Gaussian 09 GINC-KIMIK2026 CBGUSER 000096515 EM64L-G09RevD.01 29-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 288.2403999999998 0 1 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16148.inp" -scrdir="/scratch/" chk=000096515.chk nprocshared=4 mem=7GB #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 000096515 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 32 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 19 19 19 20 20 20 21 21 21 12 16 17 18 15 18 20 14 16 34 17 18 21 15 16 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 19 32 33 15 17 35 36 37 38 39 40 41 42 43 1.8171 1.7892 1.2276 1.2364 1.3881 1.4173 1.4577 1.3655 1.3384 1.0122 1.4202 1.4417 1.4591 1.3691 1.2778 1.5303 1.5328 1.0971 1.0971 1.5306 1.0965 1.0968 1.5268 1.0976 1.0977 1.5285 1.0968 1.0968 1.0952 1.0954 1.5202 1.0962 1.0962 1.3682 1.4271 1.0948 1.0947 1.0945 1.0944 1.0929 1.0944 1.0924 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 15 15 18 14 14 16 17 17 18 15 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 19 19 32 5 5 15 4 4 7 1 1 5 2 2 6 3 3 4 13 13 13 35 35 36 4 4 4 38 38 39 6 6 6 41 41 42 1 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 18 20 20 16 34 34 18 21 21 16 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 19 32 33 32 33 33 15 17 17 7 14 14 5 7 7 6 14 14 4 6 6 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 101.3852 119.5156 119.8835 120.6009 104.5003 127.2543 128.2454 126.7393 117.5581 115.7026 101.8832 113.4238 109.1462 109.3327 109.16 108.8035 106.7592 111.2083 109.5939 109.3774 109.8266 109.5478 107.1986 113.012 108.6254 108.5278 109.784 109.693 107.0107 111.3178 109.6211 109.5395 109.6684 109.4637 107.1363 110.5925 109.0335 109.1036 109.928 109.9106 108.227 111.5006 109.8815 109.8416 109.0589 109.2355 107.2203 105.0537 130.3773 124.5689 126.4083 121.9005 111.6911 118.1001 125.0282 116.8716 125.3049 123.223 111.4721 122.3798 121.8167 115.8035 110.9922 111.0186 110.2658 108.3034 108.0807 108.0734 108.96 111.5583 108.9552 108.8244 109.6949 108.8308 112.4185 108.7313 108.7301 109.2732 109.2802 108.3217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 16 16 16 12 12 18 18 20 20 15 15 20 20 15 15 15 18 18 18 16 16 34 34 14 14 34 34 18 18 21 21 17 17 21 21 17 17 17 18 18 18 16 16 15 15 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 5 5 17 17 5 5 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 12 12 12 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 15 15 16 16 9 9 9 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 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 17 10 30 31 5 7 7 14 7 14 3 6 3 6 38 39 40 38 39 40 15 17 15 17 1 7 1 7 2 14 2 14 3 4 3 4 41 42 43 41 42 43 4 14 1 5 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 19 32 33 19 32 33 19 32 33 35 36 37 35 36 37 35 36 37 4 7 4 7 2 6 2 6 179.9997 59.0171 -58.9938 179.9598 -0.0006 179.9932 0.0198 -0.0169 -179.9903 179.9837 -0.0565 -0.0061 179.9536 -59.8345 179.9952 59.82 120.1553 -0.015 -120.1902 0.0099 179.9549 -179.9684 -0.0234 -179.9703 -0.0066 0.0078 179.9714 179.9707 -0.0324 -0.0759 179.9211 -179.9736 0.0664 0.0722 -179.8878 -0.0069 -121.1325 121.1269 179.9518 58.8261 -58.9144 -179.9689 0.0068 179.9609 0.0001 177.0618 -61.3167 55.9352 -60.9976 60.6239 177.8758 55.4437 177.0652 -65.683 178.8109 -59.1021 56.909 56.878 178.965 -65.0239 -59.2755 62.8115 178.8226 -178.4482 60.039 -57.2477 60.066 -61.4468 -178.7335 -57.4216 -178.9344 63.7789 -179.5311 -59.081 59.9427 59.0338 179.4839 -61.4924 -58.2861 62.164 -178.8123 178.6699 57.6284 -60.0928 -59.8448 179.1136 61.3925 57.4252 -63.6164 178.6625 60.1866 -60.3297 179.9245 -178.2931 61.1905 -58.5552 -61.4028 178.0808 58.335 179.9662 -0.0108 0.0171 -179.9599 0.0504 -179.9466 179.9859 -0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11284 LenP2D= 34564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.24D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00318 0.00333 0.00362 0.00379 0.00396 0.00496 0.00506 0.00909 0.00926 0.01170 0.01267 0.01379 0.01574 0.01638 0.01968 0.02085 0.02106 0.02162 0.02242 0.02569 0.02965 0.03471 0.03488 0.03531 0.03555 0.03681 0.04658 0.04787 0.04820 0.04825 0.04863 0.04885 0.05074 0.05547 0.05609 0.07551 0.07646 0.07789 0.07790 0.08067 0.08307 0.08424 0.08435 0.08436 0.10230 0.12022 0.12182 0.12270 0.12271 0.12277 0.13545 0.15473 0.15921 0.16000 0.16000 0.16000 0.16000 0.16003 0.16031 0.16047 0.16447 0.16891 0.21559 0.21907 0.21917 0.21937 0.22112 0.22189 0.24032 0.24302 0.24982 0.25000 0.25000 0.25000 0.25000 0.25029 0.25215 0.25400 0.27031 0.29156 0.29380 0.29440 0.29498 0.29757 0.30808 0.32214 0.33807 0.33941 0.33986 0.34006 0.34037 0.34040 0.34060 0.34069 0.34094 0.34111 0.34203 0.34210 0.34262 0.34269 0.34282 0.34296 0.34304 0.34308 0.34491 0.34690 0.34925 0.36532 0.37196 0.37363 0.40069 0.40902 0.42277 0.43693 0.45721 0.46922 0.47426 0.51362 0.54743 0.64005 0.85043 0.89914 RFO step: Lambda=-1.41977933D-06. 1 2 3 0.00210438 0.00000323 0.00000000 0.00000237 0.00000080 0.00000080 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D105 D106 D107 3.60480 3.39139 2.40043 2.38940 2.61797 2.68205 2.78769 2.65175 2.62131 1.92696 2.72765 2.68967 2.79911 2.62845 2.57508 2.92101 2.92727 2.09652 2.09650 2.92011 2.09735 2.09775 2.90073 2.09391 2.09336 2.92121 2.09801 2.09782 2.08077 2.08153 2.91731 2.09628 2.09604 2.64739 2.71184 2.09095 2.09077 2.08891 2.08435 2.07786 2.08426 2.07836 2.08288 2.08282 1.72863 2.08784 2.10741 2.08793 1.86791 2.18235 2.23292 2.21674 2.05251 2.01393 1.81642 1.96304 1.90861 1.90798 1.91264 1.90995 1.85869 1.97601 1.90806 1.90696 1.90782 1.90586 1.85525 1.94185 1.90465 1.90858 1.92077 1.91898 1.86743 1.97436 1.91062 1.90867 1.90622 1.90581 1.85430 1.89876 1.86337 1.86226 1.96749 1.96517 1.90106 1.97153 1.90459 1.90547 1.91159 1.91281 1.85414 1.83178 2.28331 2.16809 2.21029 2.12100 1.95190 2.13222 2.19419 1.95677 2.13857 2.20889 1.93572 2.12794 2.11826 2.03697 1.93808 1.93668 1.94621 1.87784 1.88091 1.88131 1.92140 1.87637 1.92166 1.92324 1.89794 1.92336 1.87116 1.92125 1.92140 1.93025 1.93033 1.88975 3.12172 0.99383 -1.03700 3.08023 -0.06539 3.14074 -0.00151 -0.00254 3.13839 -3.13748 -0.00204 0.00578 3.14123 -1.04664 3.14126 1.04568 2.09326 -0.00202 -2.09760 0.00186 3.13938 -3.13637 0.00116 3.13617 -0.00189 -0.00892 3.13620 3.14056 -0.00332 -0.00015 3.13916 3.14021 0.00473 -0.00225 -3.13773 -0.00024 -2.10078 2.10047 -3.14106 1.04160 -1.04034 3.14117 0.00018 -3.13685 0.00106 3.11304 -1.03873 0.98493 -1.04096 1.09046 3.11412 0.98772 3.11913 -1.14039 3.12858 -1.03184 1.00543 1.00168 3.12444 -1.12148 -1.03040 1.09236 3.12963 3.13662 1.00651 -1.01841 1.00507 -1.12503 3.13323 -1.01785 3.13524 1.11031 3.10793 -1.11195 1.04741 0.99459 3.05790 -1.06592 -1.05816 1.00514 -3.11868 3.12934 0.99864 -1.02095 -1.02129 3.13120 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0.00005 0.00008 0.00001 -0.00001 0.00025 -0.00011 -0.00008 -0.00007 0.00009 -0.00022 0.00005 0.00009 -0.00003 0.00002 -0.00029 0.00002 0.00012 0.00004 0.00001 0.00010 -0.00139 -0.00127 -0.00152 -0.00120 -0.00139 -0.00037 -0.00059 -0.00042 -0.00064 -0.00303 0.00146 -0.00298 0.00151 0.00016 0.00013 0.00021 0.00011 0.00008 0.00016 -0.00032 0.00022 -0.00059 -0.00005 0.00022 0.00038 0.00049 0.00065 0.00001 0.00112 -0.00012 0.00099 0.00262 -0.00184 0.00275 -0.00171 -0.00002 0.00009 -0.00012 -0.00014 -0.00003 -0.00024 -0.00017 0.00004 -0.00009 -0.00026 -0.00071 -0.00063 -0.00078 -0.00072 -0.00064 -0.00079 -0.00071 -0.00063 -0.00078 -0.00024 -0.00040 -0.00007 -0.00026 -0.00041 -0.00008 -0.00020 -0.00036 -0.00003 -0.00085 -0.00093 -0.00078 -0.00089 -0.00098 -0.00082 -0.00079 -0.00087 -0.00072 0.00000 0.00006 0.00005 0.00005 0.00011 0.00009 -0.00008 -0.00002 -0.00004 -0.00046 -0.00060 -0.00030 -0.00032 -0.00047 -0.00017 -0.00054 -0.00068 -0.00038 -0.00024 -0.00010 -0.00017 -0.00016 -0.00002 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0.00008 -0.00035 0.00018 0.00005 0.00002 0.00007 0.00043 -0.00001 -0.00029 0.00008 -0.00028 0.00048 0.00007 0.00010 -0.00020 -0.00020 -0.00023 0.00058 0.00038 0.00074 0.00000 -0.00061 -0.00056 -0.00057 -0.00070 -0.00071 -0.00199 0.00093 -0.00185 0.00107 -0.00053 -0.00048 -0.00039 -0.00066 -0.00061 -0.00052 0.00012 -0.00035 0.00131 0.00084 -0.00050 0.00004 -0.00174 -0.00120 0.00041 0.00066 0.00038 0.00063 0.00186 -0.00104 0.00189 -0.00101 0.00041 0.00033 0.00051 0.00039 0.00030 0.00049 0.00024 0.00025 0.00038 -0.00017 0.00174 0.00157 0.00188 0.00182 0.00165 0.00196 0.00181 0.00163 0.00194 0.00030 0.00066 -0.00007 0.00030 0.00066 -0.00007 0.00021 0.00057 -0.00016 0.00165 0.00185 0.00148 0.00178 0.00198 0.00161 0.00147 0.00167 0.00131 -0.00136 -0.00175 -0.00113 -0.00143 -0.00182 -0.00120 -0.00117 -0.00156 -0.00094 0.00118 0.00144 0.00089 0.00093 0.00118 0.00064 0.00132 0.00157 0.00102 0.00071 0.00041 0.00056 0.00056 0.00026 0.00041 0.00087 0.00057 0.00073 -0.00022 -0.00023 0.00021 0.00020 0.00060 0.00033 0.00005 -0.00021 0.00062 0.00022 -0.00041 -0.00027 0.00010 0.00020 -0.00026 0.00001 -0.00066 0.00001 0.00008 0.00005 -0.00029 -0.00011 -0.00019 0.00003 0.00006 0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00023 0.00006 0.00005 0.00008 -0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00012 0.00015 0.00001 0.00001 0.00004 0.00003 0.00006 0.00002 0.00003 0.00005 0.00005 0.00010 0.00007 -0.00009 0.00001 0.00011 -0.00002 -0.00010 0.00009 0.00001 -0.00010 -0.00005 -0.00014 0.00002 0.00003 0.00011 0.00001 -0.00003 -0.00013 0.00001 -0.00005 -0.00001 0.00004 0.00015 0.00030 -0.00020 -0.00010 0.00012 0.00005 -0.00019 -0.00010 -0.00003 0.00003 -0.00002 -0.00004 0.00018 -0.00027 -0.00029 -0.00020 0.00034 0.00026 0.00010 -0.00007 0.00002 0.00002 -0.00006 -0.00008 0.00019 -0.00018 -0.00011 0.00029 0.00028 -0.00024 -0.00004 -0.00009 -0.00007 0.00016 0.00017 0.00003 -0.00020 -0.00006 0.00008 -0.00001 0.00003 0.00007 -0.00009 0.00007 -0.00003 -0.00005 0.00017 0.00021 0.00004 -0.00021 0.00005 -0.00026 0.00018 0.00009 0.00021 -0.00016 -0.00019 -0.00013 -0.00081 -0.00090 -0.00078 -0.00120 -0.00199 -0.00093 -0.00116 -0.00111 -0.00135 -0.00501 0.00239 -0.00483 0.00257 -0.00037 -0.00034 -0.00018 -0.00055 -0.00053 -0.00036 -0.00021 -0.00013 0.00072 0.00079 -0.00028 0.00041 -0.00124 -0.00055 0.00042 0.00179 0.00026 0.00163 0.00448 -0.00288 0.00464 -0.00272 0.00039 0.00042 0.00039 0.00024 0.00027 0.00025 0.00008 0.00029 0.00030 -0.00043 0.00103 0.00094 0.00110 0.00109 0.00100 0.00116 0.00109 0.00100 0.00116 0.00006 0.00026 -0.00014 0.00004 0.00025 -0.00016 0.00001 0.00021 -0.00019 0.00080 0.00092 0.00070 0.00088 0.00100 0.00078 0.00069 0.00080 0.00059 -0.00136 -0.00169 -0.00109 -0.00139 -0.00171 -0.00111 -0.00125 -0.00158 -0.00098 0.00073 0.00084 0.00059 0.00060 0.00072 0.00047 0.00078 0.00090 0.00065 0.00047 0.00031 0.00040 0.00040 0.00024 0.00033 0.00056 0.00040 0.00048 0.00015 -0.00005 0.00008 -0.00012 0.00104 -0.00040 0.00112 -0.00031 3.60542 3.39161 2.40002 2.38913 2.61806 2.68224 2.78743 2.65176 2.62065 1.92697 2.72773 2.68972 2.79882 2.62835 2.57489 2.92104 2.92733 2.09655 2.09650 2.92014 2.09732 2.09773 2.90049 2.09397 2.09341 2.92129 2.09798 2.09778 2.08075 2.08154 2.91732 2.09624 2.09602 2.64750 2.71199 2.09095 2.09077 2.08895 2.08438 2.07792 2.08428 2.07839 2.08293 2.08287 1.72873 2.08792 2.10732 2.08795 1.86803 2.18233 2.23282 2.21683 2.05252 2.01383 1.81636 1.96290 1.90864 1.90801 1.91275 1.90996 1.85866 1.97589 1.90806 1.90691 1.90781 1.90590 1.85540 1.94215 1.90445 1.90848 1.92089 1.91903 1.86724 1.97426 1.91059 1.90870 1.90620 1.90577 1.85447 1.89849 1.86308 1.86206 1.96783 1.96542 1.90116 1.97146 1.90461 1.90549 1.91152 1.91273 1.85434 1.83160 2.28320 2.16838 2.21057 2.12075 1.95186 2.13213 2.19412 1.95693 2.13874 2.20892 1.93553 2.12788 2.11835 2.03696 1.93811 1.93675 1.94612 1.87791 1.88088 1.88126 1.92157 1.87658 1.92170 1.92303 1.89799 1.92310 1.87134 1.92134 1.92161 1.93010 1.93014 1.88962 3.12091 0.99293 -1.03778 3.07903 -0.06739 3.13981 -0.00268 -0.00366 3.13704 3.14069 0.00035 0.00096 -3.13938 -1.04701 3.14092 1.04551 2.09271 -0.00255 -2.09796 0.00165 3.13925 -3.13565 0.00196 3.13589 -0.00148 -0.01017 3.13565 3.14098 -0.00153 0.00011 3.14078 -3.13850 0.00185 0.00239 -3.14045 0.00014 -2.10036 2.10086 -3.14081 1.04187 -1.04009 3.14124 0.00047 -3.13656 0.00063 3.11407 -1.03779 0.98603 -1.03986 1.09146 3.11528 0.98881 3.12014 -1.13923 3.12864 -1.03158 1.00529 1.00172 3.12468 -1.12163 -1.03040 1.09257 3.12944 3.13742 1.00743 -1.01771 1.00595 -1.12404 3.13401 -1.01716 3.13604 1.11090 3.10657 -1.11364 1.04633 0.99321 3.05619 -1.06704 -1.05942 1.00356 -3.11966 3.13006 0.99948 -1.02036 -1.02068 3.13191 1.11208 1.00036 -1.13023 3.13312 1.04618 -1.04169 -3.13912 -3.11030 1.08502 -1.01242 -1.08251 3.11280 1.01537 3.14102 -0.00134 0.00308 -3.13929 0.00275 -3.13788 3.13968 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000042 0.007827 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344114e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 19 19 19 20 20 20 21 21 21 12 16 17 18 15 18 20 14 16 34 17 18 21 15 16 9 10 22 23 11 24 25 12 26 27 13 28 29 30 31 19 32 33 15 17 35 36 37 38 39 40 41 42 43 1.9076 1.7946 1.2703 1.2644 1.3854 1.4193 1.4752 1.4032 1.3871 1.0197 1.4434 1.4233 1.4812 1.3909 1.3627 1.5457 1.549 1.1094 1.1094 1.5453 1.1099 1.1101 1.535 1.108 1.1078 1.5458 1.1102 1.1101 1.1011 1.1015 1.5438 1.1093 1.1092 1.4009 1.435 1.1065 1.1064 1.1054 1.103 1.0996 1.1029 1.0998 1.1022 1.1022 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 15 15 18 14 14 16 17 17 18 15 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 19 19 32 5 5 15 4 4 7 1 1 5 2 2 6 3 3 4 13 13 13 35 35 36 4 4 4 38 38 39 6 6 6 41 41 42 1 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 18 20 20 16 34 34 18 21 21 16 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 19 32 33 32 33 33 15 17 17 7 14 14 5 7 7 6 14 14 4 6 6 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 99.0434 119.6245 120.7456 119.6298 107.0235 125.0392 127.937 127.0099 117.6004 115.3898 104.073 112.4739 109.3555 109.3192 109.5861 109.4319 106.495 113.2172 109.3235 109.2605 109.3098 109.1978 106.2979 111.2599 109.1282 109.3537 110.0522 109.9494 106.996 113.1225 109.4704 109.3586 109.2186 109.1951 106.2434 108.7912 106.7632 106.6998 112.7289 112.5957 108.9229 112.9603 109.1252 109.1754 109.5258 109.5957 106.2345 104.9534 130.8238 124.2224 126.6405 121.5241 111.8354 122.1674 125.7176 112.1146 122.5309 126.5602 110.9087 121.9217 121.3675 116.7098 111.0437 110.9639 111.5097 107.5921 107.7682 107.7913 110.0882 107.508 110.1029 110.1933 108.744 110.2004 107.2096 110.0794 110.0882 110.5954 110.5999 108.2745 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D105 D106 16 16 16 12 12 18 18 20 20 15 15 20 20 15 15 15 18 18 18 16 16 34 34 14 14 34 34 18 18 21 21 17 17 21 21 17 17 17 18 18 18 16 16 15 15 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 5 5 17 17 5 5 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 12 12 12 16 16 15 15 15 15 18 18 18 18 20 20 20 20 20 20 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 15 15 16 16 9 9 9 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 19 19 19 19 19 19 19 19 19 15 15 15 15 17 17 17 10 30 31 5 7 7 14 7 14 3 6 3 6 38 39 40 38 39 40 15 17 15 17 1 7 1 7 2 14 2 14 3 4 3 4 41 42 43 41 42 43 4 14 1 5 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 19 32 33 19 32 33 19 32 33 35 36 37 35 36 37 35 36 37 4 7 4 7 2 6 2 178.8616 56.942 -59.4155 176.4842 -3.7467 179.9512 -0.0867 -0.1456 179.8165 180.2357 -0.1166 0.3314 -180.0209 -59.9682 179.9809 59.9131 119.935 -0.1159 -120.1837 0.1063 179.8734 -179.7006 0.0665 179.6893 -0.1083 -0.5112 179.6912 179.9408 -0.1901 -0.0086 179.8605 -180.0792 0.271 -0.1288 -179.7786 -0.014 -120.3656 120.3482 -179.9692 59.6791 -59.6071 179.9756 0.0105 -179.7283 0.0607 178.3638 -59.5151 56.4322 -59.6425 62.4786 178.4258 56.5921 178.7132 -65.3396 179.2547 -59.1202 57.607 57.3918 179.017 -64.2559 -59.0377 62.5874 179.3146 179.7149 57.669 -58.3504 57.5861 -64.4597 179.5208 -58.3184 179.6358 63.6163 178.0713 -63.7099 60.0124 56.9859 175.2047 -61.073 -60.6284 57.5904 -178.6873 179.2979 57.2176 -58.4962 -58.5154 179.4043 63.6905 57.2717 -64.8087 179.4775 59.9147 -59.7024 -179.8813 -178.2301 62.1528 -58.0261 -62.0552 178.3277 58.1487 179.9587 -0.0741 0.1718 -179.861 0.0981 -179.7645 179.826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 0 288.2403999999998 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.656050 0.000000 7.379744 4.695566 0.000000 5.123548 4.138824 2.326891 0.000000 2.692257 2.984304 5.377296 3.502790 0.000000 6.170103 2.353570 2.342355 2.422009 3.687330 0.000000 2.731007 4.598510 4.778560 2.461175 2.229372 4.088644 0.000000 4.162841 9.564724 9.839888 7.568576 6.608658 9.444318 5.356538 0.000000 5.310466 10.883797 11.365501 9.086036 7.902523 10.906247 6.829391 1.530346 0.000000 2.754056 8.336133 9.216143 6.892329 5.352142 8.497310 4.496410 1.532760 2.560516 0.000000 6.644019 12.089393 12.100082 9.896814 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2.179953 2.804688 1.108047 4.236697 2.179531 5.265224 6.702843 6.333377 4.491090 8.096965 8.711111 6.662233 7.495363 10.378443 3.097328 2.527052 3.151446 2.558820 0.000000 2.981412 8.763885 9.709464 7.374524 5.677969 8.922409 4.958718 2.182662 2.796108 1.107758 4.249410 2.177998 5.267361 6.708973 6.301837 4.494206 8.111893 8.672531 6.680275 7.408497 10.376271 2.543837 3.097752 2.577067 3.095364 1.781144 0.000000 6.971497 12.392428 11.881059 9.750472 9.387528 11.881621 7.818045 2.810182 2.182675 4.260641 1.110218 5.249283 2.179925 10.052369 9.152439 8.016092 11.471243 11.168663 2.807271 9.105471 13.350323 2.597709 3.114709 2.540934 3.096657 4.783744 4.464162 0.000000 6.939342 12.357007 11.943414 9.806362 9.358121 11.894915 7.851806 2.813718 2.181152 4.245107 1.110117 5.245849 2.179545 10.046332 9.181406 8.007591 11.458857 11.213519 2.797083 9.203262 13.358649 3.160514 2.574891 3.096379 2.531923 4.415294 4.781285 1.776073 0.000000 2.462290 7.205697 7.305970 5.001847 4.271188 6.837263 2.772374 2.859684 4.288722 2.207876 5.339149 1.101098 6.734967 4.888526 4.124435 2.915548 6.303657 6.362047 7.880126 4.893573 8.311697 2.632942 3.202927 4.463807 4.811630 3.114309 2.539717 5.230522 5.535249 0.000000 2.461653 7.186446 7.368401 5.075259 4.260997 6.861070 2.855290 2.828538 4.274562 2.206539 5.298204 1.101496 6.708654 4.901480 4.179768 2.938103 6.306133 6.415611 7.833631 5.004977 8.327254 3.138000 2.608826 4.808535 4.471476 2.561354 3.113437 5.471748 5.183645 1.792305 0.000000 7.981957 13.766602 14.000593 11.754186 10.674850 13.658804 9.555358 4.245043 2.799269 5.252760 2.178032 6.643396 1.109302 11.593001 10.935555 9.404203 13.020093 13.149972 2.181407 11.336314 15.134605 4.787403 4.442574 3.115373 2.571288 5.129890 5.420229 3.093427 2.536638 7.072567 6.831845 0.000000 8.020984 13.807704 13.951250 11.712426 10.710353 13.653845 9.534436 4.249535 2.810043 5.275739 2.178591 6.654603 1.109177 11.606438 10.917769 9.420496 13.039182 13.116765 2.182216 11.259850 15.133833 4.440953 4.779497 2.578709 3.139961 5.461587 5.155485 2.530105 3.093476 6.844185 7.059458 1.774485 0.000000 3.054373 3.039939 6.228660 4.494684 1.019705 4.290671 3.264500 7.217762 8.424857 5.854021 9.773794 4.722177 11.002055 2.156840 3.211289 2.168678 2.937579 4.967403 12.334939 5.694372 5.429676 7.423794 7.378716 8.510428 8.444184 5.904129 5.966597 9.941651 9.887181 4.941835 4.904973 11.008292 11.068182 0.000000 9.506099 15.004938 14.361068 12.292083 11.987616 14.469143 10.421964 5.319479 4.287219 6.727964 2.844511 7.830099 2.198697 12.664810 11.747342 10.619845 14.083264 13.708789 1.106481 11.553107 15.932498 5.221091 5.480422 4.481259 4.813848 7.063154 6.860631 2.623498 3.158781 7.853685 7.997617 3.108459 2.548986 12.513721 0.000000 9.469873 14.963605 14.406127 12.328915 11.952477 14.470578 10.437997 5.312884 4.277482 6.706860 2.841587 7.817381 2.197613 12.649155 11.760730 10.602086 14.062198 13.737535 1.106385 11.624985 15.929954 5.517686 5.184255 4.809814 4.458999 6.805387 7.060159 3.171115 2.609365 8.051622 7.792981 2.547392 3.108226 12.457249 1.785606 0.000000 10.151133 15.852985 15.591441 13.442131 12.776949 15.519444 11.415804 6.095681 4.777097 7.348426 3.538996 8.631673 2.203760 13.582638 12.778482 11.447512 15.014549 14.859940 1.105405 12.817013 16.995438 6.277630 6.253795 4.934963 4.931836 7.440504 7.452746 3.822655 3.814194 8.842759 8.804697 2.528572 2.530362 13.199281 1.786821 1.787005 0.000000 5.583968 6.143271 3.581309 2.123788 4.853748 4.409154 2.957451 6.750428 8.264395 6.484445 8.879226 5.083330 10.402535 4.120818 2.796665 4.268027 4.892696 3.225237 11.196220 1.102991 5.622114 6.231028 6.607750 8.587616 8.866282 7.228669 6.906834 8.491459 8.782264 4.373321 4.845811 10.884308 10.653834 5.856683 10.938144 11.161070 12.267543 0.000000 6.844752 6.098686 2.304784 2.088333 5.588556 3.930731 4.041188 8.222050 9.754876 7.956338 10.318491 6.504884 11.860893 4.519654 3.366834 5.315135 4.860295 2.514476 12.591813 1.099555 4.843374 7.795606 7.915903 10.180656 10.275911 8.575414 8.486140 9.979415 10.086344 5.959876 6.066001 12.292017 12.206347 6.558645 12.361816 12.443874 13.680950 1.806350 0.000000 5.584595 6.144881 3.580798 2.123935 4.854098 4.410162 2.955190 6.683541 8.216480 6.455314 8.797201 5.040708 10.339153 4.122453 2.796504 4.267167 4.894537 3.226849 11.104868 1.102942 5.622177 6.391135 6.272886 8.741218 8.658138 6.993776 7.121568 8.572750 8.497774 4.664515 4.438866 10.693100 10.754851 5.856173 10.974244 10.910242 12.188511 1.793018 1.806387 0.000000 7.807055 2.272641 3.806581 4.508447 5.037557 2.089884 6.023192 11.348203 12.793146 10.319152 13.888391 8.864844 15.310372 3.901106 4.698988 6.138343 2.485890 3.361588 16.436131 5.832921 1.099820 11.271635 11.269118 13.008723 12.990279 10.569147 10.585953 13.835081 13.823268 8.699520 8.698140 15.469937 15.488140 5.210857 16.438740 16.418184 17.426651 6.454020 5.836537 6.454210 0.000000 8.281329 3.581231 2.695583 4.067694 5.686718 2.128364 6.072914 11.366242 12.870235 10.527452 13.817741 9.016337 15.298249 4.370043 4.702231 6.522654 3.231003 2.735238 16.303707 5.121469 1.102214 11.251684 11.136000 13.211832 13.102779 10.809231 10.945445 13.728257 13.630329 8.823528 8.662328 15.490962 15.582959 6.105497 16.275402 16.183515 17.337074 5.937648 4.869516 5.661184 1.810340 0.000000 8.284012 3.580994 2.696319 4.069616 5.689479 2.128452 6.076744 11.408360 12.903637 10.548244 13.872641 9.043049 15.343795 4.371411 4.704950 6.526219 3.230967 2.734833 16.368502 5.123007 1.102183 11.164546 11.329999 13.114025 13.243677 10.965141 10.810512 13.680450 13.811463 8.676471 8.879728 15.625945 15.516526 6.109069 16.253744 16.355627 17.395241 5.663170 4.870361 5.938960 1.810363 1.786493 0.000000 0.7230973 0.0745721 0.0678875 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 11198 LenP2D= 34234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.42D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1312.41188934627 -1312.11762687102 0.294262475255 -1312.77027293708 -0.652646066062 -1312.87234401166 -0.102071074578 -1312.94934496293 -0.077000951277 -1312.96363415529 -0.014289192359 -1312.96519184467 -0.001557689380 -1312.96534941261 -0.000157567939 -1312.96537693636 -0.000027523750 -1312.96517155663 0.000205379736 -1312.96516764152 0.000003915104 -1312.96517238223 -0.000004740704 -1312.96517231185 0.000000070376 -1312.96517244190 -0.000000130052 -1312.96517244609 -0.000000004191 -1312.96517244636 -0.000000000265 -1312.96517244638 -0.000000000018 -1312.96517244636 0.000000000023 -1312.96517245 18 1.309049762068e+03 -6.544873644209e+03 2.189488503893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81682800e+00 -2.76847099e-02 7.61755416e-03 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 16 8 8 7 7 7 7 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 1 1 1 1 1 1 0.004158587 0.026620642 -0.000218677 0.035842408 0.051176492 -0.000449673 0.020276520 -0.026967040 0.000095781 0.010128609 0.006300431 -0.000020923 0.015017048 0.028791166 -0.000194175 -0.005830109 -0.004447331 0.000024459 0.002348128 -0.072739082 0.000427864 0.005677685 0.001352078 0.000197928 0.006321906 -0.005973372 -0.000969725 -0.001264855 0.005992131 0.000696180 -0.001751463 0.010391632 0.000381649 -0.014491763 -0.021317785 0.000019692 0.000854283 -0.005244423 0.000053751 0.034016149 -0.003539183 -0.000096937 0.017810781 -0.041023528 0.000169956 -0.077629634 0.072820036 -0.000233036 -0.030617271 -0.035238074 0.000347938 -0.017476715 0.030166306 -0.000186224 -0.006761274 0.000025680 0.000068145 -0.004258812 -0.003640343 0.000046704 0.009199846 -0.009879578 0.000079455 0.001117213 -0.005489330 0.005901276 0.000309305 -0.005560877 -0.006038330 -0.001762824 0.004761006 0.006051252 -0.001883915 0.005317344 -0.005660378 -0.000793676 0.004960451 -0.005122322 -0.000629487 0.005284193 0.005078404 0.000982425 -0.005374172 0.005697186 0.001375007 -0.004766264 -0.006068924 0.002874308 -0.003319323 0.003447538 0.002974251 -0.003317884 -0.003346272 0.000200999 0.006092626 -0.005287845 -0.000373172 0.005497548 0.005852911 0.002036206 0.005022117 -0.000026730 0.000100525 -0.005338951 0.005053549 0.000553516 -0.004582320 -0.005584744 -0.008139937 -0.000192391 -0.000179425 -0.005753912 -0.001868460 0.003300881 0.007302446 0.000944852 -0.000034289 -0.005770248 -0.001906092 -0.003237285 -0.005989150 0.006513705 0.000002074 0.004828167 -0.003187651 -0.003523565 0.004871896 -0.003116983 0.003484909 0.077629634 0.015902690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.99137931682 -1312.99142377025 -0.000044453427 -1312.99142133202 0.000002438230 -1312.99142428776 -0.000002955740 -1312.99142435177 -0.000000064007 -1312.99142438635 -0.000000034584 -1312.99142438796 -0.000000001607 -1312.99142438821 -0.000000000253 -1312.99142438820 0.000000000011 -1312.99142439 9 1.307553750419e+03 -6.493147052059e+03 2.164588324382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 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 -88.116779 -18.745464 -18.744228 -14.079583 -14.068870 -14.058783 -14.017184 -10.041157 -10.019619 -10.011563 -9.990057 -9.957865 -9.942986 -9.934507 -9.921931 -9.914030 -9.904866 -9.897561 -9.893377 -9.893255 -9.883431 -7.718178 -5.741718 -5.735993 -5.727413 -0.986922 -0.967501 -0.951068 -0.895598 -0.858388 -0.828780 -0.767206 -0.739984 -0.721477 -0.700284 -0.671920 -0.658490 -0.647996 -0.612587 -0.602660 -0.583532 -0.577255 -0.552761 -0.531363 -0.524012 -0.517551 -0.499777 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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|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|42 H 1S|2S|43 H 1S|2S 0.74105 1.22733 0.97811 1.00703 1.08683 0.83612 1.78789 1.79642 1.81100 0.21208 0.21111 0.20905 0.57054 0.67538 0.85890 0.27497 0.55063 0.92023 1.13253 0.85917 0.97269 0.86558 1.23370 1.08833 1.05143 0.38572 0.28629 0.39372 1.13251 0.85919 0.97188 0.85984 1.22101 1.09312 1.06849 0.37462 0.28455 0.40400 1.15913 0.83109 0.82153 0.70601 0.96122 0.97271 1.16897 0.05063 0.07844 0.41531 1.15913 0.83110 0.82919 0.73860 0.96290 1.01168 1.14778 0.06741 0.18619 0.43692 1.15926 0.83100 0.82728 0.71807 0.96849 0.95272 1.14349 0.13004 0.04839 0.43999 1.15975 0.83030 0.88033 0.76893 0.99764 1.00107 0.92729 0.09085 0.06193 0.32159 1.17431 0.81422 0.72401 0.62240 0.85829 0.87200 0.92052 0.06086 0.12688 0.19961 1.17431 0.81422 0.72402 0.61978 0.85475 0.88040 0.91690 0.05165 0.13401 0.19626 1.17428 0.81422 0.72110 0.63093 0.84009 0.89077 0.93197 0.02792 0.14502 0.17705 1.17432 0.81424 0.72484 0.61322 0.86040 0.87485 0.91486 0.04599 0.13303 0.19699 1.17439 0.81411 0.72563 0.78416 0.83574 0.81532 0.96970 0.08238 0.12252 0.33091 1.17431 0.81428 0.72446 0.60756 0.85372 0.87877 0.91684 0.06328 0.12613 0.19592 1.17413 0.81409 0.74609 0.31627 0.89287 0.84045 0.92479 -0.05592 0.00162 0.23992 1.17425 0.81404 0.76545 0.30207 0.87448 0.88333 0.84746 -0.01231 0.03563 0.20973 1.17438 0.81418 0.77097 0.47991 0.85129 0.86253 0.84056 -0.01682 0.15723 0.23417 1.17447 0.81398 0.78372 0.21833 0.90236 0.83236 0.77585 0.12857 0.06575 0.17008 1.17443 0.81439 0.78608 0.15892 0.84294 0.85874 0.80261 0.10626 0.07741 0.16575 1.17426 0.81436 0.72489 0.68480 0.89731 0.88602 0.91618 0.19201 0.17406 0.23086 1.17423 0.81436 0.73559 0.70847 0.93144 0.80027 0.96364 0.15424 0.12034 0.21225 1.17424 0.81434 0.73568 0.70182 0.73230 0.99556 0.96437 0.06792 0.19191 0.22031 0.51307 0.28931 0.51310 0.29022 0.51336 0.29424 0.51329 0.29604 0.51185 0.27383 0.51188 0.27212 0.51332 0.29727 0.51335 0.29799 0.50854 0.20308 0.50910 0.20638 0.51404 0.29062 0.51408 0.28989 0.48154 0.17631 0.51084 0.27884 0.51087 0.27894 0.51127 0.27144 0.50943 0.24603 0.50296 0.22320 0.50944 0.24610 0.50397 0.22760 0.50854 0.24170 0.50856 0.24157 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 42 43 S O O N N N N 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 H H H H H H 0.245311 -0.269154 -0.269223 -0.165019 -0.370903 -0.218719 -0.039668 -0.373117 -0.366318 -0.353349 -0.352730 -0.654857 -0.355276 0.105704 0.105869 -0.168400 0.134540 0.212472 -0.694741 -0.614828 -0.598444 0.197622 0.196680 0.192399 0.190664 0.214325 0.216005 0.189403 0.188667 0.288379 0.284515 0.195334 0.196033 0.342143 0.210322 0.210182 0.217294 0.244540 0.273837 0.244459 0.268427 0.249754 0.249865 0.00000 -2.19238643e+00 6.52753134e-02 5.08668645e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5725 0.1659 0.0129 5.5750 -144.5829 -140.5207 -133.2710 0.8225 0.2099 -0.0417 -5.1247 -1.0625 6.1872 0.8225 0.2099 -0.0417 -6.3640 -23.4750 -2.4427 -18.1454 -1.2301 0.7214 39.2163 -17.2256 0.1523 3.1117 -18415.3583 -1867.3154 -198.7922 -116.5338 -11.8409 42.1029 1.3717 -0.7262 6.3511 -3855.8634 -3053.1947 -344.8159 10.3441 2.3522 -12.8582 0 -1312.9914244 9.45E-9 1.051E-4 -3.8101133,-0.7899499,4.6000632,0.6115452,0.1560781,-0.0309875 C01 [X(C14H22N4O2S1)] -2.1923864 0.0652753 0.0050867 @ -0.000100333 0.000108924 0.000021121 -0.000077330 -0.000169319 0.000062246 -0.000066940 0.000155692 0.000322874 0.000002906 -0.000063354 0.000174666 -0.000174812 0.000096940 0.000135356 0.000076823 0.000113732 0.000218110 -0.000087165 0.000171098 0.000017925 0.000023797 0.000007559 -0.000002118 0.000010349 0.000060995 0.000008500 0.000046697 -0.000045104 0.000010587 0.000012484 -0.000049930 -0.000011313 0.000005731 0.000029056 -0.000013791 -0.000013021 0.000051064 -0.000000655 0.000060208 -0.000096060 0.000047284 -0.000041519 -0.000109039 0.000024594 0.000178939 -0.000219121 -0.000079703 0.000199164 0.000264866 -0.000134678 0.000051268 -0.000278958 -0.000779616 -0.000003505 -0.000032874 -0.000007110 0.000040881 0.000159287 0.000023836 -0.000176396 -0.000043821 0.000026483 -0.000003257 -0.000032723 0.000010233 0.000002472 -0.000007190 -0.000020920 0.000002549 -0.000008316 0.000020257 -0.000005796 0.000004438 -0.000008306 -0.000002828 0.000035727 -0.000010702 -0.000013812 0.000025417 0.000032433 -0.000007464 0.000001254 0.000012841 0.000002039 0.000010902 -0.000017004 0.000001006 -0.000035046 0.000013067 0.000000442 -0.000026757 -0.000005892 0.000000915 0.000001463 -0.000013379 0.000002510 -0.000006551 0.000017557 0.000009731 0.000017539 -0.000028402 -0.000005166 -0.000013748 0.000007764 0.000000434 -0.000001446 -0.000023783 -0.000034478 0.000009050 -0.000007709 -0.000022115 -0.000042682 0.000008954 0.000004087 -0.000037280 -0.000029722 -0.000007363 -0.000022191 -0.000023323 0.000025716 0.000028866 0.000014941 0.000026470 -0.000004221 -0.000016624 0.000055682 -0.000008138 0.000003119 288.2403999999998 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096515 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2403999999998 0 1 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1585.inp" -scrdir="/scratch/" chk=000096515-Freq.chk nprocshared=4 mem=7GB #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 000096515 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 32 16 16 14 14 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 2 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 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 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| 0.000782 0.000105 0.063516 0.018798 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.364773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.0135793869 262 604 262 83 83 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 43 43 43 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 0 0 288.2403999999998 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.885589 0.000000 7.514972 4.725508 0.000000 5.231192 4.201954 2.347526 0.000000 2.792063 3.109319 5.449900 3.552684 0.000000 6.307048 2.380947 2.344802 2.419939 3.745910 0.000000 2.816555 4.728092 4.820614 2.480695 2.281275 4.125604 0.000000 4.231647 9.766131 9.829645 7.557248 6.710767 9.485247 5.362415 0.000000 5.374978 11.119395 11.372201 9.091931 8.024913 10.972742 6.851180 1.545733 0.000000 2.807402 8.571028 9.263300 6.923607 5.467036 8.584633 4.523893 1.549047 2.572824 0.000000 6.752907 12.344278 12.131054 9.938118 9.290100 11.983286 7.877085 2.580761 1.545257 3.959261 0.000000 1.907579 7.224108 7.734019 5.391934 4.167651 7.079041 2.994251 2.545611 3.929886 1.535000 5.126327 0.000000 7.951524 13.685025 13.657102 11.444009 10.597636 13.441442 9.320826 3.962940 2.579444 5.152116 1.545840 6.472396 0.000000 3.970658 2.417546 4.083820 2.431338 1.403245 2.370913 2.312313 7.488698 8.907077 6.418735 10.051985 4.977469 11.442842 0.000000 3.928068 3.691151 3.588106 1.385368 2.224013 2.744647 1.390916 6.744684 8.240146 5.903126 9.241451 4.378123 10.698543 1.400937 0.000000 1.794646 4.408774 5.753711 3.524057 1.387137 4.531702 1.362674 5.361558 6.721136 4.196126 7.941795 2.817059 9.281262 2.243429 2.171008 0.000000 5.326308 1.270251 3.699636 2.932372 2.580954 1.443410 3.683284 8.921900 10.341183 7.845663 11.482197 6.411885 12.877093 1.435043 2.506651 3.656203 0.000000 6.339356 3.711191 1.264415 1.419278 4.187549 1.423312 3.745756 8.955185 10.484671 8.257651 11.353265 6.723278 12.855973 2.819705 2.424347 4.557525 2.565653 0.000000 9.301809 14.918142 14.522063 12.394529 11.864928 14.505353 10.419233 5.156544 3.958453 6.496804 2.575794 7.702063 1.543773 12.617338 11.769606 10.517245 14.044893 13.812575 0.000000 5.760865 5.677135 2.824928 1.475183 4.694041 3.781048 2.973488 7.214964 8.755282 6.881266 9.397982 5.416149 10.934979 3.782858 2.486961 4.281443 4.407487 2.502146 11.739072 0.000000 7.713981 2.823113 2.728858 3.749860 5.049242 1.481225 5.606822 10.965905 12.453014 10.055110 13.460476 8.554901 14.921513 3.744144 4.224782 5.961569 2.501709 2.455150 15.977467 4.957232 0.000000 4.550643 9.811644 9.517377 7.304397 6.827853 9.347501 5.265365 1.109431 2.181021 2.186912 2.823714 2.768686 4.259652 7.475998 6.613244 5.454820 8.894935 8.714974 5.291796 6.831033 10.821611 0.000000 4.531788 9.786477 9.589188 7.376381 6.809736 9.371474 5.322222 1.109417 2.180540 2.184908 2.799236 2.779440 4.246212 7.482552 6.659188 5.461794 8.893468 8.771702 5.262248 6.947652 10.839001 1.777803 0.000000 5.476091 11.271588 11.730792 9.433759 8.174161 11.236359 7.143440 2.180931 1.109868 2.810771 2.180335 4.225290 2.805131 9.119077 8.527451 6.913885 10.545135 10.808825 4.248919 9.165768 12.711085 2.526057 3.095801 0.000000 5.433068 11.228238 11.785363 9.483553 8.136498 11.243721 7.173853 2.180274 1.110084 2.785421 2.179044 4.216290 2.809203 9.107058 8.551776 6.899551 10.526258 10.847339 4.243595 9.253771 12.713106 3.095715 2.544073 1.776400 0.000000 2.948597 8.724811 9.760174 7.426970 5.646333 8.931439 5.002629 2.179954 2.804688 1.108048 4.236698 2.179531 5.265225 6.702842 6.333377 4.491090 8.096965 8.711110 6.662234 7.495363 10.378443 3.097328 2.527053 3.151447 2.558821 0.000000 2.981412 8.763885 9.709464 7.374524 5.677969 8.922409 4.958718 2.182663 2.796108 1.107757 4.249410 2.177998 5.267361 6.708972 6.301837 4.494207 8.111893 8.672531 6.680275 7.408496 10.376270 2.543837 3.097751 2.577067 3.095363 1.781144 0.000000 6.971497 12.392428 11.881059 9.750471 9.387527 11.881621 7.818045 2.810182 2.182676 4.260641 1.110219 5.249283 2.179925 10.052368 9.152439 8.016092 11.471242 11.168662 2.807272 9.105471 13.350323 2.597709 3.114709 2.540934 3.096658 4.783745 4.464162 0.000000 6.939341 12.357007 11.943414 9.806361 9.358120 11.894915 7.851806 2.813717 2.181152 4.245107 1.110117 5.245848 2.179545 10.046332 9.181406 8.007591 11.458856 11.213518 2.797083 9.203262 13.358649 3.160514 2.574891 3.096378 2.531923 4.415294 4.781284 1.776073 0.000000 2.462290 7.205697 7.305971 5.001848 4.271188 6.837263 2.772375 2.859684 4.288722 2.207876 5.339149 1.101098 6.734966 4.888526 4.124435 2.915548 6.303657 6.362047 7.880126 4.893573 8.311697 2.632941 3.202926 4.463806 4.811629 3.114309 2.539717 5.230522 5.535249 0.000000 2.461653 7.186446 7.368401 5.075258 4.260997 6.861070 2.855291 2.828538 4.274562 2.206540 5.298204 1.101496 6.708654 4.901480 4.179768 2.938103 6.306133 6.415611 7.833631 5.004977 8.327254 3.138000 2.608825 4.808535 4.471476 2.561354 3.113437 5.471748 5.183645 1.792306 0.000000 7.981957 13.766602 14.000593 11.754186 10.674850 13.658804 9.555358 4.245042 2.799269 5.252760 2.178032 6.643396 1.109302 11.593001 10.935555 9.404203 13.020092 13.149971 2.181406 11.336314 15.134604 4.787403 4.442574 3.115373 2.571289 5.129891 5.420229 3.093427 2.536638 7.072567 6.831845 0.000000 8.020984 13.807704 13.951250 11.712426 10.710353 13.653845 9.534437 4.249535 2.810043 5.275739 2.178591 6.654603 1.109178 11.606437 10.917769 9.420497 13.039182 13.116765 2.182216 11.259850 15.133832 4.440953 4.779497 2.578709 3.139962 5.461588 5.155485 2.530105 3.093476 6.844184 7.059458 1.774485 0.000000 3.054373 3.039938 6.228660 4.494684 1.019704 4.290670 3.264500 7.217762 8.424857 5.854021 9.773795 4.722178 11.002055 2.156839 3.211288 2.168678 2.937579 4.967403 12.334939 5.694371 5.429675 7.423794 7.378715 8.510428 8.444184 5.904129 5.966597 9.941650 9.887180 4.941835 4.904973 11.008292 11.068182 0.000000 9.506099 15.004938 14.361068 12.292082 11.987615 14.469142 10.421964 5.319479 4.287219 6.727963 2.844510 7.830099 2.198696 12.664810 11.747342 10.619845 14.083263 13.708788 1.106482 11.553107 15.932497 5.221091 5.480422 4.481258 4.813848 7.063154 6.860631 2.623498 3.158781 7.853684 7.997616 3.108459 2.548986 12.513720 0.000000 9.469873 14.963604 14.406127 12.328914 11.952476 14.470577 10.437997 5.312883 4.277482 6.706859 2.841586 7.817380 2.197612 12.649154 11.760729 10.602086 14.062197 13.737535 1.106386 11.624985 15.929954 5.517685 5.184255 4.809814 4.458999 6.805387 7.060158 3.171115 2.609365 8.051621 7.792980 2.547391 3.108226 12.457249 1.785606 0.000000 10.151133 15.852985 15.591442 13.442131 12.776949 15.519444 11.415805 6.095681 4.777098 7.348427 3.538996 8.631673 2.203760 13.582638 12.778482 11.447512 15.014549 14.859940 1.105405 12.817013 16.995438 6.277631 6.253796 4.934963 4.931837 7.440505 7.452746 3.822656 3.814195 8.842759 8.804698 2.528572 2.530363 13.199282 1.786821 1.787005 0.000000 5.583967 6.143272 3.581310 2.123788 4.853748 4.409153 2.957451 6.750428 8.264395 6.484445 8.879226 5.083330 10.402534 4.120818 2.796666 4.268027 4.892695 3.225237 11.196220 1.102991 5.622114 6.231028 6.607749 8.587616 8.866282 7.228669 6.906834 8.491458 8.782264 4.373321 4.845811 10.884307 10.653833 5.856683 10.938143 11.161069 12.267543 0.000000 6.844752 6.098686 2.304785 2.088333 5.588556 3.930731 4.041187 8.222049 9.754875 7.956337 10.318491 6.504884 11.860892 4.519655 3.366834 5.315135 4.860295 2.514476 12.591813 1.099555 4.843374 7.795606 7.915902 10.180655 10.275911 8.575414 8.486140 9.979414 10.086343 5.959876 6.066000 12.292017 12.206346 6.558644 12.361816 12.443873 13.680950 1.806350 0.000000 5.584594 6.144881 3.580797 2.123935 4.854098 4.410161 2.955190 6.683541 8.216481 6.455315 8.797201 5.040708 10.339153 4.122453 2.796504 4.267167 4.894536 3.226848 11.104869 1.102943 5.622176 6.391135 6.272886 8.741218 8.658138 6.993777 7.121568 8.572750 8.497774 4.664516 4.438866 10.693100 10.754852 5.856173 10.974244 10.910242 12.188511 1.793018 1.806387 0.000000 7.807054 2.272641 3.806581 4.508447 5.037556 2.089884 6.023192 11.348203 12.793146 10.319151 13.888391 8.864844 15.310372 3.901107 4.698988 6.138343 2.485890 3.361588 16.436131 5.832921 1.099820 11.271635 11.269117 13.008723 12.990279 10.569146 10.585953 13.835080 13.823268 8.699520 8.698139 15.469937 15.488140 5.210856 16.438740 16.418183 17.426651 6.454020 5.836537 6.454210 0.000000 8.281329 3.581231 2.695583 4.067694 5.686718 2.128364 6.072914 11.366242 12.870235 10.527452 13.817741 9.016337 15.298249 4.370044 4.702231 6.522653 3.231003 2.735238 16.303708 5.121469 1.102213 11.251684 11.135999 13.211832 13.102778 10.809230 10.945445 13.728256 13.630329 8.823529 8.662328 15.490962 15.582959 6.105497 16.275402 16.183515 17.337074 5.937648 4.869516 5.661184 1.810340 0.000000 8.284012 3.580995 2.696320 4.069617 5.689480 2.128452 6.076744 11.408361 12.903638 10.548245 13.872641 9.043050 15.343795 4.371412 4.704950 6.526219 3.230967 2.734834 16.368503 5.123007 1.102184 11.164547 11.329999 13.114025 13.243677 10.965141 10.810513 13.680450 13.811463 8.676472 8.879728 15.625946 15.516526 6.109069 16.253744 16.355627 17.395242 5.663170 4.870362 5.938960 1.810363 1.786493 0.000000 C14H22N4O2S 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 0 0 288.2403999999998 AuxInfo=1/0/N:19,20,21,13,11,9,8,10,12,14,15,17,16,18,5,7,4,6,2,3,1/CRV:10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:43SO1O1NNNN2CCCCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s10;s11;s5;s4s7s14;s1s5s7;s2s6s14;s3s4s6;s13;s4;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7230973 0.0745721 0.0678875 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= 15225 NPrTT= 75972 LenC2= 11198 LenP2D= 34234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.42D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1312.44422645497 -1311.38653855958 1.057687895388 -1312.35642938210 -0.969890822519 -1312.89789001047 -0.541460628373 -1312.88294492990 0.014945080572 -1312.96590831266 -0.082963382761 -1312.98950025291 -0.023591940248 -1312.99099433875 -0.001494085842 -1312.99138383425 -0.000389495502 -1312.99144115407 -0.000057319824 -1312.99143108308 0.000010070990 -1312.99142898242 0.000002100668 -1312.99143182402 -0.000002841606 -1312.99143175963 0.000000064391 -1312.99143190386 -0.000000144231 -1312.99143191514 -0.000000011281 -1312.99143191549 -0.000000000348 -1312.99143191558 -0.000000000088 -1312.99143191560 -0.000000000021 -1312.99143192 19 1.307553718299e+03 -6.493147074348e+03 2.164588344747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630252. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.30D+02 1.58D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.24D+02 3.56D+00. 129 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.24D-01 1.02D-01. 128 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.31D-04 2.43D-03. 80 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.37D-07 2.71D-05. 15 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.05D-11 3.44D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.30D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 612 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.508 5.993 207.761 2.439 -0.820 119.048 483.561 -4.520 430.252 6.878 -4.452 199.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3088.700S 2017-06-29T07:27:49.000+02:00 -88.11678 -18.74546 -18.74423 -14.07958 -14.06887 -14.05878 -14.01718 -10.04116 -10.01962 -10.01156 -9.99006 -9.95787 -9.94299 -9.93451 -9.92193 -9.91403 -9.90487 -9.89756 -9.89338 -9.89326 -9.88343 -7.71818 -5.74172 -5.73599 -5.72741 -0.98692 -0.96750 -0.95107 -0.89560 -0.85839 -0.82878 -0.76721 -0.73998 -0.72148 -0.70028 -0.67192 -0.65849 -0.64800 -0.61259 -0.60266 -0.58353 -0.57726 -0.55276 -0.53136 -0.52401 -0.51755 -0.49978 -0.47263 -0.45291 -0.44427 -0.43466 -0.41989 -0.41382 -0.41101 -0.40614 -0.40469 -0.38730 -0.38480 -0.38091 -0.37665 -0.36748 -0.35486 -0.35025 -0.34639 -0.34385 -0.34317 -0.34226 -0.34003 -0.31274 -0.31188 -0.30575 -0.30101 -0.29165 -0.28824 -0.28019 -0.27504 -0.27113 -0.25780 -0.23787 -0.23221 -0.22861 -0.21391 -0.19110 -0.07136 -0.02882 -0.02753 -0.01242 0.00931 0.05185 0.06722 0.07376 0.07583 0.08329 0.08772 0.08957 0.09655 0.10540 0.10765 0.11134 0.13024 0.13115 0.13742 0.14257 0.14594 0.15286 0.15641 0.15808 0.16400 0.16672 0.16876 0.17379 0.17478 0.17793 0.17888 0.17962 0.18254 0.18628 0.19158 0.19583 0.20295 0.21195 0.21289 0.21730 0.23264 0.23625 0.23797 0.23876 0.24643 0.24687 0.25657 0.26503 0.26941 0.27427 0.27929 0.28473 0.29390 0.29565 0.29747 0.30390 0.30441 0.31097 0.31927 0.32419 0.32858 0.33476 0.34140 0.34967 0.35545 0.35752 0.36449 0.36682 0.37104 0.38329 0.39016 0.40107 0.42106 0.42382 0.42585 0.43162 0.43601 0.45147 0.46179 0.46718 0.47884 0.48075 0.48198 0.49470 0.49890 0.51949 0.52875 0.53669 0.56552 0.56919 0.57555 0.58187 0.58329 0.61746 0.62608 0.63067 0.65013 0.68670 0.69149 0.72874 0.74550 0.76542 0.78166 0.78300 0.79069 0.81617 0.81821 0.83428 0.83893 0.85734 0.87044 0.87617 0.88788 0.90195 0.90428 0.92493 0.93903 0.94478 0.95927 0.97839 0.97874 0.99527 1.00370 1.01370 1.03827 1.04929 1.05743 1.06234 1.08022 1.08496 1.08650 1.08944 1.10259 1.12079 1.13988 1.14537 1.15232 1.15528 1.16221 1.17269 1.18802 1.19200 1.19654 1.21644 1.26682 1.27048 1.37543 1.41050 1.42984 1.43975 1.50136 1.52623 1.67660 1.71085 5.10574 5.11871 5.25108 7.45501 22.33141 22.38790 22.45751 22.47891 22.54273 22.55061 22.55987 22.58375 22.58663 22.62032 22.64931 22.66653 22.67555 22.69246 31.45502 31.47770 31.49586 31.55602 41.55076 41.56184 191.72034 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 42 43 S O O N N N N 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 H H H H H H 0.245310 -0.269157 -0.269224 -0.165014 -0.370904 -0.218714 -0.039668 -0.373126 -0.366325 -0.353354 -0.352735 -0.654860 -0.355282 0.105707 0.105864 -0.168398 0.134540 0.212469 -0.694741 -0.614822 -0.598447 0.197625 0.196683 0.192403 0.190666 0.214327 0.216008 0.189406 0.188671 0.288379 0.284516 0.195336 0.196035 0.342144 0.210323 0.210183 0.217295 0.244539 0.273836 0.244457 0.268427 0.249754 0.249866 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 S O O N N N N C C C C C C C C C C C C C C 0.245310 -0.269157 -0.269224 -0.165014 -0.028760 -0.218714 -0.039668 0.021183 0.016744 0.076981 0.025341 -0.081965 0.036089 0.105707 0.105864 -0.168398 0.134540 0.212469 -0.056940 0.148011 0.169600 0.00000 -2.19219286e+00 -7.09280419e-02 -5.70417276e-03 3.26508230e+02 5.99312361e+00 2.07760600e+02 2.43922960e+00 -8.20008129e-01 1.19048487e+02 -4.7548 -3.6870 -0.0020 -0.0015 -0.0010 6.2956 9.0326 22.0379 32.3622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7901 22.0356 32.0881 44.1973 69.3876 72.0518 77.2880 86.6159 96.0550 112.6316 116.7600 122.0362 126.7403 140.7237 142.9728 159.1118 183.1492 214.6488 228.5895 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