Gaussian 09 GINC-KIMIK2019 CBGUSER 000121256 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.13649999999996 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6321.inp" -scrdir="/scratch/" chk=000121256.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 000121256 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 14 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 7 8 11 11 14 11 15 14 15 14 30 31 15 32 33 9 16 17 10 18 19 12 20 21 13 22 23 24 25 26 27 28 29 1.458 1.457 1.3944 1.3506 1.3428 1.3505 1.3427 1.3429 1.3428 1.4118 1.0107 1.0106 1.4117 1.0106 1.0106 1.5266 1.0978 1.097 1.5265 1.0972 1.0978 1.5209 1.0964 1.0965 1.521 1.0964 1.0965 1.0947 1.0947 1.0944 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 11 11 14 14 14 30 15 15 32 1 1 1 9 9 16 1 1 1 10 10 18 7 7 7 12 12 20 8 8 8 13 13 22 1 1 2 9 9 9 24 24 25 10 10 10 27 27 28 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 11 11 14 15 15 30 31 31 32 33 33 9 16 17 16 17 17 10 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 4 5 5 4 6 6 118.0698 120.929 120.9982 114.0177 114.0216 113.3678 119.4663 119.4469 121.0868 119.4676 119.4472 121.0851 110.3051 109.6016 111.5522 109.0481 110.9318 105.2546 110.3116 111.5236 109.6775 110.9236 109.0136 105.2437 111.3564 110.3401 110.1515 108.9714 109.2253 106.6723 111.3561 110.3521 110.1145 108.9778 109.2397 106.6773 117.3226 117.3458 125.3316 111.0001 110.991 110.2509 108.3428 108.0774 108.0731 110.9988 110.9922 110.2465 108.343 108.0811 108.074 126.6273 116.6888 116.6839 126.6339 116.6847 116.6814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 14 11 11 15 15 11 11 15 15 14 14 30 30 31 31 32 32 33 33 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 11 11 15 15 14 14 15 15 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 16 17 9 16 17 10 18 19 10 18 19 2 3 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -90.7876 29.2892 145.4531 88.5855 -151.3377 -35.1738 -92.0381 144.2288 28.0483 88.5892 -35.1439 -151.3243 0.0047 -179.9723 179.3594 -0.6176 -179.9486 0.0264 -0.0221 179.9734 179.9469 -0.0281 0.0259 -179.9364 0.0198 -179.9756 -0.0219 179.9404 -179.9509 0.045 -0.05 179.9459 -179.9929 0.0409 -0.0478 179.986 -179.1211 -57.9745 59.5395 60.4691 -178.3842 -60.8702 -55.0035 66.1431 -176.3429 -179.1164 -57.9535 59.5513 -55.0365 66.1263 -176.3688 60.3981 -178.439 -60.9342 -60.1536 60.3994 -179.8827 177.9033 -61.5436 58.1742 61.7243 -177.7227 -58.0048 -60.1202 60.4329 -179.8503 177.9175 -61.5294 58.1874 61.7209 -177.726 -58.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7373 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.30D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00399 0.00415 0.00489 0.00513 0.00930 0.01145 0.01535 0.01536 0.01537 0.01544 0.01765 0.02046 0.02108 0.02361 0.02408 0.02448 0.03691 0.03701 0.04224 0.04232 0.04886 0.04929 0.05143 0.05274 0.05475 0.05554 0.05560 0.05593 0.05612 0.08122 0.08214 0.09543 0.09784 0.12102 0.12203 0.12864 0.12904 0.15929 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16016 0.16225 0.21820 0.21907 0.22017 0.23080 0.24385 0.24928 0.25000 0.25000 0.25000 0.25001 0.25019 0.26163 0.29741 0.29756 0.30276 0.32425 0.33758 0.33930 0.33981 0.34012 0.34075 0.34086 0.34114 0.34161 0.34273 0.34275 0.34281 0.34304 0.34319 0.34487 0.36887 0.37271 0.43727 0.44251 0.45862 0.45866 0.45876 0.45941 0.46451 0.51367 0.51520 0.55220 0.55487 0.56581 0.60535 RFO step: Lambda=-2.91831702D-08. 1 2 0.00104711 0.00000056 0.00000044 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.79235 2.79238 2.60098 2.60678 2.58688 2.60681 2.58689 2.59576 2.59575 2.59821 1.92011 1.91982 2.59821 1.92011 1.91982 2.92438 2.09364 2.08463 2.92436 2.08465 2.09362 2.91648 2.08950 2.09447 2.91651 2.08949 2.09446 2.09182 2.09068 2.08805 2.09181 2.09068 2.08805 2.07144 2.10594 2.10581 1.99940 1.99939 1.98113 2.07631 2.07961 2.12725 2.07631 2.07961 2.12726 1.97298 1.88268 1.89148 1.91948 1.90512 1.89020 1.97303 1.89159 1.88258 1.90507 1.91952 1.89015 1.95026 1.88667 1.91151 1.92430 1.91955 1.86951 1.95017 1.88663 1.91156 1.92425 1.91959 1.86961 2.05307 2.05299 2.17713 1.94330 1.93660 1.94116 1.87961 1.88013 1.88024 1.94334 1.93652 1.94116 1.87964 1.88014 1.88026 2.20459 2.04261 2.03598 2.20459 2.04261 2.03597 -1.58042 0.54574 2.58860 1.56162 -2.59541 -0.55254 -1.58167 2.58730 0.54449 1.55948 -0.55473 -2.59754 -0.02276 3.11887 3.11928 -0.02227 3.13495 -0.00669 0.01495 -3.13162 3.13469 -0.00686 0.01498 -3.13156 -0.00818 3.13837 -0.00809 3.13843 -3.13590 0.00121 0.00323 3.14034 -3.13593 0.00120 0.00330 3.14043 3.09979 -1.06291 0.96835 0.99445 3.11494 -1.13698 -1.07697 1.04352 3.07478 3.10065 -1.06218 0.96919 -1.07597 1.04438 3.07576 0.99537 3.11573 -1.13608 -1.05965 1.03371 3.12644 3.12494 -1.06488 1.02785 1.06717 -3.12266 -1.02993 -1.05966 1.03371 3.12640 3.12507 -1.06475 1.02794 1.06718 -3.12264 -1.02995 -0.00001 -0.00002 0.00006 0.00001 0.00007 0.00001 0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00007 0.00001 -0.00001 0.00005 -0.00001 0.00005 0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00005 0.00001 -0.00004 0.00000 0.00005 0.00002 0.00001 0.00005 0.00002 0.00002 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00006 -0.00002 -0.00007 -0.00002 0.00003 0.00003 0.00006 -0.00002 -0.00007 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00058 0.00062 0.00062 0.00057 0.00060 0.00060 0.00080 0.00084 0.00084 0.00082 0.00086 0.00086 -0.00003 -0.00005 -0.00005 -0.00006 0.00006 0.00008 -0.00016 0.00002 0.00009 0.00007 -0.00017 0.00002 0.00008 -0.00010 0.00010 -0.00009 -0.00012 0.00004 -0.00010 0.00006 -0.00013 0.00004 -0.00010 0.00007 0.00016 0.00017 0.00019 0.00010 0.00010 0.00013 0.00014 0.00015 0.00018 0.00012 0.00013 0.00015 0.00009 0.00010 0.00012 0.00005 0.00006 0.00008 -0.00006 -0.00007 -0.00006 -0.00009 -0.00010 -0.00009 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00014 0.00002 0.00007 0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00012 0.00006 0.00006 0.00000 0.00000 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00008 -0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00008 -0.00002 -0.00003 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00017 0.00018 0.00018 0.00000 0.00001 0.00001 0.00036 0.00039 0.00037 0.00054 0.00056 0.00055 -0.00002 0.00007 -0.00020 -0.00011 0.00005 -0.00004 -0.00002 -0.00004 -0.00003 0.00007 -0.00003 -0.00013 0.00005 0.00007 -0.00002 0.00007 -0.00009 -0.00011 0.00008 0.00006 -0.00004 -0.00012 0.00010 0.00002 -0.00005 -0.00008 -0.00004 -0.00006 -0.00010 -0.00005 -0.00005 -0.00008 -0.00004 -0.00009 -0.00011 -0.00008 -0.00012 -0.00014 -0.00011 -0.00012 -0.00014 -0.00012 0.00036 0.00036 0.00039 0.00037 0.00037 0.00040 0.00042 0.00041 0.00045 0.00039 0.00039 0.00042 0.00038 0.00037 0.00041 0.00045 0.00044 0.00048 -0.00007 -0.00009 0.00015 0.00001 0.00013 0.00000 0.00012 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00006 0.00008 0.00001 0.00001 -0.00003 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00006 0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00004 -0.00005 0.00008 -0.00005 -0.00002 0.00000 -0.00002 0.00005 0.00014 -0.00004 -0.00010 -0.00003 0.00000 0.00006 0.00014 -0.00004 -0.00011 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00002 0.00005 -0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00076 0.00080 0.00080 0.00056 0.00061 0.00061 0.00116 0.00123 0.00121 0.00136 0.00142 0.00141 -0.00005 0.00002 -0.00025 -0.00018 0.00011 0.00004 -0.00018 -0.00002 0.00006 0.00014 -0.00020 -0.00010 0.00013 -0.00003 0.00008 -0.00002 -0.00021 -0.00007 -0.00002 0.00012 -0.00017 -0.00008 0.00000 0.00009 0.00011 0.00008 0.00015 0.00004 0.00001 0.00008 0.00010 0.00006 0.00014 0.00003 0.00002 0.00007 -0.00003 -0.00004 0.00001 -0.00008 -0.00009 -0.00004 0.00031 0.00029 0.00033 0.00028 0.00026 0.00031 0.00041 0.00039 0.00043 0.00036 0.00035 0.00039 0.00031 0.00029 0.00034 0.00047 0.00045 0.00050 2.79228 2.79229 2.60113 2.60679 2.58701 2.60680 2.58701 2.59578 2.59578 2.59818 1.92011 1.91982 2.59818 1.92011 1.91982 2.92433 2.09367 2.08462 2.92432 2.08464 2.09366 2.91652 2.08951 2.09450 2.91655 2.08950 2.09449 2.09182 2.09069 2.08804 2.09182 2.09068 2.08804 2.07130 2.10600 2.10589 1.99941 1.99940 1.98110 2.07633 2.07955 2.12730 2.07632 2.07955 2.12731 1.97304 1.88271 1.89147 1.91947 1.90506 1.89019 1.97308 1.89154 1.88266 1.90502 1.91949 1.89015 1.95024 1.88672 1.91166 1.92425 1.91945 1.86948 1.95017 1.88669 1.91170 1.92421 1.91948 1.86955 2.05307 2.05300 2.17711 1.94328 1.93662 1.94110 1.87960 1.88016 1.88030 1.94331 1.93655 1.94111 1.87962 1.88016 1.88031 2.20460 2.04259 2.03599 2.20460 2.04259 2.03599 -1.57966 0.54654 2.58940 1.56219 -2.59480 -0.55194 -1.58051 2.58853 0.54571 1.56084 -0.55331 -2.59614 -0.02281 3.11889 3.11904 -0.02244 3.13506 -0.00665 0.01477 -3.13164 3.13475 -0.00672 0.01478 -3.13166 -0.00805 3.13834 -0.00801 3.13841 -3.13611 0.00114 0.00321 3.14047 -3.13610 0.00112 0.00331 3.14052 3.09990 -1.06283 0.96851 0.99449 3.11495 -1.13690 -1.07687 1.04358 3.07492 3.10068 -1.06216 0.96926 -1.07601 1.04434 3.07577 0.99530 3.11564 -1.13612 -1.05934 1.03400 3.12677 3.12523 -1.06462 1.02816 1.06758 -3.12227 -1.02950 -1.05929 1.03406 3.12680 3.12538 -1.06446 1.02829 1.06765 -3.12219 -1.02944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.004641 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.705117e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 7 8 11 11 14 11 15 14 15 14 30 31 15 32 33 9 16 17 10 18 19 12 20 21 13 22 23 24 25 26 27 28 29 1.4776 1.4777 1.3764 1.3794 1.3689 1.3795 1.3689 1.3736 1.3736 1.3749 1.0161 1.0159 1.3749 1.0161 1.0159 1.5475 1.1079 1.1031 1.5475 1.1031 1.1079 1.5433 1.1057 1.1083 1.5434 1.1057 1.1083 1.1069 1.1063 1.1049 1.1069 1.1063 1.1049 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 11 11 14 14 14 30 15 15 32 1 1 1 9 9 16 1 1 1 10 10 18 7 7 7 12 12 20 8 8 8 13 13 22 1 1 2 9 9 9 24 24 25 10 10 10 27 27 28 2 2 4 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 11 11 14 15 15 30 31 31 32 33 33 9 16 17 16 17 17 10 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 4 5 5 4 6 6 118.6847 120.6615 120.6538 114.5573 114.5568 113.5105 118.9641 119.1531 121.8827 118.9638 119.153 121.883 113.0432 107.8695 108.374 109.9784 109.1554 108.3006 113.0465 108.3802 107.8638 109.1523 109.9802 108.2978 111.7414 108.0983 109.5217 110.254 109.9823 107.1152 111.7368 108.096 109.5241 110.2515 109.9842 107.1207 117.632 117.6279 124.7401 111.343 110.9589 111.2203 107.694 107.7237 107.7301 111.3451 110.9542 111.2205 107.6956 107.7238 107.7307 126.3135 117.0332 116.6528 126.3137 117.033 116.6527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 14 14 11 11 15 15 11 11 15 15 14 14 30 30 31 31 32 32 33 33 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 11 11 15 15 14 14 15 15 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 16 17 9 16 17 10 18 19 10 18 19 2 3 2 3 1 3 4 5 1 2 4 6 2 5 3 6 2 4 2 4 3 4 3 4 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -90.5511 31.2686 148.316 89.4744 -148.7059 -31.6584 -90.623 148.2416 31.1972 89.3515 -31.7839 -148.8283 -1.3042 178.6983 178.7218 -1.2757 179.6193 -0.3833 0.8565 -179.4283 179.6044 -0.3929 0.8583 -179.4252 -0.4685 179.8154 -0.4637 179.8189 -179.6737 0.0695 0.1851 179.9283 -179.6758 0.0686 0.1892 179.9336 177.6048 -60.9002 55.4826 56.9778 178.4728 -65.1443 -61.7058 59.7892 176.1721 177.6539 -60.8587 55.5307 -61.6487 59.8387 176.2281 57.0308 178.5181 -65.0924 -60.7132 59.2275 179.132 179.0461 -61.0132 58.8913 61.1441 -178.9151 -59.0106 -60.7138 59.2273 179.1298 179.0533 -61.0056 58.8968 61.1449 -178.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13649999999996 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344645 0.000000 2.344868 2.399532 0.000000 4.092618 2.399599 2.399473 0.000000 4.689297 2.345079 4.092907 2.345064 0.000000 4.689241 4.092755 2.344803 2.344826 4.689463 0.000000 1.458029 2.764190 3.693871 5.000825 4.933048 6.005459 0.000000 1.457046 3.693312 2.765650 5.001568 6.005381 4.934747 2.499621 0.000000 2.449724 3.370010 4.430258 5.555063 5.287171 6.641627 1.526595 3.301579 0.000000 2.448973 4.434492 3.366152 5.557159 6.648733 5.283751 3.313713 1.526535 4.478687 0.000000 1.394405 1.350604 1.350527 2.698213 3.550968 3.550675 2.481960 2.481947 3.272647 3.272823 0.000000 3.799928 4.439423 5.856119 6.747988 6.034175 8.056684 2.516912 4.634711 1.520941 5.624269 4.612419 0.000000 3.799053 5.859473 4.437185 6.750580 8.063071 6.032508 4.643398 2.516870 5.616774 1.520955 4.612675 6.739387 0.000000 3.537722 1.342813 2.681080 1.342869 1.411827 3.537933 4.106305 4.741015 4.614836 5.392552 2.259121 5.647628 6.752226 0.000000 3.537767 2.681071 1.342693 1.342770 3.538066 1.411684 4.740921 4.107598 5.388022 4.613496 2.259004 6.748064 5.647516 2.244263 0.000000 2.098789 3.765553 4.411651 5.933801 5.931312 6.745581 1.097785 2.590933 2.151628 3.068280 3.337351 2.753499 4.255395 5.096345 5.559956 0.000000 2.122359 2.472475 3.979136 4.819511 4.353757 6.160379 1.097010 3.367516 2.174974 3.924274 2.668547 2.739382 5.364614 3.753997 4.814896 1.744212 0.000000 2.121291 3.976707 2.476775 4.819975 6.157637 4.358360 3.362766 1.097196 3.902021 2.174958 2.668320 5.345052 2.739526 4.813344 3.756874 3.621698 4.215962 0.000000 2.098862 4.409954 3.768785 5.934403 6.743434 5.934725 2.586557 1.097755 3.051580 2.151111 3.337829 4.240264 2.752337 5.558958 5.098655 2.412346 3.620206 1.744210 0.000000 2.694711 2.909262 4.165878 4.930529 4.567138 6.182896 2.167046 3.728431 1.096380 5.014558 3.051327 2.144650 6.200510 3.983112 4.917297 3.066075 2.557886 4.102502 3.687770 0.000000 2.704047 4.094019 4.626075 6.065969 6.115814 6.816411 2.164737 3.075296 1.096484 4.380728 3.687505 2.147980 5.276420 5.300780 5.695301 2.493160 3.080145 3.539879 2.541624 1.759011 0.000000 2.694209 4.172799 2.902349 4.933677 6.193973 4.560628 3.743293 2.167135 5.017964 1.096366 3.051838 6.212494 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15911 0.83114 0.81520 0.69661 0.94700 0.99006 1.16411 0.02705 0.10125 0.37217 1.15954 0.83048 0.87239 0.70364 0.96672 1.06467 0.97144 -0.01494 0.23006 0.32218 1.15954 0.83048 0.87237 0.70354 0.96753 1.06426 0.97117 -0.01384 0.22915 0.32163 1.15956 0.83052 0.87689 0.68486 1.12676 0.91791 0.95577 0.30588 -0.04457 0.28458 1.15909 0.83135 0.82191 0.72556 0.98328 0.98076 1.17965 0.17926 0.22886 0.51819 1.15909 0.83135 0.82192 0.72547 0.98354 0.98093 1.17934 0.17917 0.22909 0.51795 1.17428 0.81420 0.73650 0.61962 0.90699 0.83270 0.91634 0.13871 0.07287 0.15643 1.17428 0.81420 0.73651 0.61931 0.90605 0.83419 0.91636 0.13762 0.07145 0.15732 1.17426 0.81425 0.72881 0.58065 0.92302 0.87295 0.88263 0.19139 0.06673 0.13288 1.17426 0.81425 0.72880 0.58085 0.92293 0.87281 0.88278 0.19130 0.06694 0.13335 1.17434 0.81433 0.78134 0.21970 0.87676 0.88482 0.80725 -0.03599 0.15256 0.19651 1.17421 0.81436 0.72582 0.67098 0.91145 0.89283 0.92106 0.19982 0.16150 0.21977 1.17421 0.81436 0.72584 0.67083 0.91122 0.89328 0.92084 0.19929 0.16248 0.21952 1.17440 0.81428 0.78432 0.21398 0.89336 0.86232 0.78832 0.20911 0.07914 0.17367 1.17440 0.81428 0.78434 0.21380 0.89357 0.86228 0.78833 0.20980 0.07874 0.17319 0.51969 0.27683 0.51341 0.24309 0.51345 0.24381 0.51969 0.27691 0.51634 0.24251 0.51921 0.28268 0.51631 0.24211 0.51916 0.28267 0.51585 0.27868 0.51501 0.26823 0.51535 0.26341 0.51592 0.27865 0.51501 0.26830 0.51532 0.26347 0.49304 0.18460 0.49335 0.18734 0.49306 0.18457 0.49339 0.18728 -0.4945 0.0122 -0.0174 0.4949 -80.5753 -80.2012 -92.2362 -0.0051 -0.0220 4.4607 3.7623 4.1364 -7.8987 -0.0051 -0.0220 4.4607 67.0306 -0.1473 0.0655 57.1149 0.2232 -0.0217 9.3823 -0.0685 -0.0492 17.1389 -2709.5276 -2035.2869 -293.2576 0.3951 -0.6249 -0.2028 66.3384 -0.1542 -1.2408 -720.9234 -535.8793 -385.4507 59.5610 -0.4754 -0.3215 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 0 192.13649999999996 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357638 0.000000 2.357598 2.444289 0.000000 4.136082 2.447016 2.447018 0.000000 4.696170 2.339918 4.111649 2.339147 0.000000 4.696132 4.111646 2.339920 2.339143 4.676568 0.000000 1.477645 2.770282 3.726424 5.052162 4.942873 6.026501 0.000000 1.477665 3.726410 2.770036 5.051985 6.026454 4.942577 2.542245 0.000000 2.523560 3.419199 4.543131 5.671936 5.336842 6.744372 1.547513 3.397453 0.000000 2.523619 4.542257 3.417109 5.669993 6.743196 5.334222 3.398185 1.547507 4.589733 0.000000 1.376381 1.379450 1.379462 2.759701 3.568931 3.568940 2.480362 2.480285 3.340137 3.339022 0.000000 3.882786 4.540274 5.990902 6.914580 6.161196 8.190022 2.558525 4.720301 1.543336 5.708135 4.708628 0.000000 3.882817 5.990010 4.537949 6.912262 8.188688 6.157814 4.721152 2.558463 5.708029 1.543353 4.707499 6.786528 0.000000 3.572789 1.368918 2.736755 1.373619 1.374914 3.554619 4.138478 4.792287 4.697107 5.514778 2.312235 5.784990 6.910847 0.000000 3.572764 2.736751 1.368922 1.373613 3.554617 1.374915 4.792373 4.138239 5.516161 4.694850 2.312242 6.912403 5.782289 2.297611 0.000000 2.101327 3.764273 4.416330 5.966780 5.933483 6.742395 1.107906 2.615468 2.189480 3.103062 3.315898 2.784058 4.287966 5.116625 5.586874 0.000000 2.104278 2.394236 3.945376 4.784915 4.288270 6.103526 1.103137 3.392715 2.175322 4.021767 2.602848 2.807309 5.467446 3.697773 4.789247 1.792176 0.000000 2.104384 3.945779 2.395075 4.785544 6.103960 4.289064 3.392509 1.103149 4.020510 2.175286 2.603386 5.466076 2.806718 4.789753 3.698530 3.654380 4.195740 0.000000 2.101264 4.416668 3.764646 5.967241 6.742809 5.933943 2.615033 1.107897 3.101859 2.189491 3.316203 4.286271 2.784413 5.587291 5.117073 2.463534 3.654084 1.792148 0.000000 2.767919 2.935836 4.302700 5.047624 4.585778 6.308684 2.163451 3.840953 1.105718 5.146237 3.129265 2.187697 6.328717 4.048303 5.062138 3.086667 2.482786 4.237151 3.748277 0.000000 2.749859 4.111377 4.701527 6.145277 6.133409 6.884909 2.183925 3.154652 1.108346 4.470917 3.716763 2.186185 5.343514 5.350422 5.783502 2.556276 3.089848 3.658504 2.578373 1.781114 0.000000 2.767619 4.300933 2.932670 5.044517 6.306469 4.582018 3.841322 2.163408 5.146020 1.105709 3.127341 6.328781 2.187673 5.059694 4.044852 3.749006 4.238058 2.483029 3.086648 5.532986 5.170847 0.000000 2.750322 4.701089 4.109577 6.143627 6.884173 6.130931 3.156066 2.183947 4.471709 1.108341 3.715995 5.344457 2.186222 5.782501 5.348409 2.580025 3.660701 3.089867 2.555976 5.171876 4.499424 1.781167 0.000000 4.196391 5.246585 6.475928 7.644641 7.019470 8.762053 2.833164 4.787256 2.202440 5.574118 5.234378 1.106942 6.519928 6.558963 7.519158 2.604460 3.197908 5.652944 4.212005 3.114813 2.552814 6.314785 5.069421 0.000000 4.205815 4.380930 6.188759 6.788083 5.710009 8.312590 2.815248 5.264083 2.197131 6.129478 4.830896 1.106341 7.350316 5.541981 6.974926 3.127364 2.612600 6.042026 5.014334 2.548673 3.110720 6.614233 5.676012 1.787103 0.000000 4.712045 5.248403 6.691861 7.519688 6.696214 8.810049 3.524317 5.484228 2.199383 6.600640 5.462000 1.104948 7.591288 6.403481 7.558209 3.807984 3.812716 6.111179 4.955657 2.538403 2.536323 7.251481 6.319848 1.786317 1.785904 0.000000 4.196674 6.475682 5.244941 7.643130 8.761512 7.016894 4.788380 2.833121 5.574247 2.202478 5.233800 6.520022 1.106939 7.518360 6.557049 4.214057 5.654564 3.197108 2.604852 6.314921 5.068788 3.114812 2.552891 6.130226 7.196773 7.251161 0.000000 4.205485 6.187463 4.378435 6.785444 8.310795 5.706419 5.264404 2.815096 6.128739 2.197084 4.829492 7.349664 1.106339 6.972982 5.539042 5.015633 6.042699 2.611824 3.127895 6.613459 5.674447 2.548526 3.110703 7.196109 7.958100 8.077678 1.787118 0.000000 4.712117 6.690681 5.245522 7.516618 8.808229 6.691764 5.485326 3.524274 6.600852 2.199401 5.460591 7.591768 1.104949 7.556137 6.399980 4.957539 6.112965 3.812251 3.808249 7.251708 6.319174 2.538414 2.536377 7.251582 8.078877 8.455641 1.786317 1.785910 0.000000 5.591652 3.262040 4.687494 2.506131 1.016076 4.765911 5.935226 6.856387 6.317275 7.532300 4.376456 7.151319 8.942463 2.067810 3.863675 6.922387 5.292971 6.835695 7.622013 5.522984 7.077868 7.004577 7.730886 8.027068 6.689380 7.644214 9.574739 8.993591 9.532576 0.000000 4.789498 2.514036 4.692459 3.263885 1.015926 5.573960 4.723898 6.216152 5.009359 6.960655 3.879704 5.607189 8.451500 2.069636 4.363554 5.693134 3.947712 6.441350 6.818637 4.279229 5.918061 6.639743 6.962434 6.483876 5.025456 6.117944 8.934052 8.681112 9.080095 1.776219 0.000000 5.591618 4.687488 3.262041 2.506123 4.765907 1.016076 6.856464 5.934937 7.533701 6.314653 4.376461 8.944119 7.147872 3.863673 2.067808 7.621565 6.835220 5.293723 6.922870 7.007064 7.731880 5.519239 7.075362 9.575560 8.995698 9.534841 8.024440 6.685718 7.639602 4.636195 5.738686 0.000000 4.789444 4.692455 2.514035 3.263880 5.573959 1.015926 6.216139 4.723567 6.961427 5.006623 3.879713 8.452328 5.603506 4.363555 2.069636 6.818274 6.441010 3.948526 5.693546 6.641470 6.962681 4.275495 5.915414 8.934120 8.682466 9.081248 6.480950 5.021588 6.113137 5.738689 6.422855 1.776223 0.000000 0.6131751 0.4373329 0.2718041 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7342 LenP2D= 23922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.53D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -681.031904745211 -681.124193737450 -0.092288992239 -681.399318069432 -0.275124331983 -681.402431177863 -0.003113108431 -681.406340523773 -0.003909345910 -681.407139102897 -0.000798579124 -681.407173787669 -0.000034684772 -681.407176076108 -0.000002288439 -681.407174671040 0.000001405068 -681.407176587767 -0.000001916727 -681.407176573953 0.000000013814 -681.407176599723 -0.000000025770 -681.407176600843 -0.000000001120 -681.407176600861 -0.000000000018 -681.407176600843 0.000000000018 -681.407176601 15 6.787939787754e+02 -3.653710376964e+03 1.260439457361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94537691e-01 4.78293939e-03 -6.86315435e-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 7 7 7 7 7 7 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 0.021383671 0.000680920 0.000076208 -0.008071173 0.018245590 0.005914362 -0.008383234 -0.018245287 -0.005904781 0.024947984 0.000057656 -0.000061528 -0.013624774 -0.022609915 -0.007671394 -0.013465756 0.022586195 0.007795934 -0.000652003 0.002948349 -0.001652795 -0.000634361 -0.003617461 0.001630765 -0.000332417 0.007447055 -0.000779017 -0.000386654 -0.007451463 0.000711048 -0.044781101 0.000095936 0.000114549 -0.002443043 0.003796224 -0.002263756 -0.002368452 -0.003857771 0.002340924 0.025292785 0.048005620 0.016876918 0.025143059 -0.048067871 -0.017043765 -0.005923022 -0.005571599 0.001321236 0.007282323 0.001651159 -0.000231337 0.007184646 -0.001783283 0.000176230 -0.005850787 0.005697384 -0.001236462 0.006903099 -0.001213325 -0.000322496 -0.003121595 -0.005726622 -0.004645567 0.006897642 0.001200462 0.000287329 -0.003081050 0.005683255 0.004743020 -0.007236632 -0.000197231 0.003585214 0.002928988 0.004258947 0.005050349 -0.002308053 0.005688564 -0.004229525 -0.007340014 0.000276520 -0.003575021 0.002894880 -0.004219221 -0.005114340 -0.002308537 -0.005689552 0.004115995 0.004776336 -0.001951603 -0.000685172 -0.004045848 0.002925761 0.001031615 0.004823337 0.001938455 0.000664393 -0.004100243 -0.002981850 -0.001019132 0.048067871 0.011479515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -681.418806089691 -681.418842221131 -0.000036131440 -681.418813293202 0.000028927928 -681.418812831920 0.000000461283 -681.418813652391 -0.000000820472 -681.418813684869 -0.000000032477 -681.418813707254 -0.000000022385 -681.418813708574 -0.000000001321 -681.418813708623 -0.000000000049 -681.418813708621 0.000000000002 -681.418813709 10 6.781330800264e+02 -3.630201026206e+03 1.249174244023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015206 -14.004884 -14.004884 -13.971931 -13.971474 -13.971462 -9.992754 -9.992747 -9.985994 -9.917956 -9.917945 -9.885734 -9.885710 -9.880476 -9.880463 -0.930702 -0.871483 -0.858593 -0.809651 -0.775281 -0.768220 -0.706129 -0.690053 -0.623831 -0.623523 -0.584011 -0.557085 -0.533440 -0.523102 -0.514659 -0.483672 -0.464456 -0.444449 -0.425088 -0.407741 -0.402042 -0.398317 -0.392101 -0.392089 -0.373790 -0.358638 -0.337438 -0.332212 -0.319417 -0.317458 -0.315745 -0.301938 -0.296161 -0.290076 -0.289081 -0.279213 -0.278723 -0.203401 -0.196439 -0.194186 -0.193795 -0.176555 -0.016190 -0.016067 0.076492 0.080102 0.089340 0.091044 0.096304 0.103805 0.108688 0.110835 0.122446 0.126725 0.138335 0.141325 0.144879 0.151252 0.173543 0.178504 0.181696 0.182928 0.186490 0.189096 0.193887 0.201634 0.203802 0.210937 0.217492 0.226130 0.231453 0.241582 0.241615 0.253782 0.255687 0.273631 0.279753 0.285732 0.288452 0.297692 0.306774 0.308746 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1.933408 2.087924 2.109473 1.390822 1.451871 1.629863 1.466596 1.813645 1.645729 1.329361 1.450113 1.434658 1.477253 1.358883 1.471035 1.405209 1.744859 1.361038 1.128458 1.185069 1.256274 1.135049 1.040832 1.128005 1.148625 1.350744 1.215766 1.316537 1.311400 1.503445 1.624406 1.240507 1.085536 1.148614 1.747635 1.895702 1.897710 1.777663 1.840132 1.972386 1.992118 1.449171 1.357873 1.237015 1.302234 1.085727 1.838291 1.355971 1.218147 1.328967 1.235464 1.242648 1.059123 1.436137 1.059186 1.077709 1.022085 1.471288 1.123067 1.324804 1.303210 1.696768 1.533583 1.416287 1.428147 1.568840 1.502096 1.368754 1.447892 1.676261 1.523058 1.397784 1.291584 1.342111 1.393293 1.327810 1.368127 1.597979 1.606194 1.624218 1.399015 2.117682 1.311571 1.535886 2.369729 1.747410 1.520381 1.294190 2.693823 2.411965 2.021005 2.001174 2.404774 1.860680 1.945510 2.294421 2.426247 2.855858 2.417107 2.196766 2.250617 3.595624 2.548325 1.985885 2.310295 3.127116 2.005971 2.122929 2.169075 2.175491 2.358005 2.239599 2.168374 2.350917 2.635931 2.395286 2.640312 2.819273 2.505686 2.745006 2.942895 2.893182 2.872373 3.253951 3.200507 2.874830 2.941693 2.442887 2.849251 3.004852 2.569077 2.599572 2.735183 2.551604 2.570163 2.577024 2.639793 2.626971 2.606820 2.608180 2.641993 2.691248 2.961431 2.579292 2.804845 3.157762 3.614400 3.519005 3.809101 3.888031 3.150402 3.797648 3.965993 57.396256 57.398058 57.400102 57.410267 57.413663 57.395068 57.396876 57.375227 57.378349 80.071016 80.073985 80.075053 80.072621 80.072585 80.069614 6.781330800264D+02 PT1540.200S 2017-08-28T03:34:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N N N 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 -0.103710 -0.106177 -0.105830 -0.098165 -0.607913 -0.607865 -0.368650 -0.367296 -0.367549 -0.368264 0.128381 -0.691799 -0.691863 0.007100 0.007265 0.203489 0.243495 0.242743 0.203399 0.241151 0.198111 0.241581 0.198176 0.205475 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6PZ 6 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15914 0.83112 0.81587 0.70688 0.94917 0.97781 1.16384 0.03093 0.10507 0.38041 1.15962 0.83045 0.87231 0.72975 0.94774 1.05034 0.97116 0.00931 0.24371 0.33957 1.15962 0.83045 0.87231 0.72977 0.94842 1.04968 0.97114 0.01049 0.24250 0.33957 1.15966 0.83047 0.87770 0.71679 1.10351 0.89939 0.95795 0.31960 -0.02317 0.30860 1.15907 0.83135 0.82312 0.71875 0.98812 0.98578 1.18179 0.18100 0.21570 0.50929 1.15907 0.83135 0.82312 0.71875 0.98826 0.98565 1.18178 0.18099 0.21572 0.50929 1.17433 0.81421 0.73560 0.63228 0.90457 0.82065 0.90671 0.13788 0.07165 0.15184 1.17433 0.81421 0.73561 0.63223 0.90382 0.82126 0.90682 0.13751 0.07188 0.15193 1.17431 0.81428 0.72732 0.59879 0.91388 0.86472 0.87556 0.17515 0.07562 0.13568 1.17431 0.81428 0.72731 0.59883 0.91378 0.86484 0.87556 0.17488 0.07590 0.13569 1.17440 0.81435 0.78199 0.23055 0.87370 0.87341 0.79574 -0.04052 0.14147 0.19960 1.17426 0.81439 0.72443 0.68393 0.90126 0.88620 0.91409 0.19787 0.16991 0.21906 1.17426 0.81439 0.72443 0.68394 0.90114 0.88630 0.91410 0.19765 0.17012 0.21908 1.17445 0.81430 0.78580 0.21299 0.88507 0.86204 0.77958 0.19771 0.07246 0.17762 1.17445 0.81430 0.78580 0.21298 0.88515 0.86196 0.77958 0.19842 0.07174 0.17760 0.51552 0.28891 0.51001 0.24667 0.51002 0.24678 0.51553 0.28890 0.51195 0.25306 0.51407 0.29286 0.51195 0.25297 0.51407 0.29286 0.51084 0.28373 0.51044 0.27552 0.51078 0.26954 0.51084 0.28374 0.51044 0.27553 0.51078 0.26954 0.48926 0.18295 0.48969 0.18613 0.48926 0.18295 0.48969 0.18613 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 N N N N N N 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 -0.120226 -0.153970 -0.153951 -0.150501 -0.593973 -0.593978 -0.349718 -0.349600 -0.355302 -0.355367 0.155327 -0.685409 -0.685411 0.037989 0.038028 0.195572 0.243313 0.243192 0.195576 0.234990 0.193071 0.235084 0.193070 0.205427 0.214035 0.219683 0.205421 0.214027 0.219680 0.327791 0.324171 0.327791 0.324171 0.00000 -1.35055817e-01 2.55629405e-04 2.91882535e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3433 0.0006 0.0001 0.3433 -79.7537 -78.5266 -92.9886 0.0019 0.0069 4.5840 4.0026 5.2297 -9.2323 0.0019 0.0069 4.5840 67.7376 -0.2800 0.4922 57.8745 0.1087 0.1977 8.4497 -0.0303 0.0688 17.4592 -2803.9118 -2061.9891 -282.5622 1.4299 0.2986 0.4121 69.3710 0.0841 5.5574 -722.7421 -555.6108 -397.5471 60.1054 -0.1636 0.2725 0 -681.4188137 6.547E-9 1.709E-5 2.9758461,3.8881415,-6.8639876,0.0014067,0.0050953,3.408073 C01 [X(C9H18N6)] -0.1350558 0.0002556 0.0000292 @ -0.000061219 -0.000011537 0.000010578 -0.000062248 0.000012457 0.000012516 -0.000063854 -0.000007256 -0.000014952 0.000019747 0.000000506 0.000001433 0.000003935 0.000000650 -0.000000343 0.000003353 -0.000000295 0.000000824 0.000001940 -0.000012108 -0.000018004 0.000002887 0.000020822 0.000013435 0.000011809 -0.000025909 0.000018947 0.000006407 0.000025823 -0.000022030 0.000048882 -0.000000702 -0.000004417 -0.000004120 0.000016832 0.000000598 -0.000002255 -0.000015254 0.000000849 0.000062100 0.000014680 -0.000015945 0.000060051 -0.000015966 0.000013394 -0.000002219 -0.000001309 0.000000780 -0.000000800 0.000007156 -0.000000245 0.000002073 -0.000007102 0.000003402 -0.000003629 -0.000000798 -0.000004141 0.000001118 0.000002500 0.000002990 -0.000007108 0.000010453 -0.000011501 0.000001483 -0.000002647 -0.000001130 -0.000005546 -0.000010328 0.000012612 0.000001126 -0.000001854 0.000006640 0.000000256 -0.000000554 0.000003018 -0.000000850 -0.000007934 -0.000001341 0.000000876 0.000002122 -0.000006993 -0.000000695 -0.000000097 -0.000002901 -0.000001215 0.000008148 0.000001489 0.000000223 -0.000002915 0.000002927 -0.000006164 -0.000004801 0.000001843 0.000000013 0.000002701 -0.000002655 -0.000006357 0.000004519 -0.000001677 192.13649999999996 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000121256 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.13649999999996 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11570.inp" -scrdir="/scratch/" chk=000121256-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121256 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 14 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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| 0.000063 0.000018 0.006100 0.001355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.752293e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.4748935731 186 432 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13649999999996 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357638 0.000000 2.357598 2.444289 0.000000 4.136082 2.447016 2.447018 0.000000 4.696170 2.339918 4.111649 2.339147 0.000000 4.696131 4.111645 2.339920 2.339143 4.676568 0.000000 1.477646 2.770282 3.726425 5.052163 4.942873 6.026501 0.000000 1.477665 3.726410 2.770036 5.051985 6.026454 4.942577 2.542245 0.000000 2.523560 3.419200 4.543131 5.671936 5.336842 6.744372 1.547513 3.397453 0.000000 2.523619 4.542257 3.417109 5.669994 6.743196 5.334222 3.398185 1.547506 4.589733 0.000000 1.376380 1.379449 1.379463 2.759702 3.568931 3.568939 2.480362 2.480285 3.340137 3.339022 0.000000 3.882786 4.540274 5.990902 6.914580 6.161196 8.190021 2.558524 4.720301 1.543336 5.708134 4.708628 0.000000 3.882817 5.990009 4.537948 6.912262 8.188688 6.157814 4.721151 2.558463 5.708029 1.543352 4.707499 6.786528 0.000000 3.572789 1.368918 2.736755 1.373619 1.374914 3.554618 4.138479 4.792288 4.697107 5.514778 2.312235 5.784990 6.910846 0.000000 3.572764 2.736750 1.368923 1.373614 3.554616 1.374915 4.792374 4.138240 5.516161 4.694850 2.312242 6.912402 5.782290 2.297610 0.000000 2.101328 3.764273 4.416329 5.966780 5.933483 6.742394 1.107906 2.615468 2.189480 3.103061 3.315898 2.784058 4.287966 5.116625 5.586874 0.000000 2.104279 2.394236 3.945376 4.784915 4.288270 6.103526 1.103137 3.392715 2.175323 4.021767 2.602848 2.807309 5.467445 3.697774 4.789247 1.792176 0.000000 2.104384 3.945780 2.395076 4.785545 6.103960 4.289064 3.392510 1.103150 4.020510 2.175286 2.603386 5.466076 2.806718 4.789753 3.698531 3.654379 4.195740 0.000000 2.101264 4.416668 3.764646 5.967241 6.742809 5.933942 2.615033 1.107897 3.101859 2.189491 3.316203 4.286271 2.784413 5.587291 5.117073 2.463534 3.654084 1.792148 0.000000 2.767919 2.935836 4.302700 5.047624 4.585778 6.308683 2.163451 3.840953 1.105718 5.146236 3.129265 2.187697 6.328717 4.048303 5.062137 3.086667 2.482787 4.237150 3.748277 0.000000 2.749858 4.111377 4.701527 6.145278 6.133408 6.884909 2.183925 3.154652 1.108345 4.470917 3.716763 2.186185 5.343514 5.350422 5.783502 2.556276 3.089848 3.658504 2.578373 1.781114 0.000000 2.767619 4.300933 2.932670 5.044517 6.306469 4.582018 3.841322 2.163408 5.146020 1.105709 3.127341 6.328780 2.187672 5.059695 4.044853 3.749005 4.238058 2.483029 3.086648 5.532986 5.170846 0.000000 2.750322 4.701089 4.109577 6.143627 6.884173 6.130930 3.156066 2.183946 4.471710 1.108341 3.715995 5.344457 2.186221 5.782501 5.348409 2.580025 3.660701 3.089867 2.555976 5.171876 4.499424 1.781166 0.000000 4.196391 5.246585 6.475928 7.644641 7.019470 8.762052 2.833163 4.787255 2.202440 5.574118 5.234378 1.106941 6.519929 6.558963 7.519158 2.604461 3.197908 5.652943 4.212005 3.114813 2.552813 6.314785 5.069422 0.000000 4.205816 4.380931 6.188760 6.788084 5.710009 8.312590 2.815248 5.264084 2.197131 6.129478 4.830897 1.106341 7.350316 5.541982 6.974926 3.127364 2.612601 6.042026 5.014335 2.548674 3.110720 6.614233 5.676012 1.787102 0.000000 4.712045 5.248403 6.691861 7.519688 6.696213 8.810048 3.524316 5.484228 2.199382 6.600639 5.462000 1.104948 7.591288 6.403481 7.558208 3.807984 3.812717 6.111179 4.955656 2.538403 2.536323 7.251480 6.319848 1.786317 1.785904 0.000000 4.196674 6.475682 5.244941 7.643130 8.761511 7.016894 4.788380 2.833120 5.574247 2.202478 5.233800 6.520022 1.106939 7.518360 6.557049 4.214057 5.654564 3.197107 2.604852 6.314920 5.068787 3.114811 2.552890 6.130226 7.196773 7.251161 0.000000 4.205484 6.187463 4.378435 6.785444 8.310796 5.706420 5.264404 2.815096 6.128739 2.197084 4.829492 7.349664 1.106338 6.972983 5.539042 5.015633 6.042699 2.611824 3.127895 6.613459 5.674446 2.548526 3.110702 7.196109 7.958100 8.077678 1.787117 0.000000 4.712117 6.690681 5.245522 7.516618 8.808229 6.691764 5.485326 3.524275 6.600853 2.199402 5.460591 7.591768 1.104949 7.556138 6.399981 4.957540 6.112965 3.812252 3.808250 7.251709 6.319175 2.538414 2.536377 7.251583 8.078878 8.455641 1.786317 1.785910 0.000000 5.591652 3.262040 4.687495 2.506130 1.016076 4.765911 5.935226 6.856387 6.317275 7.532300 4.376456 7.151319 8.942463 2.067810 3.863675 6.922386 5.292971 6.835695 7.622013 5.522984 7.077868 7.004578 7.730886 8.027067 6.689381 7.644213 9.574739 8.993591 9.532577 0.000000 4.789498 2.514036 4.692459 3.263885 1.015926 5.573959 4.723898 6.216152 5.009359 6.960655 3.879704 5.607189 8.451499 2.069636 4.363554 5.693134 3.947712 6.441350 6.818637 4.279229 5.918061 6.639743 6.962434 6.483875 5.025457 6.117944 8.934052 8.681112 9.080095 1.776219 0.000000 5.591618 4.687487 3.262041 2.506123 4.765907 1.016076 6.856464 5.934938 7.533700 6.314653 4.376461 8.944118 7.147872 3.863672 2.067808 7.621564 6.835219 5.293723 6.922870 7.007063 7.731879 5.519240 7.075362 9.575559 8.995698 9.534841 8.024440 6.685718 7.639602 4.636195 5.738686 0.000000 4.789444 4.692455 2.514035 3.263881 5.573959 1.015927 6.216140 4.723567 6.961427 5.006623 3.879714 8.452328 5.603506 4.363555 2.069637 6.818274 6.441010 3.948526 5.693546 6.641470 6.962681 4.275495 5.915413 8.934120 8.682467 9.081248 6.480950 5.021588 6.113137 5.738690 6.422856 1.776223 0.000000 C9H18N6 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 0 192.13649999999996 AuxInfo=1/0/N:12,13,9,10,7,8,14,15,11,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:7.3,8.3,9.3,12.2,13.2,14.2/rA:33NN2N2N2NNCCCCC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s7;s8;s1s2s3;s9;s10;s2s4s5;s3s4s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6131752 0.4373329 0.2718041 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7342 LenP2D= 23922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.53D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -681.065613591089 -681.145725257706 -0.080111666618 -681.404338318803 -0.258613061096 -681.405285869475 -0.000947550672 -681.417464446039 -0.012178576564 -681.418801553712 -0.001337107673 -681.418834387628 -0.000032833916 -681.418836824673 -0.000002437045 -681.418813789231 0.000023035442 -681.418814020900 -0.000000231669 -681.418813954892 0.000000066008 -681.418814063437 -0.000000108545 -681.418814068032 -0.000000004595 -681.418814068098 -0.000000000066 -681.418814068091 0.000000000007 -681.418814068 15 6.781330760055e+02 -3.630201016799e+03 1.249174233152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 2818572288 MDV= 2667214833 LenX= 2667214833 LenY= 2667179796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.99D+02 1.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 9.46D+01 1.99D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 3.97D-01 8.17D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 2.12D-04 1.84D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 3.69D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 3.31D-12 1.95D-07. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 6.28D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.589 0.008 165.050 0.010 -13.323 92.680 316.201 0.022 278.083 0.028 -39.176 152.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265S 2017-08-28T03:37:07.000+02:00 -14.01521 -14.00488 -14.00488 -13.97193 -13.97147 -13.97146 -9.99275 -9.99275 -9.98599 -9.91796 -9.91794 -9.88573 -9.88571 -9.88048 -9.88046 -0.93070 -0.87148 -0.85859 -0.80965 -0.77528 -0.76822 -0.70613 -0.69005 -0.62383 -0.62352 -0.58401 -0.55709 -0.53344 -0.52310 -0.51466 -0.48367 -0.46446 -0.44445 -0.42509 -0.40774 -0.40204 -0.39832 -0.39210 -0.39209 -0.37379 -0.35864 -0.33744 -0.33221 -0.31942 -0.31746 -0.31574 -0.30194 -0.29616 -0.29008 -0.28908 -0.27921 -0.27872 -0.20340 -0.19644 -0.19419 -0.19379 -0.17656 -0.01619 -0.01607 0.07649 0.08010 0.08934 0.09104 0.09630 0.10380 0.10869 0.11083 0.12245 0.12673 0.13834 0.14132 0.14488 0.15125 0.17354 0.17850 0.18170 0.18293 0.18649 0.18910 0.19389 0.20163 0.20380 0.21094 0.21749 0.22613 0.23145 0.24158 0.24162 0.25378 0.25569 0.27363 0.27975 0.28573 0.28845 0.29769 0.30677 0.30875 0.31792 0.32824 0.33505 0.33518 0.34624 0.35721 0.36572 0.36958 0.37294 0.39437 0.40404 0.41301 0.42092 0.42924 0.43384 0.43873 0.44448 0.46706 0.46938 0.49156 0.51287 0.52856 0.53113 0.54774 0.55441 0.57331 0.57874 0.60275 0.62594 0.66401 0.67325 0.69771 0.73290 0.75056 0.76075 0.77784 0.78573 0.80357 0.83636 0.84692 0.86242 0.87888 0.88016 0.90924 0.93554 0.93899 0.94408 0.97043 0.97695 0.99261 1.00494 1.03873 1.06445 1.06584 1.07463 1.07733 1.10263 1.11636 1.12706 1.13837 1.14518 1.18116 1.20538 1.21999 1.25221 1.27399 1.29498 1.35600 1.37106 1.42464 1.48307 1.51616 1.54841 1.56038 22.40665 22.47022 22.47923 22.52092 22.52785 22.60932 22.62401 22.66524 22.67882 31.46341 31.47211 31.52337 31.54351 31.56829 31.60359 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 N N N N N N 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 -0.120224 -0.153969 -0.153948 -0.150502 -0.593974 -0.593978 -0.349706 -0.349599 -0.355304 -0.355367 0.155316 -0.685413 -0.685414 0.037992 0.038027 0.195569 0.243310 0.243192 0.195575 0.234989 0.193072 0.235084 0.193070 0.205427 0.214036 0.219684 0.205421 0.214028 0.219680 0.327791 0.324172 0.327791 0.324171 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 N N N N N N C C C C C C C C C -0.120224 -0.153969 -0.153948 -0.150502 0.057989 0.057985 0.089173 0.089167 0.072757 0.072787 0.155316 -0.046266 -0.046284 0.037992 0.038027 0.00000 1.35050081e-01 5.25066669e-05 1.52025785e-05 1.86589491e+02 8.15075039e-03 1.65050166e+02 9.90152557e-03 -1.33231182e+01 9.26799172e+01 -7.3179 -0.0006 -0.0001 0.0003 3.3345 4.1627 34.4227 34.7377 45.6552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3500 34.6381 45.6030 66.6950 86.4991 88.9052 161.8595 192.9817 194.0583 200.7682 216.2420 225.0247 244.5786 277.4207 284.4760 314.9124 368.1639 372.4754 434.2573 447.0598 487.4988 535.8323 536.1418 553.6946 563.3791 616.6947 636.4090 705.9705 706.1397 740.9824 743.6738 790.6246 847.5050 864.6630 880.6120 884.0360 895.7296 902.2942 979.8202 1007.9816 1050.4669 1051.0803 1097.7408 1105.4241 1110.6125 1115.1606 1121.2769 1204.4532 1211.5698 1258.1691 1267.4306 1277.5191 1298.2798 1298.6390 1310.6645 1314.6770 1356.9422 1365.6034 1389.3559 1389.8744 1412.6405 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