Gaussian 09 GINC-KIMIK2025 CBGUSER 000299106 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.20309999999984 0 1 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21308.inp" -scrdir="/scratch/" chk=000299106.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 000299106 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 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 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 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 19 20 20 20 18 20 13 14 12 27 11 28 15 29 7 8 14 16 17 17 19 18 19 12 13 21 14 22 15 23 24 25 26 17 18 30 31 32 33 1.7404 1.798 1.4654 1.4156 1.4256 0.9847 1.4129 0.9933 1.4274 0.9813 1.352 1.3588 1.5111 1.3642 1.3721 1.3882 1.3304 1.326 1.4113 1.5553 1.5471 1.1183 1.5524 1.1113 1.5382 1.1096 1.1217 1.1036 1.1106 1.483 1.4335 1.1041 1.0997 1.098 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 18 13 12 11 15 7 7 8 6 6 17 18 4 4 4 12 12 13 3 3 3 11 11 14 2 2 2 11 11 15 2 2 2 6 6 12 5 5 5 13 13 25 7 7 17 8 8 9 1 1 10 9 9 10 1 1 1 31 31 32 1 2 3 4 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 27 28 29 8 14 14 16 17 19 19 12 13 21 13 21 21 11 14 22 14 22 22 11 15 23 15 23 23 6 12 24 12 24 24 13 25 26 25 26 26 17 18 18 9 16 16 10 16 16 10 30 30 31 32 33 32 33 33 104.645 111.1954 110.3004 111.8303 110.8253 116.1645 122.7585 121.014 104.525 104.5239 115.1601 118.9555 111.0077 111.9348 103.4867 105.4071 112.9089 112.2819 111.4461 103.538 110.1646 104.7409 112.0119 114.5645 107.6225 104.0923 105.9206 113.0151 112.1446 113.2831 106.7215 108.2545 106.6319 110.2036 109.2256 115.3962 110.231 110.6559 103.4812 111.6974 111.2351 109.2447 107.8208 135.8436 116.3354 131.0871 106.9653 121.947 121.7624 117.6337 120.6038 126.9979 118.5489 114.4532 111.9761 108.1399 111.9882 108.8163 107.0378 108.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 14 14 14 13 13 13 27 27 27 28 28 28 29 29 29 8 14 7 14 7 7 7 8 8 8 6 6 6 6 19 19 17 17 19 19 18 18 4 4 4 13 13 13 21 21 21 4 4 4 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 2 2 2 11 11 11 23 23 23 7 7 18 18 7 7 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 20 20 20 13 13 13 14 14 14 12 12 12 11 11 11 15 15 15 7 7 8 8 14 14 14 14 14 14 16 16 17 17 17 17 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 10 16 31 32 33 11 15 23 6 12 24 11 14 22 12 13 21 13 25 26 16 16 17 17 2 12 24 2 12 24 17 18 9 16 8 16 10 30 1 16 9 30 3 14 22 3 14 22 3 14 22 2 15 23 2 15 23 2 15 23 2 6 24 2 6 24 2 6 24 5 25 26 5 25 26 5 25 26 8 9 8 9 1 10 1 10 0.023 -179.9641 -60.2358 179.8828 60.0086 9.45 129.6286 -110.675 102.1033 -16.5041 -141.2438 75.4847 -172.4431 -49.4909 -59.1446 58.3359 179.4622 -67.7472 56.3099 173.2208 0.2045 177.3394 -0.2166 -177.4053 -70.9472 46.3798 174.1373 106.0522 -136.6208 -8.8633 -0.1024 179.7239 -179.6009 0.1307 179.8614 0.1639 -0.1259 179.8955 -179.9741 0.0126 0.0389 -179.9818 -137.8331 110.8566 -13.8957 100.7749 -10.5354 -135.2878 -22.1429 -133.4533 101.7944 -119.3321 126.3059 -3.2279 1.4553 -112.9067 117.5595 124.7731 10.4111 -119.1227 -100.2962 143.3309 19.059 16.5904 -99.7825 135.9456 139.7097 23.3368 -100.9351 -162.1437 74.4029 -47.9539 -45.6711 -169.1244 68.5187 83.2792 -40.1741 -162.531 -0.0187 179.7429 -179.8837 -0.1221 0.2003 -179.787 -179.9842 0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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= 11325 NPrTT= 57749 LenC2= 9716 LenP2D= 30907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.07D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00276 0.00355 0.00397 0.00935 0.00991 0.01110 0.01162 0.01290 0.01460 0.01649 0.01696 0.01801 0.02028 0.02174 0.02248 0.02512 0.03282 0.03580 0.04197 0.04655 0.04997 0.05130 0.05282 0.05401 0.05910 0.06145 0.06378 0.06755 0.07366 0.07814 0.08485 0.10055 0.10380 0.10448 0.11546 0.13633 0.13711 0.13985 0.15935 0.16000 0.16002 0.16021 0.16222 0.16490 0.17263 0.18576 0.19575 0.20983 0.21559 0.22809 0.23225 0.24671 0.24912 0.25011 0.25048 0.25127 0.25411 0.26648 0.27672 0.28551 0.28955 0.29278 0.31137 0.31611 0.31757 0.32023 0.32507 0.32594 0.32658 0.33266 0.33284 0.33704 0.33712 0.33923 0.34731 0.37305 0.39340 0.41250 0.41570 0.41860 0.43164 0.45583 0.46642 0.47352 0.49062 0.49708 0.50508 0.51089 0.52220 0.57109 0.57817 0.58615 RFO step: Lambda=-7.92074260D-07. 1 2 3 0.00182682 0.00000298 0.00000000 0.00000313 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.40571 3.55733 2.84462 2.74125 2.77247 1.87118 2.74849 1.90248 2.77817 1.87190 2.60731 2.58659 2.81590 2.59463 2.61922 2.59934 2.55079 2.54991 2.62711 2.95062 2.92420 2.08337 2.92613 2.09134 2.91420 2.08928 2.07982 2.09356 2.08001 2.73212 2.70807 2.06654 2.07556 2.07957 2.07564 1.74590 1.91786 1.90533 1.89984 1.91132 2.04694 2.12463 2.10866 1.78596 1.78475 1.96769 2.07894 1.95795 1.98180 1.84202 1.80110 1.95507 1.92924 1.97148 1.81802 1.95033 1.81377 1.93284 1.97092 1.85539 1.87412 1.86777 1.99291 1.92031 1.94619 1.90972 1.87295 1.92228 1.95997 1.84027 1.95887 1.93480 1.95342 1.84019 1.91308 1.91796 1.90291 1.90713 2.32900 2.04704 2.21445 1.89996 2.16877 2.11319 2.10037 2.06963 2.23429 2.04010 2.00880 1.91103 1.83670 1.91120 1.94276 1.91778 1.94257 0.00157 -3.14009 -1.05290 3.14050 1.05086 -0.17800 1.96186 -2.22977 1.96309 -0.16782 -2.30487 1.10352 3.06021 -1.08980 -0.83056 1.20322 -2.96419 -1.18434 0.95749 3.02409 0.00795 3.06746 -0.00930 -3.06961 -1.21490 0.86294 3.00128 1.84174 -2.36361 -0.22527 -0.00299 3.13228 -3.13374 0.00650 3.14157 0.00153 -0.00321 3.13999 -3.13966 0.00200 0.00151 3.14152 -2.71549 1.60840 -0.51279 1.42793 -0.53136 -2.65255 -0.64750 -2.60680 1.55520 -1.68264 2.53759 0.33391 0.44112 -1.62184 2.45766 2.53439 0.47142 -1.73226 -1.62698 2.55694 0.48719 0.44107 -1.65820 2.55524 2.53666 0.43739 -1.63236 -3.13885 0.97929 -1.11165 -1.08660 3.03154 0.94060 1.10351 -1.06154 3.13071 -0.00230 3.13798 -3.13874 0.00154 0.00345 -3.13821 3.13834 -0.00332 -0.00007 -0.00003 -0.00008 0.00017 -0.00004 -0.00006 -0.00011 -0.00010 0.00003 -0.00005 0.00009 -0.00008 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00004 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00010 -0.00013 0.00001 -0.00017 0.00015 0.00002 0.00008 0.00020 0.00002 0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00006 0.00005 0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00004 0.00002 0.00009 -0.00002 -0.00005 -0.00007 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00010 -0.00010 0.00000 0.00004 -0.00006 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00004 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00007 -0.00001 0.00006 -0.00012 -0.00003 0.00003 0.00004 -0.00002 -0.00005 0.00008 -0.00008 -0.00009 0.00001 0.00002 0.00000 0.00002 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1.86820 1.99285 1.91995 1.94620 1.91014 1.87276 1.92138 1.96003 1.84072 1.95902 1.93487 1.95335 1.84040 1.91328 1.91774 1.90271 1.90709 2.32920 2.04687 2.21483 1.89959 2.16876 2.11331 2.10009 2.06978 2.23427 2.04016 2.00876 1.91126 1.83667 1.91144 1.94262 1.91761 1.94246 0.00090 -3.13950 -1.05345 3.14001 1.05039 -0.17777 1.96203 -2.22945 1.96276 -0.16835 -2.30492 1.10450 3.06122 -1.08859 -0.82847 1.20512 -2.96194 -1.18970 0.95238 3.01882 0.00710 3.06737 -0.00957 -3.07066 -1.21794 0.85997 2.99884 1.83946 -2.36581 -0.22695 -0.00142 3.13307 -3.13360 0.00775 -3.14105 0.00082 -0.00196 3.13872 -3.13864 0.00178 0.00069 -3.14001 -2.71609 1.60764 -0.51341 1.42761 -0.53185 -2.65290 -0.64834 -2.60780 1.55434 -1.68248 2.53787 0.33452 0.44132 -1.62152 2.45832 2.53465 0.47181 -1.73154 -1.62614 2.55734 0.48687 0.44172 -1.65798 2.55473 2.53711 0.43741 -1.63306 -3.13858 0.97946 -1.11121 -1.08621 3.03182 0.94115 1.10336 -1.06179 3.13073 -0.00418 3.13717 -3.13998 0.00138 0.00370 -3.13673 3.13775 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000044 0.008987 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415546e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 19 20 20 20 18 20 13 14 12 27 11 28 15 29 7 8 14 16 17 17 19 18 19 12 13 21 14 22 15 23 24 25 26 17 18 30 31 32 33 1.8022 1.8825 1.5053 1.4506 1.4671 0.9902 1.4544 1.0068 1.4701 0.9906 1.3797 1.3688 1.4901 1.373 1.386 1.3755 1.3498 1.3494 1.3902 1.5614 1.5474 1.1025 1.5484 1.1067 1.5421 1.1056 1.1006 1.1079 1.1007 1.4458 1.4331 1.0936 1.0983 1.1005 1.0984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 18 13 12 11 15 7 7 8 6 6 17 18 4 4 4 12 12 13 3 3 3 11 11 14 2 2 2 11 11 15 2 2 2 6 6 12 5 5 5 13 13 25 7 7 17 8 8 9 1 1 10 9 9 10 1 1 1 31 31 32 1 2 3 4 5 6 6 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 27 28 29 8 14 14 16 17 19 19 12 13 21 13 21 21 11 14 22 14 22 22 11 15 23 15 23 23 6 12 24 12 24 24 13 25 26 25 26 26 17 18 18 9 16 16 10 16 16 10 30 30 31 32 33 32 33 33 100.0327 109.8854 109.1673 108.8529 109.5106 117.2809 121.7321 120.8171 102.3281 102.2587 112.7405 119.1142 112.1822 113.5485 105.54 103.1957 112.0172 110.5373 112.9574 104.1647 111.7459 103.9215 110.7435 112.9256 106.306 107.379 107.0152 114.1856 110.0255 111.5085 109.4188 107.3121 110.1388 112.2978 105.4398 112.235 110.8561 111.9227 105.4352 109.6116 109.8908 109.029 109.2704 133.442 117.2868 126.8787 108.8596 124.2616 121.0767 120.3423 118.581 128.0155 116.8889 115.0956 109.4942 105.2352 109.5034 111.3117 109.8806 111.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 20 20 18 18 18 14 14 14 13 13 13 27 27 27 28 28 28 29 29 29 8 14 7 14 7 7 7 8 8 8 6 6 6 6 19 19 17 17 19 19 18 18 4 4 4 13 13 13 21 21 21 4 4 4 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 2 2 2 11 11 11 23 23 23 7 7 18 18 7 7 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 18 18 20 20 20 13 13 13 14 14 14 12 12 12 11 11 11 15 15 15 7 7 8 8 14 14 14 14 14 14 16 16 17 17 17 17 19 19 18 18 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 10 16 31 32 33 11 15 23 6 12 24 11 14 22 12 13 21 13 25 26 16 16 17 17 2 12 24 2 12 24 17 18 9 16 8 16 10 30 1 16 9 30 3 14 22 3 14 22 3 14 22 2 15 23 2 15 23 2 15 23 2 6 24 2 6 24 2 6 24 5 25 26 5 25 26 5 25 26 8 9 8 9 1 10 1 0.0901 -179.9138 -60.3266 179.9376 60.2096 -10.1984 112.4063 -127.7562 112.4767 -9.6151 -132.0593 63.2269 175.3371 -62.4409 -47.5874 68.9393 -169.8358 -67.8576 54.8604 173.2675 0.4556 175.7526 -0.5331 -175.8757 -69.6086 49.4426 171.9606 105.524 -135.4248 -12.9068 -0.1716 179.4667 -179.5501 0.3722 -180.001 0.0878 -0.184 179.9082 -179.889 0.1148 0.0866 -180.0042 -155.5861 92.1545 -29.3806 81.8146 -30.4448 -151.9799 -37.099 -149.3584 89.1065 -96.4079 145.393 19.1314 25.2743 -92.9248 140.8136 145.2097 27.0106 -99.251 -93.219 146.5018 27.9141 25.2713 -95.0079 146.4044 145.3398 25.0606 -93.5271 -179.843 56.109 -63.6929 -62.2576 173.6944 53.8925 63.2263 -60.8218 179.3763 -0.1321 179.7928 -179.8365 0.0883 0.1977 -179.8061 179.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.033940 0.000000 7.296440 3.133881 0.000000 4.952253 3.435728 3.573020 0.000000 7.964313 3.625283 4.348682 3.621198 0.000000 4.561984 2.349150 3.589380 3.717932 5.613075 0.000000 3.273392 3.024408 4.311642 3.211382 5.739801 1.352027 0.000000 5.009319 3.305169 4.499020 5.066210 6.812222 1.358778 2.300955 0.000000 4.595841 5.580422 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3.493367 3.614621 2.470100 0.000000 2.753057 6.461546 7.919697 6.211220 9.618767 4.453142 3.727875 4.113752 2.462948 0.000000 5.821091 2.443045 2.525365 1.454436 3.059709 3.280239 3.275869 4.615971 6.684597 6.970244 0.000000 6.025281 2.416352 1.467129 2.503633 4.137050 2.523694 3.016909 3.681783 5.915651 6.624189 1.561403 0.000000 6.285967 1.505306 3.114455 2.511625 2.480685 3.397325 3.612736 4.598961 6.729128 7.208920 1.547421 2.436309 0.000000 5.824380 1.450606 2.379494 3.223443 4.618488 1.490112 2.507336 2.486710 4.877943 5.930816 2.449294 1.548444 2.419848 0.000000 7.823664 2.455779 3.310501 3.803101 1.470146 4.665176 5.093408 5.738427 8.010191 8.690477 2.593837 3.307220 1.542127 3.406699 0.000000 2.812652 4.168706 5.585524 4.096387 7.327630 2.144240 1.373017 2.303663 2.494280 2.392601 4.648454 4.269250 4.901313 3.582036 6.367408 0.000000 4.135787 4.310694 5.665059 5.100860 7.858340 2.144814 2.299062 1.386033 1.375511 2.743214 5.309331 4.585711 5.393258 3.580134 6.704701 1.445774 0.000000 1.802225 5.459727 6.897710 4.887225 8.393905 3.569701 2.577738 3.631773 2.880372 1.349352 5.725135 5.526648 6.038174 4.977218 7.553274 1.433051 2.458367 0.000000 4.042947 6.447862 7.867217 6.801715 9.909534 4.355269 4.057789 3.603791 1.349821 1.390209 7.310929 6.721795 7.437864 5.825376 8.825457 2.711689 2.269249 2.361961 0.000000 1.882458 7.880148 9.281447 6.503761 10.228391 6.264780 5.053902 6.455135 5.336581 2.911586 7.702442 7.842744 8.126893 7.559520 9.663504 4.206733 5.248954 2.823777 4.281495 0.000000 6.654633 3.340317 2.674706 2.046952 2.624730 4.332598 4.323819 5.647431 7.742959 7.979436 1.102474 2.223530 2.192474 3.384728 2.653540 5.689483 6.370402 6.711239 8.359781 8.529853 0.000000 5.588018 3.330602 2.140171 2.591972 5.058719 2.621139 2.868309 3.691945 5.662977 6.206126 2.210609 1.106689 3.378496 2.226542 4.363988 3.985061 4.387754 5.129000 6.365733 7.344659 2.771987 0.000000 5.899467 2.112418 4.182328 2.554472 2.788829 3.801995 3.697216 4.990098 6.856738 7.044724 2.188279 3.323768 1.105599 3.183921 2.202437 4.892874 5.561270 5.850831 7.412339 7.692148 2.799760 4.111911 0.000000 6.684405 2.101170 2.429184 4.281224 5.188698 2.074841 3.355872 2.499615 4.964453 6.419218 3.374188 2.213312 3.242542 1.100593 3.876902 4.199811 3.821612 5.631651 6.082893 8.336731 4.167822 2.818759 4.091375 0.000000 8.271833 2.658474 4.135395 4.636790 2.145898 5.047537 5.555922 5.966298 8.175975 8.967177 3.535836 4.139282 2.179997 3.865048 1.107863 6.723212 6.944385 7.906736 9.023685 10.053701 3.732353 5.222317 2.545533 4.203508 0.000000 8.313809 2.723271 2.593899 4.204678 2.057720 4.721120 5.357553 5.709965 8.107593 9.003428 2.801316 3.053278 2.178233 3.292908 1.100695 6.629186 6.816177 7.906932 9.027628 10.166544 2.746809 4.120373 3.106450 3.514814 1.798350 0.000000 7.877468 3.907237 0.990187 3.897356 4.113428 4.440515 5.016702 5.412046 7.705393 8.541478 2.737957 2.021604 3.595243 3.262197 3.655206 6.232265 6.439717 7.466462 8.582864 9.690365 2.504304 2.427286 4.615507 3.408181 4.603517 2.921895 0.000000 3.805911 3.102576 4.027155 1.006751 4.756826 2.711680 1.872520 4.007534 5.479369 5.218812 2.018724 2.598738 2.774711 2.910765 4.248537 3.103046 4.170204 3.902098 5.806300 5.688036 2.886908 2.562575 2.743789 3.988457 4.941977 4.650193 4.350582 0.000000 8.250567 4.073395 4.923133 4.177434 0.990565 6.120211 6.155765 7.321292 9.392709 9.633470 3.462240 4.729616 2.730704 5.087329 2.028617 7.438206 8.069662 8.397787 10.010716 10.052799 3.144135 5.612111 2.630283 5.758757 2.393299 2.889569 4.974480 4.848041 0.000000 4.854682 7.467013 8.877142 7.890487 10.977818 5.395739 5.151028 4.528665 2.086407 2.101944 8.399933 7.774350 8.501540 6.847526 9.868892 3.804122 3.268197 3.317877 1.093568 4.719058 9.448913 7.401993 8.466315 7.026873 10.026581 10.059051 9.602826 6.894232 11.072573 0.000000 2.475873 8.006856 9.707258 7.017886 10.530815 6.465529 5.343472 6.520754 5.189684 2.795793 8.135292 8.273650 8.367796 7.798201 9.887147 4.378631 5.262343 2.995145 4.061090 1.098341 9.028548 7.881031 7.875194 8.530720 10.162211 10.434331 10.200742 6.151503 10.311156 4.371765 0.000000 2.417313 8.491026 9.840160 6.784253 10.506343 7.038591 5.748752 7.368295 6.406162 4.002913 8.087775 8.388197 8.564879 8.241588 10.082610 5.077413 6.227684 3.771430 5.378849 1.100460 8.825516 7.884050 8.054794 9.091019 10.508434 10.639779 10.170478 6.076526 10.267708 5.810880 1.815471 0.000000 2.476029 8.313723 9.458595 6.960016 10.806083 6.459810 5.340622 6.516765 5.185963 2.795315 8.109783 8.065625 8.646966 7.813048 10.188720 4.377076 5.259166 2.994211 4.059087 1.098381 8.935975 7.453030 8.330561 8.506513 10.625510 10.594027 9.856808 6.127963 10.715170 4.370254 1.798136 1.815389 0.000000 0.5950018 0.1680479 0.1430743 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 57749 LenC2= 9671 LenP2D= 30764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.83D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1359.87191887204 -1359.28102336166 0.590895510388 -1360.00194807749 -0.720924715836 -1360.19363040004 -0.191682322552 -1360.18308880262 0.010541597423 -1360.20021568842 -0.017126885799 -1360.21188985884 -0.011674170420 -1360.21222961090 -0.000339752060 -1360.21228495628 -0.000055345376 -1360.21229435888 -0.000009402599 -1360.21237612631 -0.000081767434 -1360.21237366074 0.000002465569 -1360.21237714114 -0.000003480401 -1360.21237711589 0.000000025255 -1360.21237722292 -0.000000107035 -1360.21237724531 -0.000000022387 -1360.21237724690 -0.000000001592 -1360.21237724692 -0.000000000019 -1360.21237724693 -0.000000000010 -1360.21237725 19 1.355692356601e+03 -6.670070416452e+03 2.217168616122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38620920e-01 -1.21736159e+00 -9.94170671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 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 1 1 0.032794687 -0.019134077 -0.015109712 0.001457527 0.002018317 0.015223891 0.017388188 0.021939645 0.001988798 -0.013324002 -0.024538805 -0.024250114 0.021788477 -0.011620400 -0.013531931 -0.003581598 0.019381950 0.004573363 0.006824753 -0.025488328 -0.018989030 -0.003809521 0.021104099 0.014785999 0.016465101 0.013962875 0.009055933 -0.020048471 0.015614989 0.011969186 0.002992016 0.001836179 0.000491863 -0.002580958 0.002171548 0.007067192 0.007891322 0.002794631 0.010401678 -0.015726855 0.004503034 0.000483514 0.000566042 0.006075072 0.005501227 -0.005705350 0.026413556 0.019657523 -0.006451521 -0.027383567 -0.018812461 0.013284972 0.007604329 0.004704410 -0.005811697 -0.015096413 -0.010277391 -0.032014565 -0.005972180 -0.002412204 -0.008761955 0.004706952 0.008388801 -0.002079827 -0.006127105 0.004472218 0.005733890 -0.002732160 -0.005183584 -0.009325826 -0.007624914 -0.013579383 -0.003683026 0.001993390 0.004517993 -0.008997036 -0.002377654 0.000561520 0.003274794 -0.000129987 -0.001975069 -0.001242745 0.002981490 0.002374841 -0.000890060 -0.007281298 -0.001596577 0.007161392 -0.000577564 -0.000830031 0.001350435 0.000121669 0.001946291 0.003861547 -0.001069171 -0.000957551 0.001199871 0.001929898 -0.000661202 0.032794687 0.011805684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1360.23757726294 -1360.23762373249 -0.000046469543 -1360.23762023297 0.000003499521 -1360.23762471804 -0.000004485071 -1360.23772639824 -0.000101680208 -1360.23772585068 0.000000547568 -1360.23772662657 -0.000000775894 -1360.23772674791 -0.000000121337 -1360.23772678609 -0.000000038177 -1360.23772678628 -0.000000000190 -1360.23772678645 -0.000000000174 -1360.23772678645 -0.000000000004 -1360.23772679 12 1.355106797403e+03 -6.651032360014e+03 2.207950274927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74108 1.22730 0.97839 1.00718 1.09109 0.84208 1.79515 1.79690 1.80267 0.21093 0.21110 0.21027 0.66372 0.67982 0.75249 0.47710 0.52363 0.69590 1.13243 0.85928 0.95084 0.91492 1.19415 1.06407 1.14126 0.37298 0.24250 0.36759 1.13235 0.85945 0.94530 0.92147 1.06751 1.20939 1.16068 0.30534 0.45621 0.38192 1.13232 0.85946 0.94209 0.91234 1.01412 1.21100 1.22294 0.21209 0.46640 0.47035 1.13237 0.85950 0.94789 0.90649 1.18958 0.98864 1.25408 0.46063 0.21173 0.48302 1.15951 0.83068 0.86476 0.68405 0.99799 0.96473 1.01826 0.12484 0.17399 0.26308 1.15993 0.82999 0.89441 0.85866 0.97787 0.93512 0.94160 0.09796 0.16807 0.23834 1.16013 0.82984 0.92002 0.85003 0.87495 0.99128 0.93582 -0.01582 0.21922 0.23122 1.15982 0.83024 0.89800 0.74252 0.91441 1.04294 0.95276 -0.10497 0.25393 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0.15953 0.46197 0.17519 0.48876 0.16830 0.51338 0.23288 0.50428 0.20751 0.50512 0.24524 0.50430 0.20788 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 S O 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 H H 0.293223 -0.240029 -0.439634 -0.443105 -0.433929 -0.081888 -0.101953 0.003317 0.042982 0.004435 -0.170016 -0.184711 -0.098081 -0.100359 -0.376296 0.154364 -0.066293 -0.317865 -0.361910 -0.813718 0.279097 0.274564 0.263830 0.298238 0.219139 0.255214 0.356200 0.362846 0.342936 0.253743 0.288208 0.249636 0.287815 0.00000 -3.86288640e-01 -8.85103298e-01 -7.94243826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9818 -2.2497 -2.0188 3.1781 -116.3178 -123.1310 -126.1517 10.1935 7.7764 -9.6175 5.5490 -1.2641 -4.2849 10.1935 7.7764 -9.6175 -66.0081 5.2323 49.3089 23.2398 -20.9042 -14.8185 14.5741 13.3188 5.1382 -40.1646 -7277.2168 -1495.7643 -1023.0750 -17.5455 -364.7775 -163.5730 -338.6784 -362.1073 -345.8186 -1233.0307 -1222.0642 -392.7045 -152.5854 -14.9995 31.7022 0 -1360.2377268 7.684E-9 8.354E-5 4.1255642,-0.9398639,-3.1857003,7.5786098,5.7815592,-7.1503889 C01 [X(C10H13N5O4S1)] -0.3862886 -0.8851033 -0.7942438 @ -0.000013318 0.000055006 0.000030571 0.000195920 -0.000122761 0.000133029 0.000023125 -0.000118375 -0.000109552 -0.000016906 0.000000064 0.000049932 -0.000043957 -0.000077990 -0.000040953 0.000310855 0.000089775 0.000111605 -0.000139902 0.000088853 -0.000082229 0.000002618 -0.000248970 -0.000167585 -0.000021902 -0.000083791 -0.000021575 0.000036699 -0.000009709 -0.000000411 -0.000044476 -0.000018591 -0.000048174 0.000022982 0.000051974 0.000074245 -0.000111355 0.000075673 0.000042932 -0.000230556 0.000191356 -0.000149687 0.000002119 0.000043481 0.000004864 0.000093123 -0.000111055 -0.000009832 -0.000110253 0.000211911 0.000070078 -0.000118901 -0.000095179 0.000030938 -0.000005803 0.000105184 -0.000067192 0.000075845 0.000013396 0.000007420 -0.000063070 0.000007742 -0.000022275 0.000004283 -0.000020334 0.000019123 0.000022712 0.000001230 -0.000046242 0.000019978 -0.000086030 0.000006681 -0.000013711 0.000007301 0.000003939 -0.000015427 0.000001980 0.000020313 -0.000008170 0.000043444 0.000059612 0.000121148 0.000013624 0.000022710 0.000057912 0.000058614 0.000041116 0.000011690 -0.000034478 0.000022587 -0.000020727 -0.000009632 0.000012387 -0.000001428 -0.000016258 0.000001638 -0.000021147 -0.000007456 -0.000000012 286.20309999999984 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299106 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.20309999999984 0 1 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22065.inp" -scrdir="/scratch/" chk=000299106-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 000299106 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 32 16 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 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 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| 0.000415 0.000110 0.083309 0.030143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.475951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.7375737942 234 544 234 78 78 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 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126641 0.000000 7.479983 3.103911 0.000000 4.633383 3.286848 3.761595 0.000000 8.379472 3.771521 4.107881 4.055879 0.000000 4.646153 2.400417 3.648319 3.432931 5.805270 0.000000 3.334682 3.067491 4.406066 2.824260 6.000036 1.379729 0.000000 5.110336 3.355965 4.553469 4.785586 6.992107 1.368762 2.346993 0.000000 4.682576 5.580031 6.920388 6.433299 9.199321 3.493368 3.614620 2.470099 0.000000 2.753058 6.461546 7.919696 6.211219 9.618767 4.453142 3.727874 4.113751 2.462948 0.000000 5.821090 2.443045 2.525366 1.454436 3.059709 3.280239 3.275870 4.615971 6.684597 6.970243 0.000000 6.025282 2.416352 1.467129 2.503633 4.137050 2.523694 3.016910 3.681784 5.915651 6.624189 1.561404 0.000000 6.285966 1.505306 3.114454 2.511625 2.480685 3.397324 3.612736 4.598961 6.729128 7.208920 1.547421 2.436309 0.000000 5.824380 1.450606 2.379494 3.223443 4.618489 1.490112 2.507336 2.486710 4.877942 5.930815 2.449295 1.548444 2.419848 0.000000 7.823664 2.455778 3.310501 3.803102 1.470147 4.665175 5.093408 5.738427 8.010191 8.690477 2.593837 3.307220 1.542127 3.406699 0.000000 2.812652 4.168705 5.585523 4.096386 7.327630 2.144239 1.373016 2.303662 2.494280 2.392601 4.648454 4.269250 4.901312 3.582036 6.367407 0.000000 4.135787 4.310694 5.665059 5.100860 7.858340 2.144815 2.299062 1.386033 1.375510 2.743213 5.309331 4.585711 5.393258 3.580134 6.704701 1.445774 0.000000 1.802225 5.459728 6.897710 4.887225 8.393906 3.569702 2.577738 3.631773 2.880372 1.349352 5.725136 5.526649 6.038174 4.977218 7.553275 1.433052 2.458368 0.000000 4.042948 6.447862 7.867216 6.801715 9.909534 4.355269 4.057788 3.603790 1.349821 1.390208 7.310929 6.721795 7.437864 5.825375 8.825456 2.711689 2.269248 2.361961 0.000000 1.882458 7.880148 9.281446 6.503761 10.228391 6.264780 5.053901 6.455135 5.336581 2.911586 7.702441 7.842745 8.126893 7.559520 9.663504 4.206733 5.248954 2.823777 4.281495 0.000000 6.654633 3.340317 2.674706 2.046952 2.624729 4.332597 4.323819 5.647431 7.742959 7.979436 1.102474 2.223530 2.192473 3.384729 2.653539 5.689483 6.370403 6.711240 8.359781 8.529853 0.000000 5.588018 3.330602 2.140171 2.591972 5.058719 2.621138 2.868309 3.691945 5.662977 6.206126 2.210610 1.106689 3.378496 2.226542 4.363988 3.985061 4.387755 5.129001 6.365733 7.344659 2.771988 0.000000 5.899466 2.112418 4.182328 2.554472 2.788829 3.801994 3.697217 4.990097 6.856738 7.044724 2.188279 3.323768 1.105599 3.183921 2.202437 4.892873 5.561270 5.850831 7.412338 7.692147 2.799760 4.111911 0.000000 6.684405 2.101170 2.429184 4.281224 5.188698 2.074841 3.355872 2.499615 4.964453 6.419217 3.374188 2.213312 3.242542 1.100593 3.876902 4.199810 3.821612 5.631652 6.082892 8.336731 4.167822 2.818759 4.091375 0.000000 8.271832 2.658474 4.135395 4.636790 2.145898 5.047537 5.555923 5.966298 8.175974 8.967177 3.535836 4.139282 2.179997 3.865048 1.107864 6.723211 6.944385 7.906736 9.023685 10.053701 3.732352 5.222317 2.545534 4.203508 0.000000 8.313809 2.723271 2.593899 4.204678 2.057720 4.721120 5.357554 5.709966 8.107593 9.003428 2.801316 3.053278 2.178234 3.292909 1.100695 6.629186 6.816178 7.906933 9.027628 10.166544 2.746809 4.120373 3.106450 3.514814 1.798351 0.000000 7.877468 3.907237 0.990187 3.897356 4.113427 4.440514 5.016702 5.412046 7.705392 8.541477 2.737957 2.021603 3.595243 3.262196 3.655205 6.232265 6.439718 7.466462 8.582864 9.690365 2.504304 2.427286 4.615506 3.408181 4.603517 2.921894 0.000000 3.805910 3.102575 4.027155 1.006752 4.756827 2.711679 1.872519 4.007533 5.479369 5.218811 2.018724 2.598738 2.774711 2.910765 4.248537 3.103045 4.170204 3.902098 5.806299 5.688036 2.886908 2.562575 2.743789 3.988456 4.941977 4.650194 4.350582 0.000000 8.250566 4.073394 4.923133 4.177434 0.990565 6.120210 6.155765 7.321292 9.392708 9.633470 3.462239 4.729616 2.730704 5.087329 2.028617 7.438206 8.069662 8.397787 10.010716 10.052799 3.144134 5.612111 2.630283 5.758757 2.393299 2.889569 4.974479 4.848041 0.000000 4.854682 7.467014 8.877142 7.890487 10.977818 5.395740 5.151028 4.528665 2.086407 2.101944 8.399934 7.774350 8.501540 6.847527 9.868892 3.804122 3.268197 3.317877 1.093568 4.719058 9.448914 7.401993 8.466315 7.026873 10.026581 10.059052 9.602827 6.894231 11.072573 0.000000 2.475874 8.006857 9.707258 7.017886 10.530816 6.465530 5.343472 6.520754 5.189684 2.795794 8.135292 8.273651 8.367796 7.798202 9.887147 4.378632 5.262344 2.995145 4.061090 1.098341 9.028548 7.881031 7.875194 8.530720 10.162211 10.434332 10.200743 6.151503 10.311156 4.371765 0.000000 2.417314 8.491027 9.840160 6.784253 10.506344 7.038592 5.748752 7.368295 6.406162 4.002914 8.087775 8.388198 8.564879 8.241589 10.082611 5.077414 6.227685 3.771430 5.378849 1.100460 8.825517 7.884051 8.054795 9.091019 10.508434 10.639780 10.170479 6.076527 10.267708 5.810880 1.815471 0.000000 2.476029 8.313722 9.458594 6.960016 10.806083 6.459810 5.340621 6.516765 5.185963 2.795315 8.109782 8.065625 8.646965 7.813048 10.188720 4.377077 5.259166 2.994210 4.059087 1.098381 8.935975 7.453030 8.330561 8.506512 10.625510 10.594027 9.856808 6.127963 10.715170 4.370253 1.798137 1.815389 0.000000 C10H13N5O4S 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 0 286.20309999999984 AuxInfo=1/0/N:20,15,19,13,16,11,12,17,18,14,9,10,7,8,6,5,4,3,2,1/CRV:3.3,5.3,8.3,9.3,11.2,12.2,13.2,14.2/rA:33SOOOONN2N2N2N2CCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;;;s4;s3s11;s2s11;s2s6s12;s5s13;s7;s8s9s16;s1s10s16;s9s10;s1;s11;s12;s13;s14;s15;s15;s3;s4;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5950018 0.1680479 0.1430743 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= 11325 NPrTT= 57749 LenC2= 9671 LenP2D= 30764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.83D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1359.89958952112 -1359.38545572357 0.514133797550 -1360.06820645950 -0.682750735922 -1360.19359742375 -0.125390964256 -1360.19785742400 -0.004260000246 -1360.23161958649 -0.033762162497 -1360.23738710349 -0.005767516999 -1360.23764310006 -0.000255996571 -1360.23769899958 -0.000055899513 -1360.23770619647 -0.000007196893 -1360.23766478162 0.000041414846 -1360.23766382069 0.000000960933 -1360.23766535944 -0.000001538750 -1360.23766538298 -0.000000023540 -1360.23766548305 -0.000000100074 -1360.23766549559 -0.000000012533 -1360.23766549595 -0.000000000362 -1360.23766549600 -0.000000000050 -1360.23766549604 -0.000000000043 -1360.23766550 19 1.355107008728e+03 -6.651032972347e+03 2.207950724329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500055. 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= 27495 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= 1.22D-14 1.00D-09 XBig12= 5.93D+02 1.72D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.99D+02 3.98D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.88D+00 2.20D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.69D-03 4.78D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.82D-07 8.63D-05. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.28D-11 9.38D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.60D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.159 -10.278 193.702 4.813 5.386 102.183 416.534 -24.804 459.414 16.422 26.639 166.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.500S 2018-04-20T10:58:10.000+02:00 -88.12645 -18.79720 -18.79291 -18.77348 -18.75270 -14.15022 -14.08579 -14.07657 -14.03394 -14.03209 -10.02594 -10.01336 -9.99795 -9.99003 -9.98819 -9.98515 -9.96859 -9.96711 -9.95258 -9.93923 -7.72757 -5.75066 -5.74490 -5.73780 -1.06196 -0.98501 -0.95633 -0.93858 -0.93459 -0.92675 -0.87502 -0.84381 -0.80843 -0.75381 -0.71906 -0.71710 -0.67176 -0.63399 -0.62909 -0.61207 -0.57409 -0.56372 -0.55602 -0.52782 -0.51896 -0.49694 -0.48961 -0.47430 -0.46006 -0.44737 -0.44599 -0.43884 -0.42987 -0.40727 -0.40424 -0.40109 -0.38877 -0.38423 -0.37931 -0.36283 -0.35214 -0.34738 -0.34129 -0.32999 -0.32017 -0.31041 -0.29618 -0.29209 -0.28891 -0.27577 -0.27304 -0.26803 -0.25578 -0.25029 -0.23179 -0.22869 -0.22779 -0.21566 -0.13142 -0.06987 -0.05993 -0.02432 0.00152 0.01054 0.01142 0.05074 0.05593 0.05903 0.06155 0.07808 0.09072 0.09950 0.10533 0.11310 0.11843 0.12823 0.13353 0.13803 0.14253 0.14594 0.14936 0.15306 0.15371 0.16813 0.17013 0.18898 0.19379 0.19532 0.20867 0.21123 0.22087 0.22480 0.22562 0.23551 0.24335 0.24590 0.25308 0.25751 0.27979 0.28436 0.28698 0.29955 0.30582 0.31262 0.32257 0.32543 0.32951 0.33840 0.34437 0.35221 0.36053 0.36220 0.36751 0.38001 0.38737 0.39200 0.40098 0.40636 0.41444 0.43378 0.44329 0.45051 0.45918 0.47627 0.48584 0.49529 0.52619 0.53758 0.55084 0.56126 0.56965 0.58502 0.59197 0.59844 0.60685 0.61582 0.62325 0.63387 0.64834 0.66623 0.68065 0.68963 0.69665 0.71845 0.73887 0.77018 0.77464 0.78672 0.79926 0.80871 0.81544 0.82177 0.84497 0.85229 0.87394 0.90102 0.92018 0.93958 0.94538 0.95114 0.96683 0.97790 1.00471 1.00988 1.02743 1.04788 1.04910 1.05277 1.06710 1.08360 1.09042 1.10642 1.13881 1.16299 1.17894 1.18606 1.19844 1.20906 1.25752 1.29455 1.33583 1.35566 1.39331 1.41070 1.44942 1.52189 1.61617 1.71380 1.75960 1.80485 5.08823 5.10901 5.19878 7.40458 22.31326 22.38491 22.44759 22.48856 22.52766 22.54437 22.54852 22.60005 22.62218 22.65289 31.34531 31.45877 31.48596 31.50191 31.53365 41.45797 41.49425 41.52258 41.56177 191.65844 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 S O 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 H H 0.293190 -0.240188 -0.439744 -0.443137 -0.433929 -0.081974 -0.101885 0.003289 0.042921 0.004337 -0.170171 -0.184310 -0.097886 -0.100248 -0.376322 0.154403 -0.066201 -0.317776 -0.361979 -0.813687 0.279047 0.274531 0.263821 0.298204 0.219149 0.255202 0.356200 0.362821 0.342934 0.253738 0.288204 0.249636 0.287811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N N N N C C C C C C C C C C 0.293190 -0.240188 -0.083544 -0.080316 -0.090995 -0.081974 -0.101885 0.003289 0.042921 0.004337 0.108876 0.090221 0.165935 0.197956 0.098028 0.154403 -0.066201 -0.317776 -0.108242 0.011964 0.00000 -5.56057241e-01 1.10244685e+00 1.97523277e-01 2.48158527e+02 -1.02781378e+01 1.93701615e+02 4.81253892e+00 5.38564844e+00 1.02183370e+02 -8.1965 -2.7308 0.0013 0.0014 0.0015 3.2924 24.3948 32.4763 54.6753 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 24.1986 32.4696 54.6639 72.9080 84.8310 100.4091 103.6706 132.4127 141.1380 170.2851 179.7282 211.8562 230.5786 242.0421 259.3218 282.1912 290.2620 308.4615 314.2192 355.8679 380.5293 398.3741 422.9750 462.1905 526.5944 539.9391 559.7494 580.9775 616.7866 653.3453 655.6685 669.5575 694.6504 706.0935 755.1856 779.8759 805.2960 830.1798 841.1071 880.0178 926.6374 934.1405 939.8476 954.6553 968.5820 974.0505 979.7826 995.1511 998.4287 1018.5937 1038.5027 1054.7430 1076.4321 1117.1239 1119.2788 1158.6647 1172.3335 1207.1843 1218.2503 1228.8966 1239.7762 1274.5428 1285.9414 1290.2520 1301.1541 1322.6117 1324.2469 1334.6123 1344.6835 1348.6095 1353.8979 1368.6854 1391.4394 1411.0784 1433.4085 1436.7083 1446.4736 1474.7685 1481.3928 1537.6642 2996.4540 3022.2799 3030.2236 3035.8098 3069.9897 3102.3220 3107.3380 3158.3886 3163.0463 3176.0507 3259.2501 3563.3450 3576.6462 6.3929 6.5616 5.2966 5.0115 4.9090 1.1959 3.9463 6.1038 4.3018 4.9443 5.7586 4.2648 5.4591 5.1397 7.2430 5.7836 3.8251 1.2353 1.7058 2.6177 4.9209 7.5327 6.0093 7.0543 4.7545 7.9452 5.3466 10.3491 7.8069 7.4839 5.6749 6.4326 1.9526 2.3933 5.3893 6.5674 11.3735 2.7969 7.3020 3.6624 3.8383 1.4435 7.8628 3.2250 4.2809 3.7365 1.1808 3.2887 1.8102 3.6092 5.5293 1.8608 1.6111 6.7625 5.0550 1.4173 1.3281 1.6205 8.0772 5.0237 1.3522 1.1838 1.3681 1.2217 9.4097 4.2893 1.3511 1.4374 1.4098 2.0851 1.4553 1.2120 1.4998 1.9647 1.0520 1.1496 1.0608 1.0761 10.2516 11.3145 1.0664 1.0865 1.0279 1.0873 1.0868 1.0877 1.0997 1.1048 1.1057 1.0925 1.0683 1.0664 1.0664 0.0022 0.0041 0.0093 0.0157 0.0208 0.0071 0.0250 0.0631 0.0505 0.0845 0.1096 0.1128 0.1710 0.1774 0.2870 0.2714 0.1899 0.0693 0.0992 0.1953 0.4198 0.7043 0.6334 0.8879 0.7768 1.3647 0.9870 2.0581 1.7499 1.8822 1.4374 1.6991 0.5551 0.7030 1.8109 2.3534 4.3457 1.1357 3.0436 1.6711 1.9418 0.7421 4.0921 1.7317 2.3662 2.0887 0.6678 1.9189 1.0632 2.2063 3.5135 1.2196 1.0999 4.9724 3.7312 1.1210 1.0754 1.3914 7.0629 4.4700 1.2245 1.1331 1.3330 1.1982 9.3861 4.4208 1.3960 1.5084 1.5019 2.2343 1.5717 1.3377 1.7108 2.3049 1.2736 1.3981 1.3076 1.3790 13.2551 15.7620 5.6413 5.8471 5.5611 5.9040 6.0347 6.1681 6.2560 6.4932 6.5175 6.4931 6.6864 7.9778 8.0376 0.4999 0.5421 1.3662 2.7535 2.9041 0.2697 1.4275 0.9207 9.3712 2.8945 6.3299 6.3744 2.0413 2.5684 0.4429 6.7477 22.4368 269.0344 27.3581 41.1980 4.9165 7.2632 3.7121 5.5712 34.2502 6.2798 6.9459 10.5319 0.3380 1.2274 10.3070 29.6143 66.2974 23.0386 60.3994 41.2855 0.3152 5.9487 107.2105 18.8260 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