Gaussian 09 GINC-KIMIK2029 CBGUSER 000144497 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.19279999999992 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30071.inp" -scrdir="/scratch/" chk=000144497.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144497 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 2 7 8 4 5 7 9 6 8 10 11 15 16 12 17 18 19 20 21 22 13 23 24 14 25 26 12 27 28 29 30 14 31 32 1.5004 1.8326 1.8359 1.5563 1.5563 1.5436 1.5567 1.5506 1.5426 1.5626 1.5281 1.0962 1.0977 1.5282 1.0976 1.0976 1.0946 1.0948 1.0945 1.0926 1.4972 1.095 1.0977 1.496 1.0971 1.0978 1.5218 1.0965 1.0953 1.0966 1.0955 1.3367 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 7 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 11 11 15 4 4 4 12 12 17 1 1 1 3 3 19 1 1 1 4 4 21 3 3 3 13 13 23 4 4 4 14 14 25 5 5 5 12 12 27 6 6 6 11 11 29 9 9 14 10 10 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 5 7 9 7 9 9 6 8 10 8 10 10 11 15 16 15 16 16 12 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 31 31 13 32 32 107.5343 107.2732 92.7466 112.0159 105.0402 112.158 109.3076 108.4748 109.7764 111.1403 105.5324 112.2859 110.8343 108.7102 108.2879 113.6438 110.7947 109.7643 107.7736 108.9851 105.5387 114.4194 109.7049 109.749 107.9972 108.5148 106.1125 108.5701 109.0098 105.9708 112.8729 112.261 107.8919 107.8016 108.4264 106.4807 112.7589 113.2441 107.8523 115.5607 111.1179 109.0406 106.2165 108.5286 105.9097 115.047 111.2195 109.2892 106.8084 108.5612 105.4444 112.1935 109.261 110.4034 109.3395 109.4569 105.9913 112.4167 109.2262 110.1932 109.289 109.54 105.9658 123.5317 117.4048 119.0562 123.3133 117.5301 119.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2 2 2 8 8 8 2 2 2 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 23 23 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 9 9 31 31 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 3 19 20 3 19 20 4 21 22 4 21 22 6 8 10 6 8 10 6 8 10 11 15 16 11 15 16 11 15 16 1 19 20 1 19 20 1 19 20 13 23 24 13 23 24 13 23 24 12 17 18 12 17 18 12 17 18 1 21 22 1 21 22 1 21 22 14 25 26 14 25 26 14 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 14 31 14 31 14 31 13 32 13 32 13 32 6 29 30 6 29 30 6 29 30 10 32 10 32 96.3824 -26.9457 -142.8321 -12.6991 -136.0272 108.0864 -124.3156 113.324 -2.4959 -14.999 -137.3595 106.8207 -49.1185 71.0971 -171.1353 -167.6698 -47.4542 70.3134 73.1397 -166.6447 -48.8771 51.36 -70.154 173.6817 167.3522 45.8382 -70.3261 -72.9749 165.5111 49.3468 36.4263 157.4018 -80.3915 -83.9336 37.0418 159.2486 157.1988 -81.8257 40.381 36.3701 -84.7327 158.8977 160.6204 39.5176 -76.852 -80.0005 158.8967 42.5271 50.5596 -70.9769 172.8049 -66.463 172.0006 55.7824 174.6317 53.0952 -63.123 38.2966 157.9477 -79.2321 158.7129 -81.6361 41.1841 -82.1272 37.5238 160.344 38.2833 -83.307 160.6818 -85.1056 153.3041 37.2929 154.4026 32.8123 -83.199 -52.4156 -173.8434 69.9674 70.7675 -50.6602 -166.8494 -175.1669 63.4054 -52.7838 -52.155 -173.642 70.3397 70.3146 -51.1725 -167.1908 -175.0703 63.4427 -52.5757 -12.365 168.6235 111.3475 -67.6641 -135.1642 45.8243 -14.3057 166.9031 109.6467 -69.1445 -137.0945 44.1143 51.9543 173.4054 -70.9083 173.337 -65.2118 50.4744 -70.9644 50.4868 166.173 0.812 179.5847 179.8082 -1.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7462 LenP2D= 25478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00502 0.00507 0.00633 0.00942 0.01197 0.01375 0.01467 0.01831 0.02145 0.02347 0.03167 0.03490 0.03644 0.03851 0.04060 0.04311 0.04557 0.04675 0.04742 0.04749 0.04859 0.04950 0.05138 0.05408 0.05588 0.05654 0.05854 0.06060 0.06460 0.06610 0.07478 0.08098 0.08232 0.08284 0.08433 0.08522 0.08584 0.08928 0.09094 0.09774 0.09824 0.09926 0.10433 0.10638 0.11045 0.11079 0.12172 0.12250 0.12640 0.15984 0.15998 0.16546 0.17244 0.18893 0.19634 0.21842 0.22837 0.23446 0.26106 0.26372 0.26484 0.26750 0.27340 0.27612 0.28972 0.29040 0.29276 0.31760 0.32347 0.33509 0.33932 0.33938 0.33954 0.33957 0.34030 0.34067 0.34100 0.34147 0.34191 0.34205 0.34235 0.34256 0.34300 0.34437 0.34761 0.35251 0.35287 0.43501 0.55206 RFO step: Lambda=-1.84333001D-06. 1 2 0.00098528 0.00000074 0.00000090 0.00000067 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.17759 3.69777 3.70715 2.99023 2.95349 2.91486 2.94906 2.94991 2.91522 2.95263 2.92297 2.09337 2.09660 2.92214 2.09508 2.09523 2.08245 2.08323 2.08234 2.07971 2.85827 2.09638 2.09720 2.85956 2.10286 2.09711 2.92114 2.09142 2.09565 2.09217 2.09340 2.56480 2.07617 2.07600 1.84074 1.81385 1.56421 1.93064 1.84999 1.95485 1.90457 1.90931 1.91321 1.92990 1.87262 1.93809 1.93131 1.91516 1.87577 1.98228 1.90692 1.88566 1.92437 1.91153 1.84787 1.98554 1.88580 1.90126 1.91163 1.91849 1.85645 1.87734 1.80986 1.85061 1.99432 1.97528 1.94137 1.88765 1.85924 1.77488 1.96836 2.02021 1.93544 2.00747 1.90891 1.89380 1.89822 1.91587 1.83139 2.00501 1.91958 1.88965 1.89483 1.91516 1.83177 1.95310 1.90470 1.92732 1.91867 1.90342 1.85404 1.94941 1.90689 1.92142 1.92094 1.90876 1.85403 2.14977 2.04290 2.09024 2.14850 2.04385 2.09052 1.50345 -0.61517 -2.66156 -0.31784 -2.43646 1.80032 -2.01969 2.14314 0.11532 -0.17226 -2.29261 1.96275 -0.91359 1.19413 -3.04392 -2.97593 -0.86821 1.17692 1.22139 -2.95407 -0.90894 0.93523 -1.22111 3.05945 2.96396 0.80762 -1.19501 -1.22617 2.90068 0.89805 0.71651 2.71538 -1.32174 -1.36308 0.63580 2.88186 2.82946 -1.45484 0.79122 0.67436 -1.46725 2.82738 2.82146 0.67984 -1.30871 -1.37399 2.76758 0.77903 0.93692 -1.18966 3.08366 -1.13550 3.02112 1.01124 3.08065 0.95408 -1.05579 0.61070 2.66218 -1.36611 2.71753 -1.51417 0.74071 -1.47481 0.57667 2.83155 0.71682 -1.42688 2.86397 -1.42206 2.71742 0.72508 2.76003 0.61633 -1.37601 -0.93478 -3.06227 1.18909 1.21201 -0.91549 -2.94730 -3.04452 1.11117 -0.92065 -0.93489 -3.06433 1.18915 1.17730 -0.95213 -2.98184 -3.07218 1.08157 -0.94814 -0.23846 2.92850 1.90888 -1.20735 -2.37969 0.78727 -0.28998 2.87884 1.86695 -1.24742 -2.42340 0.74542 0.91007 3.03140 -1.22127 3.02953 -1.13232 0.89820 -1.22749 0.89385 2.92436 0.03528 -3.13423 -3.13233 -0.01866 0.00056 -0.00050 -0.00026 -0.00001 0.00002 0.00005 0.00004 0.00005 0.00007 0.00005 0.00008 0.00006 0.00004 0.00007 0.00006 0.00005 0.00008 0.00009 0.00008 0.00002 0.00009 0.00005 0.00004 0.00009 0.00004 0.00004 0.00014 0.00006 0.00005 0.00004 0.00007 0.00012 0.00006 0.00004 0.00001 -0.00002 0.00013 0.00003 -0.00005 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00004 0.00006 -0.00004 -0.00003 -0.00002 -0.00006 0.00006 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00007 -0.00002 -0.00002 -0.00003 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0.00098 0.00043 0.00066 0.00073 0.00033 0.00056 0.00062 -0.00074 -0.00115 -0.00082 -0.00057 -0.00098 -0.00065 -0.00066 -0.00106 -0.00073 0.00107 0.00050 0.00101 0.00065 0.00008 0.00059 0.00074 0.00017 0.00067 0.00090 0.00088 0.00028 0.00026 0.00071 0.00069 -0.00108 -0.00098 -0.00115 -0.00105 -0.00122 -0.00111 -0.00013 0.00012 -0.00009 0.00002 0.00027 0.00007 0.00019 0.00044 0.00023 0.00032 0.00022 0.00034 0.00023 0.00101 -0.00362 -0.00190 -0.00019 -0.00018 0.00005 0.00024 0.00019 0.00032 -0.00005 0.00016 0.00018 0.00000 0.00028 0.00012 0.00011 0.00018 0.00031 0.00021 0.00006 0.00037 0.00009 0.00002 0.00035 0.00011 -0.00005 0.00039 0.00018 0.00008 0.00010 0.00017 0.00023 0.00014 0.00006 0.00072 -0.00015 0.00049 0.00031 -0.00040 0.00047 -0.00008 -0.00015 -0.00017 0.00027 -0.00027 0.00029 -0.00001 -0.00004 -0.00025 -0.00004 0.00035 -0.00034 -0.00028 0.00041 -0.00009 0.00022 -0.00049 -0.00009 0.00002 0.00035 -0.00006 0.00031 0.00148 0.00077 -0.00049 -0.00066 -0.00104 0.00016 0.00054 0.00059 0.00009 -0.00062 -0.00057 -0.00006 -0.00051 -0.00016 0.00008 0.00054 0.00012 -0.00020 0.00013 -0.00022 -0.00007 0.00046 -0.00007 -0.00031 -0.00008 -0.00001 0.00046 0.00022 -0.00027 0.00012 -0.00013 0.00003 0.00058 -0.00025 -0.00037 0.00021 -0.00030 0.00008 -0.00013 0.00002 0.00011 -0.00126 -0.00161 -0.00144 -0.00129 -0.00165 -0.00147 0.00059 0.00009 0.00026 0.00145 0.00095 0.00112 0.00075 0.00072 0.00041 0.00091 0.00088 0.00057 0.00110 0.00108 0.00076 0.00020 0.00033 0.00044 -0.00016 -0.00003 0.00008 -0.00051 -0.00037 -0.00026 0.00074 0.00249 -0.00003 0.00064 0.00239 -0.00013 0.00098 0.00273 0.00021 -0.00156 -0.00123 -0.00102 -0.00095 -0.00062 -0.00041 -0.00124 -0.00091 -0.00070 -0.00124 -0.00106 -0.00069 -0.00107 -0.00089 -0.00052 -0.00072 -0.00054 -0.00017 -0.00141 -0.00059 -0.00190 -0.00125 -0.00043 -0.00175 -0.00147 -0.00064 -0.00196 0.00060 0.00074 0.00088 0.00008 0.00023 0.00036 0.00028 0.00042 0.00056 -0.00056 -0.00087 -0.00049 -0.00034 -0.00066 -0.00028 -0.00038 -0.00070 -0.00032 0.00065 -0.00007 0.00044 0.00019 -0.00053 -0.00002 0.00034 -0.00038 0.00013 0.00068 0.00104 0.00004 0.00040 0.00051 0.00088 -0.00158 -0.00147 -0.00162 -0.00151 -0.00149 -0.00138 0.00021 0.00052 0.00026 0.00021 0.00052 0.00027 0.00027 0.00058 0.00033 0.00104 0.00093 0.00066 0.00055 3.17859 3.69414 3.70525 2.99004 2.95331 2.91491 2.94931 2.95010 2.91554 2.95258 2.92313 2.09356 2.09660 2.92242 2.09520 2.09534 2.08263 2.08353 2.08255 2.07977 2.85864 2.09647 2.09722 2.85991 2.10297 2.09705 2.92153 2.09160 2.09573 2.09227 2.09357 2.56502 2.07631 2.07606 1.84146 1.81370 1.56470 1.93095 1.84959 1.95532 1.90449 1.90916 1.91305 1.93017 1.87235 1.93838 1.93129 1.91512 1.87552 1.98224 1.90727 1.88532 1.92409 1.91194 1.84778 1.98576 1.88531 1.90118 1.91165 1.91884 1.85639 1.87765 1.81134 1.85138 1.99384 1.97462 1.94033 1.88781 1.85978 1.77547 1.96845 2.01959 1.93488 2.00742 1.90840 1.89364 1.89830 1.91641 1.83151 2.00480 1.91970 1.88942 1.89475 1.91562 1.83171 1.95279 1.90462 1.92731 1.91913 1.90364 1.85377 1.94953 1.90676 1.92146 1.92151 1.90851 1.85366 2.14998 2.04260 2.09032 2.14837 2.04387 2.09063 1.50220 -0.61678 -2.66300 -0.31913 -2.43811 1.79885 -2.01910 2.14323 0.11557 -0.17081 -2.29166 1.96387 -0.91284 1.19485 -3.04352 -2.97502 -0.86733 1.17749 1.22250 -2.95300 -0.90818 0.93543 -1.22078 3.05989 2.96380 0.80759 -1.19492 -1.22668 2.90030 0.89779 0.71724 2.71787 -1.32177 -1.36244 0.63819 2.88173 2.83044 -1.45212 0.79143 0.67280 -1.46848 2.82637 2.82051 0.67922 -1.30912 -1.37523 2.76667 0.77833 0.93568 -1.19072 3.08296 -1.13656 3.02023 1.01072 3.07993 0.95354 -1.05596 0.60930 2.66160 -1.36802 2.71628 -1.51461 0.73897 -1.47628 0.57602 2.82959 0.71742 -1.42613 2.86485 -1.42198 2.71765 0.72545 2.76031 0.61676 -1.37545 -0.93533 -3.06315 1.18860 1.21166 -0.91615 -2.94759 -3.04491 1.11047 -0.92097 -0.93424 -3.06439 1.18959 1.17749 -0.95266 -2.98186 -3.07184 1.08119 -0.94801 -0.23777 2.92955 1.90891 -1.20695 -2.37918 0.78814 -0.29156 2.87737 1.86533 -1.24892 -2.42489 0.74404 0.91028 3.03192 -1.22101 3.02975 -1.13179 0.89846 -1.22721 0.89443 2.92469 0.03632 -3.13331 -3.13167 -0.01812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000063 0.005873 0.000985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.405276e-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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 2 7 8 4 5 7 9 6 8 10 11 15 16 12 17 18 19 20 21 22 13 23 24 14 25 26 12 27 28 29 30 14 31 32 1.6815 1.9568 1.9617 1.5824 1.5629 1.5425 1.5606 1.561 1.5427 1.5625 1.5468 1.1078 1.1095 1.5463 1.1087 1.1087 1.102 1.1024 1.1019 1.1005 1.5125 1.1094 1.1098 1.5132 1.1128 1.1097 1.5458 1.1067 1.109 1.1071 1.1078 1.3572 1.0987 1.0986 -DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 7 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 11 11 15 4 4 4 12 12 17 1 1 1 3 3 19 1 1 1 4 4 21 3 3 3 13 13 23 4 4 4 14 14 25 5 5 5 12 12 27 6 6 6 11 11 29 9 9 14 10 10 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 5 7 9 7 9 9 6 8 10 8 10 10 11 15 16 15 16 16 12 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 14 31 31 13 32 32 105.4666 103.9258 89.6225 110.6176 105.9968 112.0046 109.1239 109.3954 109.6191 110.5748 107.2935 111.0442 110.6557 109.7306 107.4738 113.576 109.2585 108.0406 110.2585 109.5226 105.8753 113.7631 108.0483 108.9344 109.5281 109.9212 106.3668 107.5634 103.6971 106.0324 114.2662 113.1752 111.2325 108.1545 106.5268 101.693 112.7788 115.7495 110.8926 115.0197 109.3727 108.5069 108.76 109.7715 104.9309 114.8785 109.9836 108.2687 108.5655 109.7306 104.9528 111.9046 109.1315 110.4274 109.9316 109.0581 106.2289 111.6931 109.2568 110.0895 110.0617 109.3639 106.228 123.1727 117.0496 119.7619 123.0997 117.1041 119.7779 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2 2 2 8 8 8 2 2 2 7 7 7 5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 23 23 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 9 9 31 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 3 19 20 3 19 20 4 21 22 4 21 22 6 8 10 6 8 10 6 8 10 11 15 16 11 15 16 11 15 16 1 19 20 1 19 20 1 19 20 13 23 24 13 23 24 13 23 24 12 17 18 12 17 18 12 17 18 1 21 22 1 21 22 1 21 22 14 25 26 14 25 26 14 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 14 31 14 31 14 31 13 32 13 32 13 32 6 29 30 6 29 30 6 29 30 10 32 10 86.1416 -35.2464 -152.4963 -18.2111 -139.5991 103.151 -115.7198 122.7926 6.6071 -9.8695 -131.3571 112.4574 -52.3448 68.4186 -174.404 -170.5084 -49.745 67.4325 69.9807 -169.2559 -52.0785 53.5848 -69.9643 175.2934 169.8226 46.2735 -68.4688 -70.2543 166.1966 51.4543 41.0528 155.58 -75.73 -78.0986 36.4286 165.1186 162.1164 -83.3564 45.3336 38.6381 -84.0673 161.9972 161.6576 38.9522 -74.9834 -78.7237 158.5709 44.6354 53.6813 -68.1622 176.6805 -65.0592 173.0972 57.9399 176.5085 54.6649 -60.4924 34.9908 152.532 -78.2725 155.703 -86.7558 42.4398 -84.5006 33.0405 162.2361 41.071 -81.754 164.0932 -81.4782 155.6969 41.5441 158.1383 35.3133 -78.8395 -53.5588 -175.4553 68.1301 69.443 -52.4535 -168.8681 -174.4383 63.6652 -52.7494 -53.5655 -175.5731 68.1332 67.4544 -54.5532 -170.8469 -176.023 61.9694 -54.3243 -13.6625 167.7908 109.3706 -69.1761 -136.3462 45.107 -16.6145 164.9456 106.9682 -71.4717 -138.8506 42.7095 52.1431 173.6865 -69.9735 173.5795 -64.8771 51.4629 -70.3298 51.2136 167.5536 2.0217 -179.5783 -179.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.500449 0.000000 2.746483 3.515865 0.000000 2.735249 3.763204 1.556254 0.000000 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22728 0.97838 1.00521 1.13185 0.69824 1.79428 1.80556 1.79637 0.21000 0.20856 0.20992 0.66287 0.80875 0.69181 0.18093 0.59348 0.39796 1.13257 0.85917 0.95216 1.05171 0.98870 1.21336 1.17936 0.35087 0.49195 0.48167 1.17436 0.81392 0.71811 0.52815 0.85643 0.85847 0.85893 -0.03868 -0.09416 -0.03691 1.17436 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0.16624 0.51676 0.24919 0.51592 0.26355 0.51740 0.25592 0.51533 0.26031 0.51866 0.26463 0.52133 0.27837 0.51901 0.26783 0.52058 0.27268 0.52086 0.26660 0.52082 0.26596 -4.8921 0.7426 -0.7154 4.9996 -113.0437 -90.2202 -86.3914 4.9905 -3.0984 0.7016 -16.4920 6.3316 10.1604 4.9905 -3.0984 0.7016 -129.3357 23.9834 5.2179 -15.8168 21.7276 -5.4197 -12.4870 2.3286 0.7471 -0.7769 -1846.2436 -1252.9176 -695.4846 147.5509 -35.1262 54.1893 -7.4640 9.4514 -8.3000 -465.5257 -361.6874 -326.7911 6.4062 12.5749 17.5634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.681507 0.000000 2.833693 3.564955 0.000000 2.848531 3.872321 1.582362 0.000000 3.394197 3.358368 1.562917 2.586172 0.000000 4.229224 4.931120 2.583952 1.561023 2.975402 0.000000 1.956775 2.900232 1.542480 2.495673 2.530129 3.891313 0.000000 1.961742 2.874657 2.516939 1.542667 3.072314 2.552560 2.761670 0.000000 4.233219 5.037866 1.560576 2.605713 2.549128 3.186916 2.535965 3.917239 0.000000 3.470444 4.897999 2.592445 1.562463 3.970985 2.554392 3.043465 2.503722 3.011530 0.000000 4.617675 4.548674 2.601735 3.035007 1.546771 2.558851 3.926853 3.690003 3.171049 4.457431 0.000000 4.635958 4.800499 3.036910 2.602555 2.562417 1.546331 4.383785 3.131665 3.777765 3.959027 1.545800 0.000000 4.791959 5.955820 2.592245 2.948105 3.909251 3.547869 3.255652 4.354688 1.512532 2.524880 4.393831 4.600785 0.000000 4.517130 5.910874 2.943893 2.592380 4.411080 3.298062 3.457205 3.858375 2.525140 1.513213 4.864536 4.659220 1.357231 0.000000 2.877508 2.423547 2.193617 2.898869 1.107765 3.432058 2.652009 2.786772 3.497982 4.346285 2.192313 2.894025 4.757660 5.064612 0.000000 3.997567 3.799753 2.178912 3.534164 1.109472 3.969130 2.815188 4.067487 2.687718 4.758671 2.184124 3.515229 4.181353 4.944464 1.769312 0.000000 4.996017 5.792114 2.863317 2.176769 3.398371 1.108668 4.275132 3.494582 2.876558 2.719473 2.862798 2.183209 3.016818 2.935063 4.114430 4.206053 0.000000 4.660071 5.434385 3.539998 2.188457 3.980055 1.108748 4.670889 2.766318 4.183457 2.781653 3.516297 2.188335 4.287892 3.727601 4.261558 5.020066 1.775170 0.000000 2.462626 2.836704 2.234000 3.466655 2.662637 4.728793 1.101983 3.613099 3.029116 4.134271 4.192723 4.949191 3.978839 4.415744 2.678022 2.546232 5.095591 5.585552 0.000000 2.497152 3.759949 2.221014 2.898356 3.506012 4.365348 1.102396 3.312329 2.710154 2.847889 4.796918 5.140072 2.925065 2.999210 3.737447 3.737606 4.593503 5.052950 1.819216 0.000000 2.508492 3.581766 3.462774 2.215941 4.160148 3.057455 3.576942 1.101929 4.722171 2.580869 4.660538 3.855251 4.867902 4.082039 3.871980 5.158442 3.966354 2.878257 4.494939 3.883313 0.000000 2.436126 2.652553 2.976960 2.250809 2.952114 2.755244 3.364288 1.100535 4.450285 3.495333 3.364183 2.771559 5.131780 4.786857 2.407864 3.979554 3.818304 2.959867 3.993250 4.132420 1.813938 0.000000 5.024780 5.633961 2.194220 3.047605 2.619085 3.074924 3.467329 4.421967 1.109354 3.649704 2.696534 3.403849 2.144221 3.163504 3.702439 2.723200 2.555713 4.117343 3.865523 3.789852 5.256674 4.769799 0.000000 4.545867 5.206908 2.183235 3.532042 2.896701 4.236351 2.636472 4.656585 1.109792 3.909314 3.752651 4.645244 2.157552 3.319341 3.791810 2.605204 3.963534 5.255995 2.748154 2.755028 5.514543 5.150592 1.759752 0.000000 2.998596 4.609175 3.022683 2.206349 4.434673 3.486169 2.894162 2.556602 3.621702 1.112784 5.188299 4.770414 3.148144 2.144844 4.617245 5.163043 3.797974 3.644295 3.971731 2.486425 2.438591 3.653773 4.449108 4.317941 0.000000 4.203656 5.589276 3.525351 2.181719 4.738985 2.625327 4.088511 2.882573 3.929293 1.109740 4.957099 4.130415 3.329320 2.157585 5.062725 5.626554 2.794936 2.401288 5.182768 3.928457 2.609527 3.780021 4.379651 4.906939 1.762690 0.000000 5.213969 4.791603 3.543387 4.021829 2.177024 3.513026 4.694031 4.413386 4.158873 5.503599 1.106731 2.186493 5.458527 5.964669 2.471239 2.533025 3.880017 4.348177 4.773105 5.656045 5.389149 3.853612 3.645641 4.582561 6.177107 5.976419 0.000000 5.385681 5.475599 2.927636 3.491890 2.195375 2.880466 4.356452 4.473850 2.910509 4.686391 1.108968 2.176878 4.079545 4.758172 3.106398 2.483747 2.742641 3.883408 4.614039 5.080778 5.401620 4.323765 2.099819 3.457369 5.531355 5.191833 1.772197 0.000000 5.730065 5.864285 4.024536 3.544739 3.517231 2.178556 5.440174 4.136772 4.509850 4.728740 2.188460 1.107128 5.229309 5.302986 3.907882 4.345753 2.474929 2.528963 5.996494 6.150495 4.731219 3.750204 3.922312 5.393455 5.635614 4.729613 2.558989 2.459275 0.000000 4.377510 4.319135 3.492028 2.923826 2.885369 2.189771 4.581273 2.867426 4.549534 4.346359 2.179960 1.107779 5.393961 5.310395 2.779932 3.893314 3.098205 2.493055 5.107170 5.420388 3.525298 2.168318 4.340183 5.357714 4.979805 4.460091 2.462868 3.083340 1.771552 0.000000 5.795418 6.939495 3.578065 4.039897 4.776095 4.507105 4.145055 5.452422 2.237459 3.518770 5.191527 5.504080 1.098662 2.128268 5.692286 4.872690 3.813916 5.227022 4.724524 3.704111 5.944445 6.221656 2.634747 2.511205 4.078909 4.221900 6.216904 4.695021 6.024955 6.371946 0.000000 5.375451 6.864157 4.037662 3.574533 5.508946 4.158852 4.422256 4.729284 3.518741 2.238627 5.905378 5.599498 2.128363 1.098571 6.150644 6.024623 3.708020 4.393477 5.371361 3.798804 4.758038 5.704613 4.090993 4.214074 2.649724 2.500120 7.010631 5.739136 6.150003 6.249999 2.448261 0.000000 0.8180201 0.6157539 0.5038661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 7437 LenP2D= 25340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -939.960016437605 -939.772926941779 0.187089495826 -940.138453443922 -0.365526502143 -940.249202548170 -0.110749104248 -940.415718518454 -0.166515970285 -940.424891527636 -0.009173009181 -940.426141378651 -0.001249851016 -940.426271572170 -0.000130193518 -940.426309769265 -0.000038197096 -940.426314093875 -0.000004324609 -940.426384401071 -0.000070307197 -940.426385007020 -0.000000605949 -940.426384989480 0.000000017540 -940.426385039719 -0.000000050238 -940.426385040474 -0.000000000755 -940.426385041097 -0.000000000623 -940.426385041111 -0.000000000014 -940.426385041142 -0.000000000032 -940.426385041 18 9.377377709113e+02 -4.458765341992e+03 1.454747390984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92469909e+00 2.92154019e-01 -2.81452183e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.082784612 -0.092075906 -0.049788807 0.133585633 0.064122109 0.047471617 -0.007298917 -0.002923637 0.012628322 -0.003312955 0.003707573 -0.011366199 0.002482190 -0.000632544 -0.004226806 -0.000289922 0.000998838 -0.000503160 -0.027843753 0.003850358 0.020133166 -0.018839153 0.020579746 -0.019396824 0.000760432 -0.001343617 -0.002089766 0.002926652 0.001692726 0.003713538 -0.000733513 0.002676301 0.003843054 0.000892648 0.002839924 -0.003030064 -0.000908599 0.001099680 0.010705606 -0.001422909 -0.002894146 -0.010321524 0.007486057 -0.004242309 -0.002053484 -0.001235577 -0.003055847 0.006854562 -0.007224351 -0.003082462 0.002438399 -0.000437616 -0.002574577 -0.007140836 0.007049080 0.001228632 0.002312078 -0.006075112 -0.003061378 -0.000256349 -0.002308250 -0.003397503 -0.003896284 0.005830651 0.004318398 0.003083510 0.000507849 0.010579806 0.002593140 0.002587321 -0.000185773 0.007416595 0.007558077 -0.006952827 -0.002623784 0.000717717 0.002620499 -0.007279146 0.003852529 0.005014575 0.003047144 -0.008173196 0.001273949 0.003150764 -0.003102616 0.005505892 -0.003406892 0.007792599 0.000261200 -0.003107479 -0.006374141 -0.001261040 0.005905808 -0.005664243 -0.004686639 -0.004809898 0.133585633 0.021959619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.462294271282 -940.462351507033 -0.000057235751 -940.462296550074 0.000054956960 -940.462364135545 -0.000067585472 -940.462366687203 -0.000002551658 -940.462670793256 -0.000304106053 -940.462671609138 -0.000000815881 -940.462671496428 0.000000112710 -940.462671662385 -0.000000165957 -940.462671668266 -0.000000005881 -940.462671669094 -0.000000000828 -940.462671669119 -0.000000000025 -940.462671669113 0.000000000005 -940.462671669135 -0.000000000022 -940.462671669 14 9.364919622264e+02 -4.420159843001e+03 1.436365304923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -88.169820 -18.708745 -9.930331 -9.927521 -9.922934 -9.922681 -9.910075 -9.907442 -9.907065 -9.906903 -9.900558 -9.895133 -9.892529 -9.887042 -7.766536 -5.787055 -5.785260 -5.779457 -0.859052 -0.797045 -0.728881 -0.718336 -0.713183 -0.652580 -0.648556 -0.636941 -0.585161 -0.559551 -0.536913 -0.531479 -0.495159 -0.451379 -0.439564 -0.425348 -0.419001 -0.415323 -0.405812 -0.385975 -0.378667 -0.375101 -0.358940 -0.353455 -0.344088 -0.337379 -0.331188 -0.324448 -0.323449 -0.307293 -0.303804 -0.293047 -0.289084 -0.271733 -0.263909 -0.257961 -0.220130 -0.183764 -0.164598 -0.026079 -0.024655 -0.008715 -0.001221 0.076231 0.085834 0.092774 0.097947 0.102752 0.104854 0.110079 0.112935 0.115124 0.128651 0.132367 0.139613 0.144279 0.150994 0.156755 0.168992 0.175858 0.181492 0.188681 0.193853 0.196360 0.202343 0.208630 0.209926 0.219129 0.224988 0.236715 0.246273 0.249599 0.274498 0.276521 0.295748 0.301831 0.304985 0.310727 0.329515 0.333586 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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 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 -88.16982 -18.70874 -9.93033 -9.92752 -9.92293 -9.92268 -9.91007 -9.90744 -9.90707 -9.90690 -9.90056 -9.89513 -9.89253 -9.88704 -7.76654 -5.78706 -5.78526 -5.77946 -0.85905 -0.79705 -0.72888 -0.71834 -0.71318 -0.65258 -0.64856 -0.63694 -0.58516 -0.55955 -0.53691 -0.53148 -0.49516 -0.45138 -0.43956 -0.42535 -0.41900 -0.41532 -0.40581 -0.38597 -0.37867 -0.37510 -0.35894 -0.35346 -0.34409 -0.33738 -0.33119 -0.32445 -0.32345 -0.30729 -0.30380 -0.29305 -0.28908 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74117 1.22714 0.98048 1.00442 1.12738 0.79423 1.79299 1.80230 1.79511 0.21062 0.20966 0.21082 0.63980 0.75409 0.66176 0.33136 0.60101 0.45544 1.13285 0.85903 0.97140 1.03024 0.96468 1.12455 1.16379 0.40638 0.47061 0.50721 1.17440 0.81393 0.71946 0.52950 0.85363 0.85737 0.84832 -0.03949 -0.09033 -0.01263 1.17440 0.81393 0.71946 0.52910 0.84332 0.86448 0.85356 -0.09828 -0.04739 -0.03182 1.17427 0.81413 0.71737 0.68130 0.91867 0.84293 0.90366 0.19700 0.04659 0.16950 1.17430 0.81414 0.72063 0.66056 0.89973 0.84788 0.90832 0.19078 0.06790 0.18464 1.17440 0.81395 0.71619 0.84365 0.84800 0.91433 0.85953 0.18082 0.21364 0.26088 1.17440 0.81395 0.71576 0.85028 0.88280 0.86175 0.87675 0.15138 0.31284 0.20879 1.17426 0.81411 0.72162 0.68456 0.86347 0.91245 0.90161 0.07265 0.18463 0.19927 1.17427 0.81411 0.72131 0.69853 0.88102 0.89000 0.90283 0.09236 0.14482 0.19944 1.17429 0.81424 0.72161 0.63075 0.91076 0.88387 0.86189 0.19239 0.14106 0.09120 1.17429 0.81424 0.72147 0.63288 0.90511 0.88417 0.86793 0.18503 0.14224 0.09030 1.17445 0.81416 0.75027 0.51599 0.88056 0.80141 0.90135 0.12861 0.17149 0.07518 1.17444 0.81416 0.75005 0.51223 0.87125 0.81864 0.89528 0.10008 0.21063 0.06532 0.50780 0.21536 0.51385 0.29472 0.51301 0.26052 0.51422 0.28860 0.50632 0.20310 0.51014 0.20872 0.51094 0.23166 0.50772 0.16400 0.51043 0.25957 0.51071 0.27049 0.51138 0.26737 0.51090 0.27007 0.51407 0.27397 0.51608 0.29307 0.51445 0.27883 0.51516 0.28285 0.51515 0.27649 0.51514 0.27674 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 S O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.660231 -0.630754 0.345848 0.379251 -0.465428 -0.468861 -0.825385 -0.848703 -0.528633 -0.518691 -0.422065 -0.417658 -0.213458 -0.212078 0.276845 0.191432 0.226471 0.197180 0.290577 0.281138 0.257392 0.328276 0.229997 0.218797 0.221245 0.219034 0.211969 0.190842 0.206719 0.201991 0.208360 0.208119 0.00000 -1.99489825e+00 4.05402884e-02 -3.83053343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0705 0.1030 -0.9736 5.1642 -113.7946 -89.7300 -86.7704 3.0745 -4.0094 0.7987 -17.0296 7.0350 9.9946 3.0745 -4.0094 0.7987 -135.8336 18.3784 2.8287 -14.2911 13.5045 -8.3822 -14.9961 0.8271 -0.4764 -1.1473 -1939.4711 -1241.7736 -710.2465 113.9022 -54.5062 39.2294 -4.8265 -0.0276 -6.2939 -469.8078 -381.5546 -328.2957 6.5731 9.6787 13.8785 0 -940.4626717 4.438E-9 1.581E-4 -12.6611014,5.2303278,7.4307736,2.2857854,-2.9809022,0.5938496 C01 [X(C12H18O1S1)] -1.9948982 0.0405403 -0.3830533 @ -0.000971368 0.000002965 0.000073335 0.000447135 0.000319317 0.000168442 -0.000097513 0.000065019 -0.000012100 -0.000100179 0.000042166 0.000081610 -0.000010347 -0.000059073 -0.000003986 0.000035633 0.000052457 -0.000053509 0.000592721 -0.000081734 -0.000600040 0.000281055 -0.000306412 0.000229447 -0.000049941 -0.000021706 0.000108372 0.000050419 -0.000020122 -0.000041879 0.000010588 0.000029956 0.000018361 -0.000064251 0.000013684 0.000001671 0.000018992 -0.000027715 -0.000025044 -0.000033103 -0.000048847 -0.000029593 0.000053981 0.000026205 -0.000006384 0.000000478 -0.000031512 0.000044739 -0.000059372 -0.000039364 0.000024764 -0.000010738 -0.000027718 -0.000048201 -0.000046452 0.000002480 0.000126815 -0.000089592 -0.000045907 0.000068223 0.000005771 0.000033719 -0.000096452 -0.000025498 0.000057958 -0.000021873 0.000022965 0.000055185 -0.000001422 0.000041111 0.000000704 0.000038320 0.000033154 -0.000038692 -0.000014026 0.000036666 -0.000006194 -0.000050236 0.000004390 0.000045053 0.000064058 -0.000052663 -0.000005811 0.000040312 -0.000021008 0.000028971 -0.000054006 0.000048811 0.000025803 -0.000028493 -0.000033355 -0.000018377 0.000043961 -0.000018488 -0.000022458 -0.000045186 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000144497 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19279999999992 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29106.inp" -scrdir="/scratch/" chk=000144497-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 000144497 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001138 0.000210 0.027405 0.005504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.312440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.8399093640 184 420 184 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.681508 0.000000 2.833693 3.564955 0.000000 2.848531 3.872321 1.582362 0.000000 3.394197 3.358367 1.562917 2.586171 0.000000 4.229224 4.931120 2.583951 1.561023 2.975401 0.000000 1.956775 2.900233 1.542480 2.495673 2.530128 3.891313 0.000000 1.961742 2.874658 2.516939 1.542666 3.072314 2.552560 2.761670 0.000000 4.233219 5.037866 1.560575 2.605713 2.549128 3.186916 2.535965 3.917239 0.000000 3.470443 4.897999 2.592445 1.562463 3.970984 2.554392 3.043465 2.503721 3.011531 0.000000 4.617675 4.548674 2.601735 3.035007 1.546771 2.558851 3.926853 3.690004 3.171049 4.457431 0.000000 4.635958 4.800499 3.036910 2.602555 2.562417 1.546330 4.383785 3.131665 3.777765 3.959026 1.545800 0.000000 4.791959 5.955821 2.592245 2.948105 3.909251 3.547870 3.255653 4.354688 1.512532 2.524881 4.393831 4.600785 0.000000 4.517130 5.910874 2.943893 2.592380 4.411080 3.298062 3.457205 3.858375 2.525141 1.513213 4.864536 4.659220 1.357232 0.000000 2.877509 2.423547 2.193618 2.898869 1.107764 3.432057 2.652010 2.786773 3.497982 4.346284 2.192313 2.894025 4.757660 5.064612 0.000000 3.997567 3.799753 2.178912 3.534164 1.109473 3.969129 2.815188 4.067487 2.687718 4.758671 2.184124 3.515230 4.181353 4.944464 1.769312 0.000000 4.996016 5.792114 2.863317 2.176768 3.398371 1.108668 4.275131 3.494581 2.876558 2.719472 2.862797 2.183209 3.016818 2.935063 4.114429 4.206053 0.000000 4.660071 5.434386 3.539998 2.188457 3.980055 1.108749 4.670889 2.766319 4.183457 2.781653 3.516297 2.188334 4.287893 3.727602 4.261558 5.020067 1.775170 0.000000 2.462626 2.836703 2.233999 3.466654 2.662636 4.728792 1.101983 3.613098 3.029115 4.134271 4.192723 4.949191 3.978839 4.415744 2.678022 2.546232 5.095590 5.585552 0.000000 2.497152 3.759949 2.221013 2.898356 3.506012 4.365347 1.102396 3.312328 2.710153 2.847889 4.796918 5.140071 2.925064 2.999210 3.737447 3.737606 4.593502 5.052950 1.819216 0.000000 2.508492 3.581766 3.462775 2.215941 4.160148 3.057455 3.576943 1.101929 4.722171 2.580869 4.660538 3.855251 4.867903 4.082040 3.871980 5.158442 3.966355 2.878258 4.494939 3.883313 0.000000 2.436127 2.652553 2.976960 2.250809 2.952114 2.755244 3.364288 1.100536 4.450285 3.495333 3.364183 2.771559 5.131781 4.786857 2.407864 3.979554 3.818304 2.959867 3.993249 4.132420 1.813939 0.000000 5.024780 5.633962 2.194220 3.047605 2.619086 3.074924 3.467330 4.421967 1.109354 3.649704 2.696535 3.403849 2.144221 3.163504 3.702439 2.723200 2.555712 4.117343 3.865524 3.789852 5.256675 4.769799 0.000000 4.545867 5.206908 2.183235 3.532042 2.896701 4.236350 2.636471 4.656585 1.109792 3.909315 3.752651 4.645244 2.157552 3.319342 3.791809 2.605203 3.963533 5.255995 2.748154 2.755028 5.514543 5.150591 1.759752 0.000000 2.998596 4.609175 3.022682 2.206349 4.434673 3.486169 2.894162 2.556602 3.621702 1.112784 5.188299 4.770414 3.148144 2.144844 4.617246 5.163043 3.797974 3.644296 3.971731 2.486424 2.438592 3.653773 4.449108 4.317941 0.000000 4.203656 5.589276 3.525351 2.181719 4.738984 2.625327 4.088511 2.882573 3.929293 1.109740 4.957099 4.130415 3.329321 2.157585 5.062725 5.626554 2.794936 2.401288 5.182768 3.928457 2.609527 3.780021 4.379651 4.906939 1.762690 0.000000 5.213969 4.791604 3.543387 4.021828 2.177024 3.513025 4.694032 4.413386 4.158873 5.503599 1.106730 2.186493 5.458527 5.964669 2.471239 2.533026 3.880017 4.348176 4.773104 5.656045 5.389149 3.853612 3.645641 4.582561 6.177107 5.976419 0.000000 5.385681 5.475599 2.927636 3.491890 2.195376 2.880466 4.356452 4.473850 2.910509 4.686391 1.108968 2.176879 4.079545 4.758173 3.106398 2.483747 2.742641 3.883409 4.614038 5.080778 5.401620 4.323765 2.099819 3.457369 5.531355 5.191833 1.772196 0.000000 5.730065 5.864285 4.024536 3.544738 3.517231 2.178556 5.440174 4.136772 4.509850 4.728740 2.188460 1.107128 5.229309 5.302986 3.907881 4.345754 2.474929 2.528962 5.996494 6.150494 4.731219 3.750204 3.922312 5.393454 5.635614 4.729613 2.558989 2.459275 0.000000 4.377510 4.319136 3.492028 2.923826 2.885369 2.189770 4.581273 2.867427 4.549534 4.346359 2.179960 1.107779 5.393961 5.310394 2.779933 3.893315 3.098205 2.493054 5.107169 5.420387 3.525298 2.168318 4.340183 5.357713 4.979805 4.460090 2.462868 3.083340 1.771552 0.000000 5.795418 6.939495 3.578065 4.039897 4.776095 4.507105 4.145054 5.452422 2.237459 3.518770 5.191527 5.504079 1.098661 2.128268 5.692285 4.872689 3.813915 5.227022 4.724524 3.704111 5.944446 6.221656 2.634746 2.511205 4.078909 4.221900 6.216903 4.695021 6.024954 6.371945 0.000000 5.375451 6.864157 4.037661 3.574533 5.508946 4.158852 4.422256 4.729284 3.518741 2.238628 5.905378 5.599497 2.128363 1.098570 6.150644 6.024623 3.708019 4.393477 5.371361 3.798804 4.758038 5.704613 4.090992 4.214074 2.649724 2.500120 7.010631 5.739135 6.150002 6.249998 2.448261 0.000000 C12H18OS 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 0 192.19279999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,13.1,14.3/rA:32S3O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s1s3;s1s4;s3;s4;s5;s6s11;s9;s10s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8180201 0.6157540 0.5038661 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= 7750 NPrTT= 38022 LenC2= 7437 LenP2D= 25340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.78D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -939.966854101275 -939.155980572880 0.810873528394 -939.873340417214 -0.717359844333 -939.878908187175 -0.005567769962 -940.424146150745 -0.545237963569 -940.456238022176 -0.032091871432 -940.458807173717 -0.002569151540 -940.462157877643 -0.003350703927 -940.462360149344 -0.000202271701 -940.462409683812 -0.000049534468 -940.462412884295 -0.000003200483 -940.462605669916 -0.000192785620 -940.462606722863 -0.000001052947 -940.462606544532 0.000000178331 -940.462606756183 -0.000000211651 -940.462606796797 -0.000000040614 -940.462606798444 -0.000000001646 -940.462606798738 -0.000000000295 -940.462606798711 0.000000000028 -940.462606798753 -0.000000000043 -940.462606799 20 9.364922302444e+02 -4.420160268312e+03 1.436365521905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023797. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 2.40D+02 7.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 1.57D+02 4.98D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 6.05D-01 1.79D-01. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 3.01D-04 1.83D-03. 51 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 1.87D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 1.33D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 8.10D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.484 -6.522 133.199 -0.231 -3.251 135.954 291.885 -25.116 229.060 2.109 -15.815 270.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2140.300S 2017-07-19T01:55:32.000+02:00 -88.16980 -18.70874 -9.93033 -9.92753 -9.92293 -9.92267 -9.91007 -9.90743 -9.90708 -9.90689 -9.90056 -9.89513 -9.89253 -9.88704 -7.76652 -5.78704 -5.78525 -5.77944 -0.85904 -0.79705 -0.72888 -0.71834 -0.71318 -0.65258 -0.64856 -0.63694 -0.58517 -0.55955 -0.53691 -0.53148 -0.49516 -0.45138 -0.43955 -0.42535 -0.41900 -0.41532 -0.40581 -0.38598 -0.37867 -0.37510 -0.35894 -0.35345 -0.34409 -0.33738 -0.33119 -0.32445 -0.32345 -0.30730 -0.30381 -0.29305 -0.28908 -0.27173 -0.26391 -0.25797 -0.22013 -0.18376 -0.16459 -0.02608 -0.02465 -0.00871 -0.00122 0.07623 0.08584 0.09277 0.09794 0.10275 0.10486 0.11008 0.11294 0.11512 0.12865 0.13237 0.13961 0.14428 0.15099 0.15675 0.16899 0.17586 0.18149 0.18868 0.19385 0.19636 0.20235 0.20863 0.20993 0.21913 0.22499 0.23671 0.24627 0.24960 0.27452 0.27651 0.29575 0.30183 0.30498 0.31074 0.32951 0.33359 0.34056 0.34065 0.35393 0.35746 0.37463 0.38679 0.39048 0.40455 0.41041 0.41620 0.42955 0.44105 0.44652 0.45936 0.46623 0.48636 0.50021 0.50490 0.52736 0.53393 0.54628 0.55515 0.56066 0.58558 0.60142 0.61494 0.62937 0.65770 0.68523 0.70186 0.71260 0.73302 0.76030 0.80547 0.81441 0.83656 0.86027 0.88433 0.90384 0.91158 0.92134 0.94803 0.97035 0.99960 1.00167 1.00942 1.03574 1.05092 1.08767 1.09502 1.10964 1.15052 1.15301 1.16572 1.18094 1.18851 1.21610 1.22715 1.22906 1.26066 1.26925 1.31898 1.33592 1.36421 1.43251 1.46031 1.47605 1.52863 5.10004 5.14833 5.15483 7.43885 22.39490 22.49339 22.57749 22.58971 22.62655 22.63866 22.66399 22.67530 22.68826 22.69675 22.70318 22.72710 41.45326 191.68087 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 S O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.660458 -0.630808 0.346173 0.379267 -0.465628 -0.468924 -0.825508 -0.848743 -0.528956 -0.518761 -0.422035 -0.417596 -0.213403 -0.211928 0.276897 0.191426 0.226443 0.197190 0.290582 0.281145 0.257389 0.328272 0.230059 0.218854 0.221213 0.219016 0.211971 0.190847 0.206716 0.201955 0.208351 0.208068 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 S O C C C C C C C C C C C C 0.660458 -0.630808 0.346173 0.379267 0.002695 -0.045291 -0.253782 -0.263082 -0.080043 -0.078532 -0.019217 -0.008926 -0.005052 -0.003860 0.00000 1.95939351e+00 -3.91015947e-01 3.69332975e-01 1.49484447e+02 -6.52222416e+00 1.33198530e+02 -2.31243176e-01 -3.25082551e+00 1.35953896e+02 -19.2148 -11.4104 -0.0018 -0.0015 -0.0013 5.4240 76.2150 106.4847 150.4179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.0914 106.4006 150.4026 172.0758 203.0782 221.1332 250.9117 288.2957 317.3284 333.0985 340.5549 374.4262 382.4236 411.5089 444.0283 478.5970 483.9628 520.6990 561.5944 601.6201 618.4280 632.8861 664.5666 751.4163 776.6264 798.8018 832.3632 836.0981 860.2418 876.6660 882.9879 901.4387 920.1170 931.7486 974.8815 977.1861 984.3963 1005.6879 1033.4200 1041.3423 1059.8929 1074.4482 1088.6186 1116.3225 1142.6060 1157.6856 1177.7203 1181.8599 1188.2053 1208.3243 1220.3490 1227.1521 1244.5046 1269.5760 1271.6858 1288.1026 1321.6053 1328.8818 1334.1005 1343.9021 1353.8601 1356.9266 1379.8349 1422.9415 1442.0060 1449.9860 1458.6900 1466.6507 1475.6536 1480.8776 1492.0714 1684.2441 2932.0845 2961.0448 2965.4235 2968.7649 2971.6354 2982.8763 2987.6112 2999.6078 3019.2854 3022.7946 3031.6192 3031.8209 3040.7229 3044.9368 3096.6375 3119.2760 3128.0219 3128.1187 5.1475 3.0463 3.7818 3.1643 2.8453 4.4082 4.0839 2.7081 2.4694 2.0247 2.2860 2.0425 3.3553 2.5051 2.9477 3.8824 3.4913 4.0108 2.4723 4.8726 3.4836 3.4081 1.2179 3.1524 10.7659 1.6009 2.0508 2.2538 2.0506 1.8698 1.9556 1.9203 2.1569 2.0729 1.4613 1.6057 1.7497 1.8662 1.5937 1.7981 1.6007 1.9960 1.7115 1.8782 1.6222 1.5502 1.5187 1.5443 1.3415 1.2147 1.4966 1.2840 1.5683 1.5306 1.3591 1.5840 1.5369 1.6774 1.5249 1.4029 1.4518 1.4137 1.6009 1.0992 1.1005 1.0830 1.0876 1.0827 1.0798 1.0844 1.0850 6.5326 1.0654 1.0602 1.0603 1.0600 1.0664 1.0639 1.0926 1.0980 1.1006 1.0979 1.0972 1.0574 1.0611 1.0976 1.0838 1.1091 1.1084 1.0996 0.0176 0.0203 0.0504 0.0552 0.0691 0.1270 0.1515 0.1326 0.1465 0.1324 0.1562 0.1687 0.2891 0.2499 0.3424 0.5240 0.4818 0.6407 0.4594 1.0391 0.7850 0.8043 0.3169 1.0487 3.8258 0.6018 0.8371 0.9283 0.8941 0.8467 0.8983 0.9194 1.0759 1.0603 0.8183 0.9034 0.9990 1.1120 1.0028 1.1488 1.0594 1.3576 1.1950 1.3790 1.2478 1.2241 1.2411 1.2709 1.1159 1.0449 1.3132 1.1392 1.4312 1.4535 1.2949 1.5485 1.5816 1.7453 1.5991 1.4929 1.5679 1.5336 1.7959 1.3113 1.3483 1.3415 1.3635 1.3722 1.3853 1.4011 1.4231 10.9181 5.3963 5.4767 5.4938 5.5046 5.5483 5.5773 5.7459 5.8207 5.9111 5.9108 5.9416 5.7265 5.7802 5.9961 6.1233 6.3581 6.3896 6.3395 7.5416 2.7439 3.0289 1.3538 0.6616 3.1241 4.3567 1.0549 1.4429 2.9145 0.4022 0.1687 4.2953 2.2206 2.2109 3.5463 5.3735 1.1210 0.1308 1.3548 0.7959 1.3384 48.0653 2.7506 45.8219 3.9651 1.4389 4.4312 0.7146 0.9549 1.7872 5.2564 0.3404 4.4493 4.0039 5.7466 0.5031 4.9188 0.3373 0.3229 9.6086 5.1624 0.0223 0.8050 0.0171 0.7095 2.1300 0.6949 1.1708 1.4974 4.2588 0.2295 0.2196 0.1029 3.2314 0.8710 2.3884 4.2165 0.7025 0.3980 0.2047 1.9529 0.3646 14.8706 13.9801 7.3797 10.7814 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