Gaussian 09 GINC-KIMIK2025 CBGUSER 000254843 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.13869999999986 0 1 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000254843.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254843 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 15 16 18 10 12 9 13 11 25 12 14 15 15 16 14 18 17 18 17 28 29 11 12 19 11 13 20 21 22 23 24 16 26 17 27 1.461 1.47 1.4524 1.478 1.4017 0.9905 1.4671 1.4024 1.4438 1.3325 1.407 1.3725 1.3623 1.3831 1.3682 1.3678 1.0082 1.0089 1.5642 1.561 1.0971 1.5721 1.5442 1.0907 1.1065 1.114 1.0973 1.0996 1.4389 1.0828 1.4274 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 11 12 12 14 15 14 17 17 17 28 2 2 2 11 11 12 1 1 1 11 11 13 3 3 3 9 9 10 1 1 1 4 4 9 2 2 2 10 10 23 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 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 12 13 25 14 15 15 16 18 18 28 29 29 11 12 19 12 19 19 11 13 20 13 20 20 9 10 21 10 21 21 4 9 22 9 22 22 10 23 24 23 24 24 6 16 16 5 26 26 14 17 17 8 16 16 7 27 27 106.6573 106.597 111.1356 129.1208 124.7892 105.8825 105.8935 113.6364 118.7581 120.8172 120.319 118.8568 102.4342 104.8942 107.5331 100.9645 120.0831 118.8974 101.7061 105.0239 107.0387 101.6391 120.0525 119.2102 114.8646 114.4565 104.9901 91.3672 116.336 115.0155 106.4287 102.9802 105.9012 115.7407 110.3696 114.3247 102.9881 106.3629 106.3494 115.1262 113.7248 111.2537 130.0247 105.6807 124.277 112.243 120.7946 126.9616 110.2716 132.6501 117.0783 118.5483 118.8074 122.6442 127.4425 116.6816 115.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 13 13 13 9 9 9 25 25 25 14 14 14 15 15 15 12 12 15 15 12 12 14 14 16 16 15 15 18 18 14 14 18 18 17 17 28 28 29 29 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 13 13 13 20 20 20 1 1 1 11 11 11 20 20 20 4 4 6 6 5 5 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 11 13 20 4 9 22 11 12 19 10 23 24 9 10 21 1 9 22 1 9 22 6 16 6 16 5 26 5 26 4 26 14 17 4 16 7 27 8 16 6 27 7 16 7 16 3 10 21 3 10 21 3 10 21 1 4 22 1 4 22 1 4 22 3 9 21 3 9 21 3 9 21 2 23 24 2 23 24 2 23 24 5 17 5 17 7 8 7 8 38.6469 -66.954 165.403 -125.2386 -3.0556 117.2885 38.3408 -66.7403 165.7833 -3.037 -124.4954 116.8287 -32.6942 71.1726 -161.7645 118.1237 4.4118 -127.409 -55.8844 -169.5963 58.5829 4.9765 -176.5264 179.8629 -1.6401 176.8178 -2.8829 1.6478 -178.0528 -0.8811 178.7971 -0.209 179.7143 178.4178 0.169 -0.075 179.8025 -179.7343 0.1194 -0.0681 -179.9464 -0.4101 179.7421 -179.4394 0.7128 62.7918 -55.0797 -174.0126 170.9006 53.029 -65.9039 -56.171 -174.0425 67.0245 72.5276 -171.7923 -41.8503 -33.6417 82.0385 -148.0195 -167.2821 -51.6019 78.3401 -174.3185 -56.0954 63.9599 -66.0805 52.1427 172.198 67.9325 -173.8443 -53.7891 72.7102 -171.9803 -41.93 -32.9402 82.3692 -147.5805 -167.4449 -52.1355 77.9149 1.2085 -178.7282 179.8157 -0.1209 -179.9519 -0.1044 -0.0327 179.8147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7722 LenP2D= 25970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.77D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00649 0.00716 0.01034 0.01429 0.01620 0.01671 0.01724 0.01873 0.01954 0.02094 0.02115 0.02120 0.02132 0.02846 0.03243 0.03615 0.03855 0.04453 0.04757 0.04924 0.05097 0.05293 0.05543 0.06223 0.06335 0.06686 0.08143 0.08350 0.08915 0.09621 0.10529 0.10740 0.11507 0.13586 0.14412 0.15056 0.15910 0.15983 0.16018 0.16689 0.19000 0.20052 0.20531 0.23191 0.23572 0.23821 0.24878 0.25080 0.25364 0.25691 0.26569 0.26764 0.28814 0.31779 0.32675 0.32942 0.33178 0.33572 0.33654 0.33897 0.34387 0.34468 0.34729 0.35337 0.35817 0.37404 0.38627 0.40039 0.40800 0.43783 0.44862 0.45582 0.46192 0.46348 0.48020 0.49461 0.51054 0.51757 0.52348 0.54407 RFO step: Lambda=-8.59443816D-08. 1 2 0.00034221 0.00000011 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.82694 2.85742 2.84285 2.87636 2.73826 1.87893 2.75142 2.66098 2.66949 2.53144 2.66299 2.57855 2.58578 2.60039 2.58285 2.58405 1.92372 1.92354 2.92937 2.92556 2.06990 2.94766 2.91367 2.07124 2.07159 2.08961 2.08573 2.08277 2.68538 2.05662 2.69463 2.06716 1.82161 1.81851 1.89070 2.27782 2.15293 1.84987 1.81357 1.95479 2.06409 2.07680 2.09329 2.11308 1.76441 1.84359 1.89603 1.81465 2.06677 2.04679 1.78107 1.88215 1.89044 1.77944 2.06109 2.04575 1.98486 2.01081 1.88168 1.59998 1.98862 1.99050 1.93101 1.79109 1.88102 2.06829 1.87271 1.91229 1.79101 1.89234 1.90243 1.98573 1.95447 1.93049 2.25358 1.83260 2.19666 1.98228 2.11706 2.18380 1.94640 2.29829 2.03846 2.07603 2.07465 2.13251 2.23770 2.02481 2.02067 0.72665 -1.13960 2.91351 -2.35419 -0.13122 1.88648 0.70505 -1.18129 2.89199 -0.07441 -2.18038 2.00021 -0.48498 1.33037 -2.70774 1.56925 -0.49111 -2.66630 -1.48416 2.73866 0.56347 0.09310 -3.07595 -3.12508 -0.01095 3.08135 -0.05016 0.00946 -3.12205 -0.00344 3.12762 -0.00398 3.12739 3.11607 0.00720 -0.00191 3.13910 -3.13869 0.00127 -0.00214 3.14003 -0.00163 -3.14154 -3.13838 0.00489 1.05854 -1.01097 -3.05863 2.96744 0.89794 -1.14972 -1.00872 -3.07822 1.15730 1.33798 -2.81270 -0.65701 -0.51191 1.62059 -2.50690 -2.83045 -0.69795 1.45774 -3.03100 -0.98377 1.06227 -1.08616 0.96107 3.00711 1.18286 -3.05309 -1.00705 1.29070 -2.95214 -0.74705 -0.57670 1.46365 -2.61444 -2.85521 -0.81486 1.39023 0.00960 -3.12344 3.12491 -0.00813 -3.12765 0.01226 0.00330 -3.13998 0.00003 -0.00003 0.00001 -0.00003 -0.00008 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00007 -0.00005 -0.00006 0.00000 0.00000 0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00007 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00012 0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 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-0.00014 -0.00014 -0.00019 0.00021 0.00019 0.00023 0.00024 0.00022 0.00025 0.00022 0.00020 0.00024 -0.00012 -0.00007 -0.00002 0.00003 0.00004 0.00010 -0.00002 0.00004 0.00012 -0.00017 0.00003 -0.00011 -0.00021 -0.00001 0.00019 -0.00013 0.00014 -0.00002 -0.00007 0.00001 -0.00010 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00014 -0.00015 0.00001 0.00009 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00005 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00014 -0.00006 -0.00002 0.00005 0.00013 -0.00002 0.00007 0.00000 -0.00007 -0.00005 0.00008 -0.00016 0.00002 0.00011 -0.00001 -0.00007 0.00007 -0.00018 -0.00001 0.00001 0.00016 -0.00003 0.00006 -0.00012 -0.00009 0.00003 0.00018 0.00023 0.00006 -0.00012 -0.00025 -0.00026 0.00036 0.00004 -0.00003 0.00003 -0.00015 0.00021 -0.00009 0.00009 0.00006 -0.00014 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00013 0.00015 0.00002 0.00003 -0.00011 0.00027 0.00012 0.00008 0.00014 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-0.00004 0.00004 0.00012 -0.00002 0.00005 -0.00003 -0.00003 -0.00008 0.00017 -0.00011 0.00001 0.00009 -0.00006 -0.00009 0.00003 -0.00012 0.00001 0.00003 0.00012 -0.00004 0.00011 -0.00010 -0.00010 -0.00001 0.00015 0.00014 0.00005 -0.00009 -0.00030 -0.00021 0.00044 0.00008 -0.00008 -0.00001 -0.00012 0.00023 -0.00009 0.00009 0.00006 -0.00014 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00025 0.00027 0.00017 0.00003 -0.00022 0.00026 0.00036 0.00033 0.00036 -0.00037 -0.00024 -0.00008 -0.00135 -0.00143 -0.00123 0.00046 0.00050 0.00031 -0.00011 -0.00008 -0.00026 -0.00052 -0.00008 -0.00003 0.00041 0.00024 0.00029 -0.00023 -0.00018 -0.00006 -0.00012 0.00034 0.00019 0.00057 0.00004 -0.00027 0.00047 -0.00021 -0.00019 0.00035 -0.00038 0.00004 0.00001 0.00013 0.00011 -0.00010 -0.00016 -0.00028 0.00006 -0.00001 -0.00012 0.00005 -0.00001 -0.00013 0.00010 0.00014 -0.00001 0.00013 0.00016 0.00002 0.00005 0.00009 -0.00005 -0.00003 -0.00010 -0.00012 -0.00002 -0.00009 -0.00011 0.00017 0.00011 0.00009 0.00015 0.00005 0.00001 0.00024 0.00013 0.00010 0.00010 0.00000 -0.00004 -0.00048 -0.00035 -0.00005 0.00007 0.00016 0.00018 0.00000 0.00003 2.82703 2.85723 2.84281 2.87620 2.73799 1.87892 2.75161 2.66090 2.66965 2.53142 2.66294 2.57856 2.58570 2.60039 2.58284 2.58405 1.92369 1.92351 2.92953 2.92548 2.06993 2.94774 2.91364 2.07122 2.07156 2.08962 2.08569 2.08279 2.68542 2.05658 2.69466 2.06719 1.82159 1.81847 1.89055 2.27802 2.15281 1.84983 1.81361 1.95491 2.06407 2.07686 2.09326 2.11306 1.76433 1.84376 1.89593 1.81465 2.06686 2.04672 1.78098 1.88218 1.89031 1.77945 2.06112 2.04587 1.98482 2.01092 1.88158 1.59988 1.98861 1.99065 1.93115 1.79114 1.88094 2.06799 1.87250 1.91272 1.79108 1.89227 1.90242 1.98561 1.95470 1.93040 2.25367 1.83266 2.19652 1.98225 2.11706 2.18383 1.94637 2.29827 2.03850 2.07603 2.07466 2.13250 2.23769 2.02482 2.02067 0.72691 -1.13934 2.91369 -2.35416 -0.13144 1.88674 0.70541 -1.18097 2.89235 -0.07478 -2.18061 2.00013 -0.48633 1.32894 -2.70897 1.56972 -0.49061 -2.66599 -1.48427 2.73858 0.56321 0.09258 -3.07603 -3.12512 -0.01054 3.08159 -0.04987 0.00924 -3.12223 -0.00351 3.12750 -0.00365 3.12759 3.11664 0.00724 -0.00218 3.13957 -3.13891 0.00108 -0.00179 3.13965 -0.00159 -3.14153 -3.13825 0.00500 1.05844 -1.01113 -3.05891 2.96750 0.89793 -1.14985 -1.00867 -3.07823 1.15717 1.33808 -2.81257 -0.65702 -0.51178 1.62075 -2.50688 -2.83040 -0.69787 1.45768 -3.03103 -0.98386 1.06216 -1.08619 0.96098 3.00700 1.18303 -3.05298 -1.00696 1.29085 -2.95209 -0.74703 -0.57646 1.46379 -2.61435 -2.85511 -0.81486 1.39019 0.00913 -3.12380 3.12486 -0.00806 -3.12749 0.01244 0.00330 -3.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.001554 0.000342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.563283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 15 16 18 10 12 9 13 11 25 12 14 15 15 16 14 18 17 18 17 28 29 11 12 19 11 13 20 21 22 23 24 16 26 17 27 1.496 1.5121 1.5044 1.5221 1.449 0.9943 1.456 1.4081 1.4126 1.3396 1.4092 1.3645 1.3683 1.3761 1.3668 1.3674 1.018 1.0179 1.5502 1.5481 1.0953 1.5598 1.5418 1.0961 1.0962 1.1058 1.1037 1.1022 1.421 1.0883 1.4259 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 11 12 12 14 15 14 17 17 17 28 2 2 2 11 11 12 1 1 1 11 11 13 3 3 3 9 9 10 1 1 1 4 4 9 2 2 2 10 10 23 4 4 6 4 4 5 5 5 14 7 7 8 6 6 7 1 2 3 4 4 4 5 6 7 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 12 13 25 14 15 15 16 18 18 28 29 29 11 12 19 12 19 19 11 13 20 13 20 20 9 10 21 10 21 21 4 9 22 9 22 22 10 23 24 23 24 24 6 16 16 5 26 26 14 17 17 8 16 16 7 27 27 104.3705 104.1932 108.3289 130.5093 123.3539 105.9896 103.9097 112.001 118.2636 118.9919 119.9367 121.0708 101.093 105.6298 108.6346 103.9715 118.4173 117.2722 102.0479 107.8393 108.3141 101.9542 118.0919 117.2127 113.7238 115.2107 107.8123 91.672 113.9397 114.0473 110.6387 102.6218 107.7748 118.504 107.2986 109.566 102.6171 108.4234 109.0011 113.7739 111.9831 110.6089 129.1208 105.0 125.8592 113.5763 121.2985 125.1225 111.5204 131.6822 116.7951 118.9477 118.8686 122.1837 128.211 116.013 115.7761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 12 12 12 10 10 10 13 13 13 9 9 9 25 25 25 14 14 14 15 15 15 12 12 15 15 12 12 14 14 16 16 15 15 18 18 14 14 18 18 17 17 28 28 29 29 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 13 13 13 20 20 20 1 1 1 11 11 11 20 20 20 4 4 6 6 5 5 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 18 18 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 11 13 20 4 9 22 11 12 19 10 23 24 9 10 21 1 9 22 1 9 22 6 16 6 16 5 26 5 26 4 26 14 17 4 16 7 27 8 16 6 27 7 16 7 16 3 10 21 3 10 21 3 10 21 1 4 22 1 4 22 1 4 22 3 9 21 3 9 21 3 9 21 2 23 24 2 23 24 2 23 24 5 17 5 17 7 8 7 41.6342 -65.2944 166.932 -134.8854 -7.5184 108.0872 40.3963 -67.6832 165.6989 -4.2635 -124.9263 114.6036 -27.7873 76.2245 -155.142 89.9116 -28.1385 -152.7678 -85.0362 156.9137 32.2843 5.3343 -176.2388 -179.0541 -0.6272 176.5485 -2.8741 0.5422 -178.8803 -0.1973 179.1994 -0.2282 179.1865 178.5375 0.4125 -0.1095 179.8573 -179.8339 0.0727 -0.1227 179.9105 -0.0935 -179.9969 -179.8162 0.2804 60.6497 -57.9241 -175.2464 170.0218 51.4479 -65.8744 -57.7952 -176.3691 66.3086 76.6609 -161.156 -37.6441 -29.3301 92.8531 -143.635 -162.1729 -39.9898 83.5221 -173.6636 -56.3656 60.8638 -62.2327 55.0653 172.2947 67.773 -174.9291 -57.6997 73.9514 -169.145 -42.8027 -33.0424 83.8611 -149.7966 -163.5917 -46.6881 79.6542 0.5502 -178.9601 179.0443 -0.466 -179.2012 0.7023 0.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13869999999986 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.818237 0.000000 3.647506 2.839432 0.000000 2.352234 3.741700 4.460341 0.000000 4.155045 6.041504 6.427972 2.305772 0.000000 4.206022 4.379896 4.087777 2.515149 3.648058 0.000000 6.148710 6.808942 6.227512 4.128665 3.785938 2.448373 0.000000 6.789719 8.169595 7.862463 4.716384 3.120732 4.231626 2.364798 0.000000 2.372430 1.452355 2.501113 2.564804 4.842455 2.966701 5.378106 6.762578 0.000000 1.460954 2.365328 2.502216 3.393950 5.334669 4.518595 6.641755 7.632277 2.244029 0.000000 2.353276 2.352539 1.401744 3.125831 5.128996 3.319286 5.516988 6.886240 1.564220 1.572109 0.000000 1.469985 2.389884 3.717555 1.467072 3.701040 3.213281 5.305935 6.157167 1.561006 2.350837 2.410887 0.000000 2.385052 1.477978 2.902028 4.176840 6.337388 5.226491 7.560412 8.706663 2.349474 1.544178 2.415685 2.788086 0.000000 3.503972 4.445173 4.563023 1.402370 2.335143 1.372477 2.749774 3.724666 3.047994 4.222325 3.441687 2.591366 5.077020 0.000000 2.973939 4.968947 5.708191 1.443822 1.332468 3.624277 4.545788 4.367548 3.934039 4.279667 4.330788 2.579540 5.171671 2.271450 0.000000 4.408549 5.799566 5.845483 2.264467 1.406989 2.485669 2.419352 2.452553 4.437191 5.318028 4.700696 3.707298 6.307991 1.438892 2.186756 0.000000 5.714093 6.871924 6.574869 3.599871 2.595885 2.864913 1.383113 1.367847 5.450716 6.465416 5.619204 4.980995 7.476049 2.444973 3.596884 1.427432 0.000000 5.474331 5.694409 5.077888 3.653223 4.113677 1.362345 1.368229 3.609467 4.299040 5.768538 4.493070 4.543350 6.546039 2.288884 4.485701 2.729702 2.367697 0.000000 3.394319 2.067111 2.912647 2.921611 5.072521 2.527737 4.957682 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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 1.13240 0.85929 0.94915 0.90060 1.14698 1.10856 1.16006 0.32255 0.33758 0.31147 1.13240 0.85928 0.94655 0.91495 0.97714 1.15760 1.27672 0.18509 0.35083 0.44815 1.13227 0.85949 0.94376 0.89403 1.17754 1.14071 1.15019 0.37868 0.34498 0.40224 1.15924 0.83093 0.82951 0.71603 0.98377 1.00082 1.08860 0.09503 0.15426 0.33036 1.15979 0.83030 0.88594 0.76730 1.00314 1.02528 0.88400 0.07960 0.21753 0.22186 1.15970 0.83034 0.88064 0.74404 1.07686 0.96685 0.89881 0.17727 0.10483 0.21172 1.15972 0.83040 0.88387 0.73050 1.06983 0.92791 0.93773 0.18812 0.04319 0.29433 1.15904 0.83135 0.82181 0.73046 0.98506 1.03159 1.14822 0.21072 0.24289 0.44359 1.17444 0.81393 0.74633 0.60861 0.75940 0.94043 0.85405 0.01736 0.26282 0.04677 1.17447 0.81399 0.75146 0.55553 0.82388 0.89089 0.83393 0.05481 0.18201 0.08147 1.17442 0.81409 0.74647 0.52673 0.89352 0.81576 0.85215 0.17200 0.03839 0.11339 1.17450 0.81401 0.75308 0.57911 0.75083 0.82482 0.94502 0.04206 0.04528 0.15371 1.17440 0.81410 0.74827 0.61132 0.87447 0.80306 0.91957 0.09259 0.12742 0.21406 1.17430 0.81408 0.76493 0.28829 0.86699 0.88596 0.82834 0.06880 0.03937 0.14146 1.17446 0.81418 0.78287 0.43963 0.86654 0.83815 0.84606 0.09483 0.12376 0.19308 1.17421 0.81403 0.75187 0.38478 0.91471 0.84852 0.87303 0.02410 0.12043 0.18446 1.17442 0.81409 0.77758 0.25246 0.87569 0.86245 0.80597 0.08261 0.02442 0.16499 1.17447 0.81424 0.78207 0.47718 0.83163 0.92270 0.79677 0.20619 0.15571 0.19792 0.50661 0.16693 0.51571 0.21442 0.51054 0.19030 0.51066 0.21868 0.51808 0.24387 0.51395 0.23365 0.48202 0.15623 0.51178 0.21349 0.51055 0.24757 0.49117 0.17515 0.49180 0.16595 -0.9411 1.6483 -1.1880 2.2392 -83.0322 -107.3840 -108.6119 3.2443 1.7006 1.2033 16.6438 -7.7079 -8.9359 3.2443 1.7006 1.2033 46.1343 -23.4223 -39.3720 0.6085 40.9324 12.8671 6.0113 11.8773 -0.4029 10.6889 -3392.9150 -894.7855 -637.2238 94.5902 -52.2911 -148.2940 150.8187 -32.4785 189.4670 -865.5048 -893.6986 -249.2614 78.6169 -36.2303 -87.8570 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 0 238.13869999999986 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916452 0.000000 3.724012 2.808608 0.000000 2.440956 3.775969 4.667651 0.000000 4.376479 6.021266 6.864072 2.302990 0.000000 3.894997 4.661455 4.100816 2.503872 3.651508 0.000000 5.940939 7.051151 6.469898 4.115283 3.776424 2.460516 0.000000 6.766223 8.271406 8.286970 4.688972 3.093195 4.234888 2.363240 0.000000 2.388758 1.504370 2.511990 2.582249 4.861448 3.159304 5.551509 6.857014 0.000000 1.495954 2.391519 2.541309 3.533674 5.672939 4.267495 6.563581 7.782289 2.230958 0.000000 2.375938 2.358702 1.449026 3.307801 5.511989 3.186858 5.606398 7.174358 1.550156 1.559836 0.000000 1.512080 2.432038 3.771887 1.455987 3.677508 3.216788 5.303556 6.125203 1.548139 2.376358 2.441016 0.000000 2.455275 1.522104 2.895426 4.253508 6.465689 5.253398 7.641199 8.813105 2.388056 1.541848 2.409707 2.827543 0.000000 3.402197 4.613083 4.780302 1.408130 2.339734 1.364512 2.731653 3.700771 3.177600 4.230275 3.570307 2.601202 5.161382 0.000000 3.279392 4.869097 6.048436 1.412634 1.339580 3.592436 4.518132 4.338348 3.876382 4.624877 4.658999 2.525292 5.265583 2.252610 0.000000 4.412562 5.879983 6.194010 2.244546 1.409192 2.480523 2.412792 2.445460 4.511255 5.461860 4.959178 3.680965 6.402017 1.421041 2.165153 0.000000 5.635540 7.015872 6.925880 3.581713 2.586823 2.868060 1.376069 1.367422 5.567962 6.541233 5.841270 4.962608 7.572924 2.424786 3.574027 1.425939 0.000000 5.167768 5.996080 5.164373 3.636287 4.101367 1.368337 1.366786 3.601651 4.501211 5.546143 4.424187 4.546198 6.594678 2.265648 4.447664 2.712100 2.354334 0.000000 3.395120 2.125080 2.893363 2.865397 4.949251 2.969221 5.250166 6.658854 1.095346 3.292195 2.284480 2.269485 3.344424 3.163154 4.132068 4.456372 5.371509 4.188901 0.000000 2.114154 3.402545 2.991281 4.329614 6.299991 4.894409 7.060408 8.283041 3.289391 1.096053 2.290095 3.332671 2.263678 4.916554 5.328200 6.074585 7.077481 6.066041 4.318476 0.000000 2.663301 3.368957 2.067182 3.154663 5.119016 2.447995 4.740431 6.415432 2.232448 2.242411 1.096238 2.764315 3.417628 3.029778 4.493215 4.371626 5.083096 3.559335 2.736377 2.695637 0.000000 2.128373 2.488746 4.536205 2.073667 3.932284 4.171274 6.115390 6.671692 2.183132 3.014768 3.336066 1.105773 2.973908 3.399703 2.638506 4.257319 5.619329 5.464325 2.768164 3.974129 3.823284 0.000000 3.442627 2.144029 2.832998 5.272725 7.517318 5.978539 8.411273 9.743423 3.160526 2.228800 2.890466 3.871577 1.103718 6.066073 6.344444 7.364527 8.466519 7.275339 3.985262 2.609557 3.923502 4.048128 0.000000 2.599593 2.150335 3.991030 4.479612 6.524739 5.920012 8.210539 9.129187 3.088725 2.205512 3.355003 3.060988 1.102153 5.593454 5.241125 6.695138 7.970089 7.278858 4.043545 2.768934 4.275245 2.866621 1.813642 0.000000 4.037993 2.323902 0.994286 4.963204 7.226446 4.665309 7.079471 8.829285 2.494964 2.852042 1.998606 3.908529 2.652428 5.239736 6.312604 6.657438 7.471433 5.786454 2.774698 3.451853 2.857503 4.469012 2.441441 3.730479 0.000000 3.402568 4.962876 6.533313 2.185704 2.157874 4.589041 5.601774 5.250650 4.263532 4.818821 5.141673 2.793738 5.252508 3.288124 1.088315 3.226307 4.610627 5.518060 4.635557 5.506984 5.154042 2.505333 6.355897 5.002013 6.697518 0.000000 5.833705 6.403637 5.139715 4.562497 5.194422 2.093294 2.089265 4.450787 4.963537 5.966414 4.686981 5.283619 7.002372 3.258932 5.488658 3.805713 3.323781 1.093894 4.582544 6.421306 3.799059 6.244627 7.549012 7.799034 5.797660 6.543835 0.000000 7.624915 9.069798 8.872533 5.591376 4.108099 4.792241 2.546260 1.017987 7.620364 8.557454 7.850371 7.002696 9.629445 4.487595 5.335574 3.356282 2.062893 3.904888 7.361723 9.022829 7.024823 7.601353 10.518780 10.007206 9.451730 6.264351 4.563197 0.000000 6.868370 8.492564 8.788306 4.785146 2.801799 4.842791 3.288035 1.017891 7.153716 8.024128 7.581326 6.239243 8.999422 4.054175 4.135064 2.654841 2.072479 4.422429 7.021744 8.533911 6.901227 6.650187 9.986955 9.195859 9.286829 4.902289 5.349609 1.772558 0.000000 1.0081202 0.2683398 0.2277436 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= 197 197 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7698 LenP2D= 25838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -885.759624808352 -885.734303875037 0.025320933315 -885.917217671691 -0.182913796654 -885.913104640922 0.004113030769 -885.950255158960 -0.037150518039 -885.955029528727 -0.004774369767 -885.955433758099 -0.000404229372 -885.955464034862 -0.000030276763 -885.955469346127 -0.000005311266 -885.955410235586 0.000059110541 -885.955410241309 -0.000000005723 -885.955410478816 -0.000000237507 -885.955410561446 -0.000000082629 -885.955410572760 -0.000000011315 -885.955410573327 -0.000000000567 -885.955410573438 -0.000000000111 -885.955410573411 0.000000000026 -885.955410573448 -0.000000000037 -885.955410573 18 8.823487140544e+02 -4.791508825954e+03 1.662656294061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70255825e-01 6.48502914e-01 -4.67378913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000749025 0.023398488 -0.003389315 -0.008211099 -0.019448256 -0.009397298 -0.014566260 -0.020650748 0.018125305 0.011805126 0.007541984 -0.003336732 0.008229098 0.006053936 0.000735672 -0.008581688 0.001578064 -0.004545916 0.001962578 0.002534158 -0.000825131 -0.004723427 0.000752535 -0.001607496 0.015543496 0.006290388 -0.002896734 -0.000508007 -0.004906985 -0.001860655 0.007962921 0.012249350 -0.006330975 0.013158250 -0.002167398 -0.004723677 -0.011382303 0.002619053 0.004341652 0.015468207 -0.002570875 0.003072899 -0.007316756 -0.023633440 0.005301849 -0.013500236 -0.003371308 -0.002014193 -0.002075491 -0.006025843 0.002306995 0.003645787 0.001903291 0.000769817 0.003713468 0.005086216 0.003640605 -0.003951228 -0.001645423 0.004663261 -0.002514523 0.002681694 -0.008802540 0.003933779 -0.006998330 0.004917568 -0.006494128 0.003265968 0.003135139 -0.002867030 0.006942318 0.003640248 0.000419176 -0.001194741 -0.000947541 -0.000788992 0.002863927 -0.001289650 -0.000446193 0.006310060 -0.003151521 0.004668599 -0.007069737 0.004757001 -0.001834099 0.007611653 -0.004288637 0.023633440 0.007754188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.965703830479 -885.965825182396 -0.000121351918 -885.965822656904 0.000002525492 -885.965826727985 -0.000004071081 -885.966105063393 -0.000278335408 -885.966104315088 0.000000748306 -885.966105504549 -0.000001189461 -885.966105564358 -0.000000059809 -885.966105590198 -0.000000025840 -885.966105590466 -0.000000000268 -885.966105590554 -0.000000000088 -885.966105590581 -0.000000000026 -885.966105591 12 8.821253980658e+02 -4.770434843167e+03 1.652231859833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791734 -18.789535 -18.772247 -14.081471 -14.031921 -14.017221 -14.010492 -14.004050 -10.017092 -10.003113 -9.987955 -9.982227 -9.978178 -9.971780 -9.968679 -9.964940 -9.962258 -9.946928 -0.994815 -0.967435 -0.943153 -0.927549 -0.911258 -0.870276 -0.838047 -0.801582 -0.722330 -0.712475 -0.707398 -0.651131 -0.616900 -0.601668 -0.568960 -0.558442 -0.543504 -0.524725 -0.508924 -0.498284 -0.481813 -0.471008 -0.463204 -0.446292 -0.432559 -0.421584 -0.412307 -0.404075 -0.398282 -0.386082 -0.380375 -0.362903 -0.360031 -0.358718 -0.329445 -0.328354 -0.302551 -0.284319 -0.270568 -0.267605 -0.255661 -0.251508 -0.242216 -0.234486 -0.219365 -0.208255 -0.206769 -0.071549 -0.049422 -0.024206 0.008734 0.025790 0.052089 0.056242 0.059353 0.080630 0.087488 0.092388 0.097994 0.104163 0.111853 0.115228 0.120794 0.130518 0.134412 0.145922 0.150818 0.155373 0.170930 0.173928 0.182149 0.191006 0.207361 0.208231 0.217956 0.222070 0.230487 0.240706 0.249176 0.254713 0.262776 0.270868 0.277201 0.286782 0.294007 0.305387 0.311282 0.322260 0.325055 0.334900 0.338737 0.344045 0.349612 0.356712 0.366654 0.372189 0.381591 0.391604 0.393899 0.399129 0.409198 0.420839 0.425995 0.430099 0.449751 0.455128 0.462631 0.485623 0.494466 0.513992 0.518574 0.551096 0.556340 0.581668 0.600163 0.603021 0.612959 0.620165 0.652655 0.667115 0.673252 0.689287 0.705626 0.726836 0.741125 0.769630 0.788442 0.808846 0.813320 0.823088 0.832332 0.845566 0.849737 0.866888 0.895937 0.909363 0.924479 0.944217 0.956290 0.966707 0.989040 0.999626 1.008028 1.021497 1.041894 1.046666 1.071722 1.073195 1.119733 1.130243 1.136849 1.166289 1.193781 1.206821 1.242761 1.246045 1.287654 1.317030 1.377093 1.433086 1.460890 1.471958 1.528578 1.723911 1.760874 1.821633 22.340018 22.411075 22.451067 22.489756 22.504355 22.547811 22.564455 22.580326 22.619923 22.705139 31.442208 31.471825 31.516984 31.536295 31.557757 41.503576 41.526415 41.553112 29.118365 29.117469 29.117838 22.044269 22.045831 22.047080 22.045708 22.046269 15.959380 15.956456 15.953077 15.955124 15.956972 15.957633 15.956395 15.957696 15.957804 15.951033 2.053130 1.893840 2.474240 2.656827 1.875322 1.959279 2.078776 2.125972 1.751314 1.875597 1.917273 1.736418 1.752221 1.717919 1.713590 1.671463 1.612371 1.400361 1.369841 1.505208 1.580555 1.563266 1.624433 1.476029 1.277014 1.559568 1.578591 1.512439 1.462647 1.536522 1.618059 1.448228 1.390330 1.422407 2.255971 1.413289 2.129652 2.211561 1.985825 1.775053 2.156858 1.672086 1.969884 2.254984 2.196921 1.962813 1.742355 1.778113 1.929329 1.979555 2.050503 2.245214 1.801615 1.463432 1.944575 1.730012 1.528163 2.059086 1.938272 1.350987 1.456244 1.738630 1.734844 1.806435 1.902894 1.627301 1.847722 1.670065 2.041961 1.816853 1.889649 1.835249 1.733383 1.672617 1.304430 1.914647 1.944585 1.697937 1.841457 1.566406 1.640972 1.531849 1.253911 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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 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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 1.13251 0.85919 0.95686 0.91907 1.11779 1.11128 1.14370 0.31816 0.35844 0.31596 1.13252 0.85921 0.95342 0.93123 0.96714 1.18973 1.20935 0.21960 0.38836 0.41850 1.13235 0.85942 0.94708 0.91220 1.18198 1.11276 1.14443 0.39881 0.35721 0.39705 1.15921 0.83096 0.83080 0.69851 0.97826 1.05042 1.05938 0.07599 0.22442 0.25872 1.15983 0.83025 0.88851 0.77930 1.01447 0.96942 0.91713 0.09108 0.23526 0.19465 1.15973 0.83031 0.88348 0.75113 1.08762 0.94166 0.90710 0.19202 0.16270 0.14114 1.15972 0.83039 0.88471 0.72824 1.06591 0.92265 0.94972 0.16272 0.12885 0.22646 1.15905 0.83135 0.82118 0.73892 0.97191 1.07820 1.10593 0.19781 0.33016 0.37351 1.17446 0.81394 0.74459 0.60729 0.75153 0.92564 0.86780 0.03798 0.23948 0.08759 1.17448 0.81398 0.74953 0.55454 0.80886 0.84098 0.88986 0.05048 0.11532 0.15902 1.17443 0.81403 0.74582 0.54271 0.88940 0.77784 0.88745 0.16387 0.01255 0.11968 1.17448 0.81403 0.75064 0.57300 0.76656 0.85350 0.90545 0.04000 0.06927 0.10050 1.17444 0.81412 0.74620 0.62011 0.88229 0.84184 0.85423 0.10404 0.16751 0.14928 1.17428 0.81403 0.76713 0.26893 0.87310 0.87261 0.84617 0.06014 0.08597 0.08982 1.17442 0.81418 0.78207 0.42807 0.86742 0.83628 0.86081 0.10502 0.15185 0.17288 1.17420 0.81400 0.75267 0.38317 0.92081 0.85881 0.86503 0.02545 0.16118 0.14575 1.17441 0.81407 0.77854 0.24560 0.88085 0.83638 0.83190 0.06782 0.07129 0.12931 1.17447 0.81422 0.78307 0.47208 0.83512 0.87349 0.84543 0.20348 0.17375 0.18528 0.51165 0.18828 0.51354 0.21645 0.50898 0.15931 0.51308 0.24285 0.51309 0.24655 0.51241 0.24267 0.48101 0.15955 0.51117 0.21972 0.51505 0.23631 0.48628 0.17836 0.48635 0.16771 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.232968 -0.269055 -0.443290 -0.166674 -0.079902 -0.056892 -0.059373 -0.608012 -0.250301 -0.157057 -0.127781 -0.047439 -0.354060 0.147819 -0.193001 -0.101076 0.169824 -0.360391 0.300070 0.270017 0.331710 0.244066 0.240355 0.244919 0.359442 0.269108 0.248639 0.335362 0.345940 0.00000 -9.37957619e-02 5.93229682e-01 -7.39687056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2384 1.5078 -1.8801 2.4218 -83.2590 -108.8274 -108.5341 0.6470 0.5407 1.6591 16.9479 -8.6206 -8.3273 0.6470 0.5407 1.6591 60.4230 -26.5572 -32.9592 2.2817 39.3528 -3.6839 3.9315 12.7500 -16.6519 1.6254 -3477.1774 -822.8501 -707.0924 -25.1607 -108.4677 -202.8347 204.8970 -48.9633 205.8682 -889.3370 -979.6573 -254.2638 97.6759 4.1964 -139.1350 0 -885.9661056 6.858E-9 3.162E-5 12.6003227,-6.4091958,-6.1911269,0.4810505,0.4020288,1.2335167 C01 [X(C10H11N5O3)] -0.0937958 0.5932297 -0.7396871 @ 0.000043134 -0.000006715 -0.000029476 -0.000033158 -0.000013449 0.000019532 0.000050677 0.000044156 -0.000010996 0.000032630 -0.000057167 0.000092119 0.000008716 -0.000031735 -0.000002979 0.000055160 -0.000015670 0.000009171 0.000002712 -0.000004300 -0.000010765 0.000011528 0.000004344 0.000005019 0.000048372 0.000043491 0.000004311 -0.000088487 -0.000041028 0.000000369 -0.000038944 -0.000038027 0.000057080 -0.000107642 -0.000005062 -0.000005980 0.000055052 0.000001508 -0.000012516 -0.000039057 0.000001856 -0.000083927 -0.000000677 0.000024589 -0.000053925 0.000003473 0.000029706 0.000013069 0.000008082 -0.000000166 0.000003814 -0.000042080 0.000064732 0.000042921 0.000006186 -0.000010600 -0.000001338 0.000012467 0.000008932 -0.000011795 -0.000008756 -0.000016345 -0.000002559 0.000014659 0.000024157 -0.000006522 0.000014846 -0.000001785 0.000002964 -0.000013911 -0.000021344 -0.000024399 0.000005525 0.000022190 0.000008421 0.000004874 -0.000012787 0.000000900 0.000005259 -0.000009012 0.000000680 -0.000006513 0.000015426 -0.000006719 -0.000004126 0.000000107 0.000003524 238.13869999999986 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000254843 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13869999999986 0 1 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23522.inp" -scrdir="/scratch/" chk=000254843-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 000254843 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000235 0.000057 0.084728 0.032141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.1114208051 202 476 202 65 65 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 29 29 29 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 0 238.13869999999986 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916452 0.000000 3.724012 2.808608 0.000000 2.440956 3.775969 4.667651 0.000000 4.376479 6.021266 6.864073 2.302990 0.000000 3.894997 4.661456 4.100817 2.503872 3.651507 0.000000 5.940940 7.051152 6.469899 4.115283 3.776424 2.460516 0.000000 6.766223 8.271406 8.286970 4.688972 3.093194 4.234887 2.363239 0.000000 2.388758 1.504371 2.511990 2.582249 4.861448 3.159304 5.551509 6.857013 0.000000 1.495954 2.391519 2.541310 3.533674 5.672939 4.267495 6.563582 7.782288 2.230958 0.000000 2.375939 2.358703 1.449026 3.307801 5.511989 3.186858 5.606398 7.174358 1.550157 1.559836 0.000000 1.512080 2.432039 3.771887 1.455986 3.677508 3.216788 5.303556 6.125203 1.548139 2.376359 2.441017 0.000000 2.455275 1.522104 2.895426 4.253508 6.465689 5.253398 7.641199 8.813104 2.388057 1.541848 2.409707 2.827543 0.000000 3.402197 4.613083 4.780302 1.408130 2.339734 1.364511 2.731653 3.700771 3.177599 4.230276 3.570307 2.601202 5.161382 0.000000 3.279392 4.869098 6.048437 1.412634 1.339580 3.592436 4.518133 4.338347 3.876382 4.624877 4.659000 2.525292 5.265584 2.252610 0.000000 4.412563 5.879983 6.194011 2.244546 1.409192 2.480523 2.412792 2.445459 4.511255 5.461860 4.959178 3.680965 6.402017 1.421041 2.165153 0.000000 5.635540 7.015873 6.925881 3.581713 2.586823 2.868060 1.376068 1.367422 5.567962 6.541234 5.841271 4.962608 7.572924 2.424787 3.574027 1.425939 0.000000 5.167768 5.996080 5.164374 3.636288 4.101367 1.368337 1.366787 3.601652 4.501211 5.546143 4.424187 4.546199 6.594678 2.265649 4.447665 2.712100 2.354334 0.000000 3.395120 2.125081 2.893363 2.865397 4.949251 2.969221 5.250166 6.658854 1.095346 3.292195 2.284480 2.269485 3.344424 3.163153 4.132068 4.456372 5.371509 4.188901 0.000000 2.114155 3.402545 2.991281 4.329614 6.299991 4.894410 7.060409 8.283041 3.289391 1.096053 2.290095 3.332671 2.263678 4.916554 5.328201 6.074585 7.077482 6.066042 4.318476 0.000000 2.663302 3.368957 2.067182 3.154663 5.119016 2.447995 4.740431 6.415431 2.232447 2.242411 1.096238 2.764315 3.417628 3.029777 4.493215 4.371626 5.083096 3.559335 2.736376 2.695637 0.000000 2.128372 2.488747 4.536205 2.073667 3.932283 4.171273 6.115390 6.671691 2.183132 3.014768 3.336066 1.105772 2.973908 3.399702 2.638506 4.257318 5.619329 5.464325 2.768163 3.974129 3.823284 0.000000 3.442627 2.144028 2.832998 5.272724 7.517318 5.978539 8.411273 9.743422 3.160527 2.228800 2.890465 3.871577 1.103718 6.066073 6.344445 7.364527 8.466519 7.275339 3.985262 2.609558 3.923502 4.048128 0.000000 2.599593 2.150335 3.991030 4.479611 6.524740 5.920012 8.210540 9.129186 3.088725 2.205512 3.355002 3.060988 1.102153 5.593453 5.241125 6.695138 7.970090 7.278858 4.043544 2.768934 4.275245 2.866621 1.813641 0.000000 4.037994 2.323902 0.994286 4.963204 7.226446 4.665309 7.079471 8.829285 2.494964 2.852042 1.998606 3.908529 2.652428 5.239736 6.312605 6.657438 7.471434 5.786454 2.774698 3.451853 2.857503 4.469011 2.441441 3.730479 0.000000 3.402567 4.962876 6.533313 2.185703 2.157875 4.589040 5.601774 5.250650 4.263531 4.818820 5.141672 2.793737 5.252507 3.288124 1.088315 3.226307 4.610627 5.518060 4.635557 5.506984 5.154041 2.505332 6.355896 5.002013 6.697518 0.000000 5.833705 6.403638 5.139714 4.562497 5.194422 2.093295 2.089266 4.450788 4.963537 5.966414 4.686981 5.283619 7.002372 3.258932 5.488658 3.805713 3.323781 1.093894 4.582544 6.421306 3.799059 6.244627 7.549011 7.799034 5.797660 6.543835 0.000000 7.624915 9.069799 8.872533 5.591376 4.108098 4.792241 2.546260 1.017988 7.620364 8.557454 7.850371 7.002696 9.629445 4.487595 5.335573 3.356281 2.062892 3.904888 7.361723 9.022829 7.024823 7.601353 10.518779 10.007206 9.451730 6.264351 4.563197 0.000000 6.868370 8.492565 8.788307 4.785147 2.801798 4.842791 3.288035 1.017892 7.153716 8.024129 7.581326 6.239243 8.999422 4.054175 4.135064 2.654841 2.072479 4.422430 7.021744 8.533911 6.901228 6.650187 9.986956 9.195860 9.286829 4.902290 5.349610 1.772558 0.000000 C10H11N5O3 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 0 238.13869999999986 AuxInfo=1/0/N:13,18,15,10,16,11,9,17,14,12,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:29OOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s2;s1;s3s9s10;s1s4s9;s2s10;s4s6;s4s5;s5s14;s7s8s16;s6s7;s9;s10;s11;s12;s13;s13;s3;s15;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0081201 0.2683398 0.2277436 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= 8515 NPrTT= 44367 LenC2= 7698 LenP2D= 25838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -885.776689855671 -885.749234614675 0.027455240996 -885.929609432152 -0.180374817477 -885.927014460775 0.002594971376 -885.959941049274 -0.032926588498 -885.965471817289 -0.005530768015 -885.965857942344 -0.000386125055 -885.965884530841 -0.000026588497 -885.965889278760 -0.000004747919 -885.966067798659 -0.000178519899 -885.966067915467 -0.000000116808 -885.966068047489 -0.000000132022 -885.966068177815 -0.000000130326 -885.966068191076 -0.000000013260 -885.966068191889 -0.000000000814 -885.966068192019 -0.000000000130 -885.966068192011 0.000000000007 -885.966068191997 0.000000000015 -885.966068192 18 8.821254974913e+02 -4.770434793776e+03 1.652231807288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388094. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 3.93D+02 1.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 2.00D+02 2.26D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 8.79D-01 8.77D-02. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 8.59D-04 2.17D-03. 76 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.46D-07 2.60D-05. 11 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 1.06D-11 3.12D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 2.01D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.175 -4.843 150.264 -1.725 0.977 84.698 371.456 -3.805 307.851 -12.028 2.117 147.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.900S 2018-02-13T21:58:43.000+01:00 -18.79172 -18.78954 -18.77225 -14.08147 -14.03192 -14.01722 -14.01049 -14.00405 -10.01710 -10.00312 -9.98795 -9.98223 -9.97818 -9.97177 -9.96868 -9.96494 -9.96225 -9.94693 -0.99481 -0.96744 -0.94316 -0.92755 -0.91126 -0.87028 -0.83805 -0.80158 -0.72233 -0.71248 -0.70739 -0.65113 -0.61690 -0.60167 -0.56896 -0.55844 -0.54350 -0.52473 -0.50892 -0.49828 -0.48181 -0.47101 -0.46320 -0.44629 -0.43256 -0.42158 -0.41231 -0.40407 -0.39828 -0.38608 -0.38038 -0.36290 -0.36003 -0.35872 -0.32944 -0.32835 -0.30255 -0.28432 -0.27057 -0.26760 -0.25566 -0.25151 -0.24222 -0.23448 -0.21937 -0.20826 -0.20677 -0.07155 -0.04943 -0.02421 0.00873 0.02578 0.05209 0.05624 0.05934 0.08063 0.08750 0.09238 0.09800 0.10416 0.11184 0.11522 0.12079 0.13052 0.13442 0.14593 0.15082 0.15536 0.17093 0.17393 0.18215 0.19100 0.20736 0.20822 0.21795 0.22208 0.23049 0.24069 0.24918 0.25471 0.26278 0.27087 0.27720 0.28678 0.29401 0.30540 0.31127 0.32227 0.32505 0.33491 0.33871 0.34403 0.34962 0.35671 0.36665 0.37220 0.38157 0.39161 0.39390 0.39915 0.40924 0.42083 0.42598 0.43009 0.44976 0.45513 0.46264 0.48559 0.49449 0.51399 0.51857 0.55108 0.55633 0.58166 0.60016 0.60302 0.61295 0.62018 0.65265 0.66711 0.67327 0.68928 0.70562 0.72682 0.74107 0.76965 0.78846 0.80886 0.81332 0.82308 0.83232 0.84556 0.84974 0.86689 0.89596 0.90935 0.92452 0.94423 0.95629 0.96673 0.98905 0.99961 1.00802 1.02150 1.04190 1.04668 1.07173 1.07319 1.11975 1.13029 1.13685 1.16627 1.19378 1.20682 1.24277 1.24605 1.28765 1.31701 1.37710 1.43310 1.46088 1.47196 1.52858 1.72390 1.76087 1.82163 22.34001 22.41107 22.45106 22.48976 22.50436 22.54781 22.56446 22.58032 22.61992 22.70513 31.44221 31.47183 31.51699 31.53629 31.55776 41.50358 41.52641 41.55312 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 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.232922 -0.269078 -0.443342 -0.166754 -0.079990 -0.056911 -0.059337 -0.607985 -0.250529 -0.157111 -0.127452 -0.047464 -0.354128 0.148014 -0.193006 -0.101022 0.169738 -0.360414 0.300122 0.269988 0.331677 0.244070 0.240360 0.244955 0.359423 0.269139 0.248657 0.335363 0.345940 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 O O O N N N N N C C C C C C C C C C -0.232922 -0.269078 -0.083919 -0.166754 -0.079990 -0.056911 -0.059337 0.073318 0.049594 0.112877 0.204225 0.196606 0.131187 0.148014 0.076133 -0.101022 0.169738 -0.111756 0.00000 3.71666785e-02 -9.40299711e-01 -1.48712045e-01 2.06175070e+02 -4.84293772e+00 1.50263934e+02 -1.72530452e+00 9.76895185e-01 8.46979365e+01 -24.0853 -0.0008 -0.0002 0.0004 3.6746 6.6067 12.0954 53.2038 86.5896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9546 52.9754 86.5550 136.4611 158.7679 203.3392 213.1439 233.0745 266.9464 278.7390 326.6128 336.4722 350.8952 426.2015 463.4793 511.3122 522.9836 526.1585 547.9642 550.1728 563.0284 594.0320 646.0873 655.0350 667.5528 700.2248 724.3677 778.1818 791.0550 794.1869 802.8214 821.6095 831.6971 832.5780 863.3525 887.5132 932.5995 948.5976 960.0443 969.0011 1004.0013 1011.6166 1020.3033 1034.8882 1046.4905 1110.9412 1151.9848 1160.1724 1177.6193 1196.2826 1216.7151 1220.4639 1233.3485 1254.5505 1264.1592 1271.1574 1280.3370 1303.4704 1305.7071 1318.0483 1350.6572 1379.4360 1381.0576 1393.2074 1438.3716 1463.0237 1466.7908 1543.3171 1579.8848 1634.0304 3023.4087 3026.2179 3098.0421 3138.4627 3148.2319 3158.3784 3167.9657 3230.2425 3510.9164 3538.9891 3693.7938 6.1999 5.5750 6.1118 5.9813 6.6134 5.5355 4.7621 4.6719 5.0591 4.5692 5.0797 5.4713 4.1137 3.1102 1.1907 8.8232 1.4212 3.1706 4.2824 1.0867 4.1700 6.3835 4.4258 5.8129 8.7740 6.9950 5.6030 5.0997 3.8888 5.8437 4.3462 2.3570 3.8671 3.5173 7.7211 3.7524 1.4294 2.8552 2.5540 3.8054 2.0019 2.1744 2.4071 2.3292 3.4258 1.3592 2.4108 2.3204 1.9414 1.8188 1.5131 1.3654 1.7461 1.7746 2.0295 1.5179 1.4393 4.8246 1.5076 5.2670 2.3214 1.4399 1.3059 3.9594 2.8905 3.9510 1.0946 6.6455 1.8877 2.7743 1.0586 1.0855 1.1095 1.0889 1.0905 1.0943 1.0922 1.0987 1.0652 1.0443 1.1056 0.0013 0.0092 0.0270 0.0656 0.0982 0.1348 0.1275 0.1495 0.2124 0.2092 0.3193 0.3650 0.2984 0.3329 0.1507 1.3591 0.2290 0.5172 0.7576 0.1938 0.7788 1.3272 1.0885 1.4695 2.3037 2.0207 1.7322 1.8195 1.4338 2.1716 1.6504 0.9375 1.5760 1.4365 3.3908 1.7414 0.7325 1.5137 1.3869 2.1052 1.1889 1.3111 1.4764 1.4697 2.2105 0.9883 1.8850 1.8402 1.5863 1.5336 1.3198 1.1983 1.5649 1.6456 1.9109 1.4450 1.3901 4.8296 1.5143 5.3911 2.4951 1.6143 1.4675 4.5281 3.5235 4.9827 1.3875 9.3258 2.7761 4.3644 5.7012 5.8572 6.2741 6.3194 6.3683 6.4317 6.4582 6.7547 7.7365 7.7064 8.8879 0.1741 1.7887 0.9425 1.8215 2.8091 5.4556 5.8617 11.9765 3.5712 8.6463 18.0750 7.2880 1.5601 5.4829 94.9667 4.0678 216.3673 55.1997 3.7279 0.7694 0.7019 6.7975 43.2251 10.0878 6.0201 4.9154 36.8633 5.5109 36.6714 18.5169 48.3375 6.1100 4.2745 98.8769 12.8700 60.7823 11.5914 19.5222 0.5748 106.5438 4.9060 0.7477 8.8768 12.5461 123.2679 10.7479 5.9338 10.9807 10.3393 66.0600 13.7937 29.9704 96.2907 7.7528 44.3511 13.4786 9.2876 45.8659 4.5053 51.5479 154.6988 12.7711 19.9245 10.8144 62.5423 40.8877 4.5847 60.6894 31.8630 622.7843 49.3584 21.2038 16.0162 1.1991 14.8672 0.5173 12.4881 0.1786 11.1190 134.3200 51.3755 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.16 -0.09 -0.05 0.16 -0.06 -0.08 0.00 0.25 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