9.90918 -9.90711 -9.90653 -9.90580 -9.90208 -0.96725 -0.88567 -0.84639 -0.79688 -0.78469 -0.77231 -0.73079 -0.70764 -0.69892 -0.69347 -0.67729 -0.67192 -0.66257 -0.62567 -0.59113 -0.57195 -0.56361 -0.55467 -0.54976 -0.53529 -0.52162 -0.50695 -0.49344 -0.47150 -0.46014 -0.45401 -0.43760 -0.42291 -0.41672 -0.41598 -0.40495 -0.40179 -0.40080 -0.39223 -0.39100 -0.38547 -0.38200 -0.37430 -0.37229 -0.36799 -0.35183 -0.33993 -0.33501 -0.33030 -0.32711 -0.31902 -0.31830 -0.31009 -0.30541 -0.30439 -0.29961 -0.25596 -0.24810 -0.24583 -0.23744 -0.22849 -0.22729 -0.21355 -0.19926 -0.16539 -0.12974 -0.08652 -0.05623 -0.04988 -0.03801 -0.03451 -0.02448 0.00951 0.04617 0.07334 0.08449 0.08864 0.09177 0.09516 0.10606 0.11353 0.11764 0.12308 0.12667 0.13125 0.13468 0.13649 0.13868 0.14190 0.14409 0.14774 0.16025 0.17136 0.17259 0.18388 0.18551 0.18720 0.19621 0.20534 0.20656 0.21678 0.21849 0.22060 0.23254 0.23928 0.23974 0.24351 0.25246 0.26122 0.26403 0.26755 0.27253 0.27726 0.28401 0.28899 0.29025 0.29826 0.30354 0.30787 0.31233 0.32333 0.32693 0.32995 0.33529 0.33775 0.33882 0.34730 0.35081 0.35292 0.35432 0.36007 0.36397 0.36499 0.36626 0.37118 0.37249 0.37686 0.38613 0.38781 0.39085 0.39205 0.40259 0.40342 0.40385 0.40837 0.41251 0.41333 0.41801 0.41964 0.42466 0.43278 0.43575 0.44226 0.45403 0.45620 0.46435 0.46968 0.47723 0.48441 0.48664 0.49501 0.51327 0.51711 0.52300 0.53872 0.54963 0.57004 0.57285 0.58621 0.59314 0.59567 0.60094 0.60839 0.61747 0.62269 0.63045 0.63066 0.63381 0.65127 0.65343 0.66505 0.67860 0.68533 0.69175 0.70206 0.70708 0.73296 0.73435 0.75066 0.77895 0.81680 0.83091 0.84824 0.86646 0.88110 0.89951 0.90773 0.90945 0.91048 0.92830 0.93986 0.94582 0.95126 0.96161 0.97257 0.97601 0.99958 1.00330 1.00739 1.01489 1.02836 1.04408 1.05629 1.07514 1.09268 1.11020 1.13124 1.13634 1.14275 1.16077 1.17805 1.18636 1.20500 1.21805 1.24315 1.25495 1.28396 1.29644 1.31551 1.33597 1.41804 1.43131 1.47556 1.48669 1.49423 1.51038 1.68644 22.25133 22.33104 22.38898 22.46493 22.52128 22.53541 22.55027 22.55395 22.55807 22.58452 22.59486 22.62266 22.64852 22.66249 22.66527 22.66764 22.68492 22.71351 22.74100 22.75861 22.77208 22.78074 31.52074 31.57778 41.53455 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 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247153 -0.491342 -0.055848 0.347643 0.290063 0.030000 0.058993 -0.393615 0.312118 -0.010797 -0.417985 -0.343656 0.306082 -0.223624 -0.247443 -0.365913 -0.370194 -0.376718 -0.359162 -0.231525 -0.249768 -0.237080 -0.234774 -0.232847 -0.228807 0.338244 0.242760 0.231007 0.257698 0.231324 0.232761 0.273216 0.230300 0.277109 0.268000 0.227251 0.226744 0.229627 0.236048 0.235399 0.235865 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 21 22 23 24 25 O N N C C C C C C C C C C C C C C C C C C C C C C -0.247153 -0.153098 -0.055848 0.347643 0.290063 0.030000 0.058993 -0.150855 0.312118 -0.010797 -0.186978 -0.085958 0.306082 0.007700 -0.014681 -0.092697 -0.139894 -0.099610 -0.091162 -0.004273 -0.023024 -0.007453 0.001274 0.002552 0.007057 0.00000 -8.18454029e-01 4.01902924e-01 5.31254574e-01 4.00326112e+02 -4.78848488e+01 3.50712069e+02 2.76763506e+01 1.81713509e+01 1.39864549e+02 -4.8659 -0.0005 0.0002 0.0005 2.8904 4.5116 12.6344 33.6917 42.8337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6221 33.5569 42.8131 52.6467 67.1592 82.1278 90.0416 122.6976 149.1458 166.8770 211.7777 226.3742 234.0280 283.7503 301.0502 313.6341 343.0865 389.9473 402.7041 405.5723 411.5511 434.7698 460.6578 494.6305 510.1498 533.9609 551.7156 586.9686 599.5969 614.0303 615.5881 656.4360 661.4031 667.6594 696.2205 701.8794 714.0308 719.8823 723.7281 733.8734 759.9215 778.4304 794.4278 808.1620 829.5276 852.1667 854.2583 864.6856 867.1412 910.5516 933.1176 940.6244 943.4236 973.6671 973.7906 982.4271 987.4262 988.7365 989.1959 1001.7074 1004.4338 1020.5612 1029.4893 1047.0246 1053.5315 1082.9737 1086.3780 1095.7035 1135.2410 1168.6458 1170.5359 1175.8200 1188.9517 1191.7046 1192.3685 1237.5607 1253.7056 1265.3403 1294.2656 1314.0806 1320.3879 1359.7802 1381.0352 1383.3729 1390.8194 1425.8423 1432.6476 1434.7659 1456.5187 1477.4061 1480.6091 1487.3893 1522.6191 1551.9515 1581.1018 1582.2017 1588.8515 1601.8265 1606.8272 1611.6058 1622.7056 3117.4655 3124.5710 3131.5545 3133.2444 3140.8032 3142.4684 3145.8414 3151.7556 3157.1193 3159.7558 3160.9361 3171.1760 3171.4585 3174.7484 3192.0264 3433.6831 5.6161 3.7358 4.8244 5.0712 4.5901 5.6268 5.6456 4.8121 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