Gaussian 09 GINC-KIMIK2032 CBGUSER 000066282 EM64L-G09RevD.01 31-May-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 80.1078 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26110.inp" -scrdir="/scratch/" chk=000066282.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 000066282 1 2 3 4 5 6 7 8 9 10 11 12 13 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 4 4 4 5 5 2 4 3 6 7 5 8 9 10 11 12 13 1.813 1.8078 1.4949 1.0947 1.0951 1.3379 1.0877 1.0933 1.0931 1.0932 1.0845 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 5 1 1 1 9 9 10 3 3 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 4 3 6 7 6 7 7 5 8 8 9 10 11 10 11 11 12 13 13 98.4292 110.1655 109.1844 108.9926 108.9822 111.2636 108.2067 123.8773 117.7971 118.3056 109.233 110.4129 110.4233 108.5081 108.5069 109.7079 120.4207 121.5817 117.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 1 1 6 6 7 7 2 2 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 5 3 6 7 9 10 11 5 8 5 8 5 8 12 13 12 13 -179.9999 -60.3521 57.6573 179.835 60.5885 -60.9136 -119.1455 62.51 121.0841 -57.2604 1.8479 -176.4966 -179.1859 0.871 -0.8492 179.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 13 13 13 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= 1275 NPrTT= 6014 LenC2= 1248 LenP2D= 4456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00277 0.00295 0.01797 0.02911 0.03176 0.05885 0.06548 0.09792 0.10279 0.10464 0.13516 0.14075 0.15994 0.16005 0.16013 0.16333 0.16456 0.20283 0.22058 0.22573 0.25040 0.27098 0.33292 0.34273 0.34331 0.34452 0.34628 0.34916 0.35312 0.35469 0.39485 0.60385 RFO step: Lambda=-6.02689603D-08. 1 2 0.00126968 0.00000076 0.00000082 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.61928 3.56029 2.84108 2.08906 2.08351 2.56552 2.07700 2.08128 2.08299 2.08213 2.07024 2.07303 1.72069 1.90990 1.84671 1.89700 1.93834 1.95474 1.91360 2.17029 2.02242 2.09043 1.85915 1.92785 1.93089 1.91043 1.90868 1.92557 2.12022 2.12293 2.04003 -2.78371 -0.69408 1.35987 3.13516 1.06195 -1.07528 -1.99286 1.13819 2.25794 -0.89419 0.11193 -3.04020 -3.13761 0.00600 0.01491 -3.12466 -0.00005 0.00000 0.00006 0.00004 0.00004 0.00001 0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00036 -0.00032 0.00018 0.00006 0.00014 0.00006 0.00008 0.00012 0.00010 0.00011 0.00005 0.00006 0.00008 0.00009 0.00024 0.00014 -0.00015 -0.00011 -0.00019 0.00004 0.00007 -0.00011 0.00014 0.00023 0.00016 -0.00017 -0.00013 -0.00023 -0.00004 0.00001 0.00003 -0.00232 -0.00230 -0.00233 0.00032 0.00032 0.00034 0.00077 0.00042 0.00050 0.00016 0.00093 0.00059 -0.00031 -0.00007 0.00005 0.00028 -0.00011 0.00005 0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00015 0.00001 -0.00002 0.00030 -0.00013 -0.00013 -0.00001 -0.00008 -0.00015 0.00022 -0.00004 -0.00002 0.00008 0.00004 0.00005 -0.00011 0.00009 -0.00002 -0.00007 0.00094 0.00079 0.00091 0.00044 0.00042 0.00052 0.00049 0.00043 0.00059 0.00053 0.00079 0.00073 -0.00022 0.00021 -0.00016 0.00027 -0.00047 -0.00027 0.00020 0.00012 0.00013 0.00001 0.00006 0.00008 0.00012 0.00012 0.00006 0.00005 -0.00007 0.00010 0.00022 0.00044 -0.00027 -0.00024 -0.00020 -0.00004 -0.00008 0.00011 0.00010 0.00021 0.00025 -0.00013 -0.00007 -0.00034 0.00005 -0.00001 -0.00004 -0.00137 -0.00152 -0.00142 0.00076 0.00075 0.00086 0.00126 0.00086 0.00109 0.00068 0.00172 0.00132 -0.00053 0.00013 -0.00011 0.00055 3.61881 3.56002 2.84128 2.08918 2.08363 2.56553 2.07706 2.08136 2.08311 2.08225 2.07030 2.07308 1.72062 1.91000 1.84694 1.89743 1.93806 1.95450 1.91340 2.17024 2.02235 2.09054 1.85925 1.92806 1.93113 1.91031 1.90860 1.92523 2.12027 2.12292 2.03999 -2.78508 -0.69559 1.35845 3.13592 1.06270 -1.07441 -1.99160 1.13905 2.25903 -0.89351 0.11365 -3.03888 -3.13814 0.00613 0.01480 -3.12411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000022 0.002764 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097375e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 2 2 3 3 4 4 4 5 5 2 4 3 6 7 5 8 9 10 11 12 13 1.9152 1.884 1.5034 1.1055 1.1025 1.3576 1.0991 1.1014 1.1023 1.1018 1.0955 1.097 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 1 1 1 3 3 6 2 2 5 1 1 1 9 9 10 3 3 12 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 4 3 6 7 6 7 7 5 8 8 9 10 11 10 11 11 12 13 13 98.5884 109.4291 105.8089 108.69 111.0586 111.9982 109.6411 124.3482 115.8764 119.7727 106.5216 110.4578 110.6316 109.4598 109.3591 110.3271 121.4799 121.6348 116.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 2 2 2 1 1 6 6 7 7 2 2 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 5 5 5 3 6 7 9 10 11 5 8 5 8 5 8 12 13 12 -159.4947 -39.7677 77.9148 179.6312 60.8452 -61.609 -114.1825 65.2135 129.3706 -51.2334 6.4132 -174.1908 -179.7718 0.3439 0.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 80.1078 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.812995 0.000000 2.718521 1.494913 0.000000 1.807779 2.741514 4.112330 0.000000 3.766141 2.500922 1.337935 5.093813 0.000000 2.406206 1.094740 2.120818 2.894857 3.199412 0.000000 2.403881 1.095148 2.149784 2.866206 2.639631 1.773975 0.000000 3.035181 2.221350 1.087694 4.566777 2.086443 2.545853 3.111981 0.000000 2.401115 3.729216 4.998438 1.093259 5.989924 3.915230 3.892290 5.353648 0.000000 2.416914 2.913318 4.323528 1.093126 5.408092 2.639844 3.151782 4.679202 1.774504 0.000000 2.417098 2.916613 4.326178 1.093189 5.080240 3.194526 2.613249 4.996649 1.774541 1.787722 0.000000 4.620578 3.483721 2.106067 6.079429 1.084472 4.098221 3.720425 2.402955 6.933348 6.384059 6.127580 0.000000 4.069868 2.757543 2.118006 5.136968 1.084480 3.513446 2.438811 3.066637 6.057796 5.519155 4.890916 1.859131 0.000000 13.0199016 1.8247370 1.7270473 -7.67015 -5.69371 -5.68840 -5.67819 -0.75588 -0.70286 -0.63189 -0.54764 -0.50319 -0.42844 -0.40008 -0.39136 -0.38172 -0.36313 -0.33205 -0.31021 -0.27473 -0.23255 -0.18004 -0.03018 0.02658 0.07040 0.09334 0.11913 0.12769 0.15079 0.16179 0.16626 0.17637 0.19843 0.23020 0.25211 0.25777 0.26617 0.27345 0.29460 0.30638 0.32803 0.35461 0.36315 0.39345 0.42307 0.51942 0.56095 0.58504 0.61610 0.61650 0.69888 0.76763 0.86138 0.89347 0.95782 1.01431 1.02865 1.06786 1.10430 1.11198 1.18650 1.22969 1.35125 5.15010 5.15587 5.23426 7.35508 22.38682 22.55291 22.60448 22.69308 191.59401 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 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 -88.06663 -9.91944 -9.90866 -9.90860 -9.89294 -7.67015 -5.69371 -5.68840 -5.67819 -0.75588 -0.70286 -0.63189 -0.54764 -0.50319 -0.42844 -0.40008 -0.39136 -0.38172 -0.36313 -0.33205 -0.31021 -0.27473 -0.23255 -0.18004 -0.03018 0.02658 0.07040 0.09334 0.11913 0.12769 0.15079 0.16179 0.16626 0.17637 0.19843 0.23020 0.25211 0.25777 0.26617 0.27345 0.29460 0.30638 0.32803 0.35461 0.36315 0.39345 0.42307 0.51942 0.56095 0.58504 0.61610 0.61650 0.69888 0.76763 0.86138 0.89347 0.95782 1.01431 1.02865 1.06786 1.10430 1.11198 1.18650 1.22969 1.35125 5.15010 5.15587 5.23426 7.35508 22.38682 22.55291 22.60448 22.69308 191.59401 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11460 0.00006 -0.00190 -0.00004 0.01812 -0.01350 -0.00267 0.02143 0.00674 0.00345 0.00227 0.00196 0.00037 -0.00064 0.00186 -0.00140 0.01264 0.00001 0.00023 0.00624 -0.00047 0.01386 0.00387 0.00236 0.00075 -0.00150 0.00013 -0.00010 0.00049 -0.00013 0.00051 -0.00116 0.00205 -0.00171 -0.00543 -0.00214 0.00173 -0.00106 0.00012 0.00170 0.00521 -0.00135 -0.01477 -0.01079 0.00268 0.00779 -0.00627 -0.00724 -0.01639 -0.00387 0.00686 -0.00108 -0.00493 0.00146 -0.00723 0.00361 -0.00089 -0.00071 -0.00471 0.00019 0.00061 0.00347 -0.00064 0.10875 -0.00054 -0.00056 -0.00010 0.00001 -1.52043 0.67075 0.00001 0.00001 0.00001 0.00000 -0.32336 0.00018 -0.00541 -0.00010 0.05418 -0.04042 -0.00801 0.06437 0.02023 0.01037 0.00683 0.00589 0.00110 -0.00195 0.00562 -0.00421 0.03830 0.00006 0.00071 0.01896 -0.00142 0.04250 0.01136 0.00689 0.00228 -0.00454 0.00042 -0.00011 0.00141 -0.00030 0.00175 -0.00349 0.00613 -0.00513 -0.01616 -0.00625 0.00492 -0.00310 0.00020 0.00465 0.01513 -0.00412 -0.04290 -0.03121 0.00787 0.02223 -0.01782 -0.02039 -0.04642 -0.01132 0.01949 -0.00314 -0.01406 0.00423 -0.02074 0.01026 -0.00276 -0.00170 -0.01337 0.00031 0.00228 0.01301 -0.00236 0.44330 -0.00164 -0.00164 -0.00028 -0.00001 1.82478 0.01364 -0.00011 -0.00012 -0.00009 -0.00004 0.54001 -0.00031 0.00958 0.00018 -0.12058 0.09051 0.01805 -0.14607 -0.04597 -0.02363 -0.01565 -0.01352 -0.00250 0.00453 -0.01300 0.00954 -0.09023 -0.00041 -0.00162 -0.04525 0.00328 -0.10504 -0.02333 -0.01389 -0.00546 0.01074 -0.00140 -0.00147 -0.00278 -0.00007 -0.00591 0.00799 -0.01360 0.01155 0.03531 0.01263 -0.00862 0.00612 0.00101 -0.00621 -0.02959 0.01000 0.08414 0.05982 -0.01625 -0.03944 0.03088 0.03337 0.07875 0.02325 -0.03372 0.00624 0.02489 -0.00834 0.03781 -0.01782 0.00701 -0.00044 0.02288 0.00197 -0.01032 -0.05928 0.01048 -2.52888 0.01300 0.01253 0.00199 0.00035 -1.31499 -0.00467 0.00024 0.00028 0.00023 0.00010 0.57091 -0.00031 0.00942 0.00017 -0.19216 0.14271 0.02817 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0.00106 0.00004 0.00173 0.00002 -0.00088 0.00088 0.00048 0.00030 -0.00073 0.00005 -0.00633 0.01311 0.03635 0.02730 -0.05591 0.00696 0.06847 -0.02498 0.00327 -0.05438 -0.06333 0.13235 0.01916 0.01318 -0.00019 -0.00530 -0.05623 0.08768 0.00193 -0.65432 -0.64592 -0.07921 -0.11211 -0.08548 -0.56608 0.62813 -1.24107 -0.19254 0.31434 0.39951 -0.02462 -0.88456 1.56666 0.90563 0.04062 1.45905 0.21409 -0.24299 -1.03646 2.73587 -0.64727 -0.39838 -0.38490 -0.32839 -0.17369 0.34496 1.09176 0.03445 -0.89097 -0.45901 -0.31058 -0.51291 0.22696 -2.58981 0.81140 -2.74657 0.01893 0.08766 -0.02400 -0.04144 -0.03129 -0.01237 -0.05129 0.07436 -0.00888 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74102 1.22740 0.97678 1.00964 1.07000 0.85275 1.78873 1.79586 1.81260 0.21240 0.21169 0.20905 0.57714 0.66365 0.87739 0.27784 0.51845 0.94524 1.17422 0.81421 0.71971 0.80577 0.86761 0.88204 0.95399 0.09198 0.14508 0.31025 1.17446 0.81417 0.76251 0.42169 0.88598 0.82241 0.88042 -0.02705 0.16145 0.11387 1.17418 0.81438 0.72248 0.80866 0.88091 0.90759 0.95385 0.17809 0.19117 0.25184 1.17444 0.81427 0.75997 0.55259 0.92590 0.82819 0.86913 0.16755 0.27131 0.19478 0.51209 0.22594 0.51415 0.22447 0.51873 0.24434 0.50871 0.23027 0.51145 0.23265 0.51165 0.23278 0.51783 0.25720 0.51813 0.25591 0.2643 -1.7683 -0.2031 1.7994 -34.4026 -40.7624 -39.3986 -2.8075 0.1532 -1.4747 3.7853 -2.5745 -1.2108 -2.8075 0.1532 -1.4747 -23.0888 -12.0338 -2.8395 -10.9188 0.2706 3.0345 -12.0075 -6.7015 -0.4496 3.9640 -743.5663 -130.0900 -84.4425 -15.8820 0.1828 -12.1515 1.0611 -0.1774 -0.1461 -159.8445 -151.1366 -33.6475 -2.8700 1.2324 -6.6359 0 0 0 0 0 0 0 0 0 0 0 0 0 80.1078 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.915242 0.000000 2.800733 1.503435 0.000000 1.884023 2.880173 4.207204 0.000000 3.824281 2.531141 1.357614 5.309520 0.000000 2.458427 1.105484 2.162595 2.791850 3.301326 0.000000 2.497417 1.102544 2.172032 3.201321 2.686898 1.804736 0.000000 3.099684 2.216008 1.099103 4.496937 2.129092 2.535876 3.126624 0.000000 2.437767 3.855758 5.075436 1.101366 6.167045 3.842540 4.187853 5.275917 0.000000 2.493236 3.045794 4.307835 1.102268 5.533868 2.556914 3.544255 4.428380 1.799133 0.000000 2.495279 3.055705 4.520032 1.101815 5.456523 3.011024 2.989327 5.026809 1.797644 1.809080 0.000000 4.689760 3.528473 2.143972 6.269778 1.095522 4.211147 3.778509 2.475585 7.084553 6.447158 6.497478 0.000000 4.116278 2.798194 2.146816 5.467839 1.097002 3.645226 2.497856 3.115870 6.340528 5.817357 5.402530 1.868285 0.000000 12.8098883 1.7216782 1.6252924 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1275 NPrTT= 6014 LenC2= 1243 LenP2D= 4396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -554.804401533429 -554.846804469538 -0.042402936109 -554.935971301293 -0.089166831755 -554.936195417013 -0.000224115719 -554.939495726932 -0.003300309919 -554.939801663086 -0.000305936155 -554.939808302373 -0.000006639287 -554.939808846611 -0.000000544237 -554.940033638940 -0.000224792330 -554.940033715493 -0.000000076553 -554.940033709562 0.000000005931 -554.940033720360 -0.000000010798 -554.940033721597 -0.000000001237 -554.940033721640 -0.000000000043 -554.940033721648 -0.000000000008 -554.940033722 15 5.533792212968e+02 -1.739275525296e+03 4.163221466487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03971860e-01 -6.95706542e-01 -7.99117754e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 16 6 6 6 6 1 1 1 1 1 1 1 1 0.002789980 0.040294828 0.003268304 -0.015454310 -0.014310109 -0.004120300 0.005956935 -0.000573451 -0.005483181 0.014795952 -0.011760504 0.000430605 -0.010520619 -0.000707274 0.006563396 0.003763770 -0.004655131 -0.006857078 -0.002375330 -0.004598211 0.004605711 0.002752693 0.005164956 -0.006479145 0.003336997 0.003979929 0.000722098 0.002581786 -0.005029323 -0.004987033 0.000836401 -0.005524106 0.004697118 -0.007743495 0.002061963 0.000620801 -0.000720759 -0.004343565 0.007018703 0.040294828 0.008998898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.946630152439 -554.946668645985 -0.000038493546 -554.946668667862 -0.000000021878 -554.946668796123 -0.000000128261 -554.946668807659 -0.000000011536 -554.946668809288 -0.000000001629 -554.946668809566 -0.000000000278 -554.946668809575 -0.000000000009 -554.946668809578 -0.000000000003 -554.946668810 9 5.529731886825e+02 -1.727451433608e+03 4.106868278445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4782188. IVT= 35892 IEndB= 35892 NGot= 939524096 MDV= 935636505 LenX= 935636505 LenY= 935630588 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 -88.070869 -9.927269 -9.915008 -9.913272 -9.898748 -7.671239 -5.694961 -5.690253 -5.679582 -0.736711 -0.690531 -0.624813 -0.548665 -0.500584 -0.425646 -0.391609 -0.381911 -0.376805 -0.362458 -0.324663 -0.309681 -0.276176 -0.229750 -0.182516 -0.039959 0.007237 0.045017 0.091621 0.115836 0.121591 0.143105 0.154694 0.162638 0.178607 0.185572 0.225082 0.251560 0.264863 0.267267 0.272420 0.295813 0.304360 0.322487 0.340760 0.366704 0.391384 0.420163 0.509742 0.549895 0.562982 0.608456 0.621184 0.683634 0.768081 0.851333 0.889896 0.952165 1.000945 1.020510 1.054834 1.079671 1.120132 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-0.52850 -0.78310 0.28550 0.09644 -0.28313 -0.55486 0.61588 -1.12428 -0.50676 0.03695 -0.10877 0.30658 0.49073 1.51590 1.09114 0.46965 1.23179 -0.15722 0.53472 -0.90259 -1.85486 1.89493 -0.14891 -0.78285 -0.22823 0.03524 0.31782 1.08388 0.03246 -0.73656 0.63868 0.32925 -0.22407 -0.06116 -2.56417 1.02129 -2.51924 0.03481 0.08882 -0.01467 -0.02715 -0.04414 -0.00886 -0.04690 0.08077 -0.00585 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74107 1.22732 0.97788 1.00910 1.07510 0.87289 1.78728 1.79580 1.81128 0.21297 0.21208 0.20968 0.55269 0.65636 0.85495 0.31315 0.58296 0.94545 1.17435 0.81422 0.71990 0.81437 0.84906 0.85717 0.93616 0.11514 0.16490 0.27864 1.17450 0.81421 0.76341 0.43211 0.88236 0.80815 0.87812 -0.04377 0.16677 0.11877 1.17428 0.81441 0.72189 0.81413 0.84519 0.90430 0.94188 0.18140 0.20585 0.24654 1.17448 0.81432 0.75914 0.56927 0.91897 0.81119 0.87139 0.15209 0.27650 0.19693 0.50745 0.23957 0.51094 0.22866 0.51363 0.25426 0.50610 0.23805 0.50787 0.23898 0.50820 0.23575 0.51270 0.26663 0.51235 0.26815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H H H H H 0.161980 -0.723922 0.005365 -0.849860 -0.544282 0.252988 0.260397 0.232105 0.255859 0.253148 0.256051 0.220672 0.219498 0.00000 1.26598072e-01 -6.64579413e-01 -2.41220190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3218 -1.6892 -0.6131 1.8256 -33.9405 -40.7023 -39.6580 -2.6134 -0.9734 -1.7432 4.1597 -2.6020 -1.5577 -2.6134 -0.9734 -1.7432 -21.3491 -10.0755 -17.2333 -9.2502 1.1777 -1.7925 -12.0780 -5.4053 -4.0601 3.5237 -786.8365 -128.3120 -91.5578 -14.5680 -11.2606 -10.7851 -8.1220 -16.2525 -10.2610 -167.4609 -159.3763 -34.1646 -8.2338 -1.7681 -5.2583 0 -554.9466688 4.753E-9 4.125E-5 3.0926426,-1.9345246,-1.158118,-1.9429951,-0.723694,-1.2960032 C01 [X(C4H8S1)] 0.1265981 -0.6645794 -0.2412202 @ -0.000028131 -0.000024623 -0.000031006 0.000138432 0.000102022 0.000078738 -0.000084101 -0.000012854 -0.000020181 -0.000054857 0.000059157 0.000031473 0.000015803 -0.000023177 -0.000020507 -0.000001459 -0.000022396 -0.000034388 -0.000034177 -0.000049455 0.000003874 0.000022204 0.000008319 -0.000019028 0.000022169 0.000017401 0.000001045 0.000011817 -0.000026000 -0.000027672 0.000014456 -0.000039529 0.000000941 -0.000021720 0.000011678 0.000008582 -0.000000437 -0.000000544 0.000028129 80.1078 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066282 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.1078 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15391.inp" -scrdir="/scratch/" chk=000066282-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 000066282 1 2 3 4 5 6 7 8 9 10 11 12 13 32 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000159 0.000058 0.035834 0.012069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 208.8447481796 74 164 74 24 24 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 80.1078 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.915242 0.000000 2.800733 1.503436 0.000000 1.884022 2.880173 4.207204 0.000000 3.824281 2.531142 1.357614 5.309520 0.000000 2.458426 1.105483 2.162595 2.791849 3.301326 0.000000 2.497417 1.102544 2.172032 3.201321 2.686899 1.804736 0.000000 3.099684 2.216008 1.099102 4.496937 2.129092 2.535876 3.126624 0.000000 2.437767 3.855758 5.075436 1.101366 6.167045 3.842539 4.187852 5.275917 0.000000 2.493236 3.045794 4.307835 1.102268 5.533869 2.556914 3.544255 4.428380 1.799133 0.000000 2.495279 3.055705 4.520032 1.101815 5.456523 3.011023 2.989327 5.026809 1.797644 1.809080 0.000000 4.689759 3.528473 2.143971 6.269777 1.095522 4.211147 3.778508 2.475585 7.084552 6.447157 6.497477 0.000000 4.116279 2.798195 2.146817 5.467839 1.097002 3.645227 2.497857 3.115870 6.340528 5.817358 5.402531 1.868284 0.000000 C4H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 80.1078 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,3.3/rA:13SCC3CC3HHHHHHHH/rB:s1;s2;s1;s3;s2;s2;s3;s4;s4;s4;s5;s5;/rC:;;;;;;;;;;;;; 12.8098855 1.7216782 1.6252924 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= 1275 NPrTT= 6014 LenC2= 1243 LenP2D= 4396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 3.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -554.814427129743 -554.847937988331 -0.033510858588 -554.940235695829 -0.092297707498 -554.942013966938 -0.001778271108 -554.946101414010 -0.004087447072 -554.946644946059 -0.000543532049 -554.946656962773 -0.000012016714 -554.946658186807 -0.000001224034 -554.946666128018 -0.000007941211 -554.946666157976 -0.000000029958 -554.946666143786 0.000000014189 -554.946666182816 -0.000000039029 -554.946666183138 -0.000000000322 -554.946666183222 -0.000000000084 -554.946666183225 -0.000000000003 -554.946666183 15 5.529731928483e+02 -1.727451466878e+03 4.106868596668e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782312. IVT= 36016 IEndB= 36016 NGot= 939524096 MDV= 935636381 LenX= 935636381 LenY= 935630464 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= 2775 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4753708. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.86D-15 2.38D-09 XBig12= 1.42D+02 8.39D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.86D-15 2.38D-09 XBig12= 1.61D+01 1.03D+00. 39 vectors produced by pass 2 Test12= 2.86D-15 2.38D-09 XBig12= 8.31D-02 5.79D-02. 39 vectors produced by pass 3 Test12= 2.86D-15 2.38D-09 XBig12= 9.70D-06 7.04D-04. 15 vectors produced by pass 4 Test12= 2.86D-15 2.38D-09 XBig12= 5.23D-10 2.74D-06. 3 vectors produced by pass 5 Test12= 2.86D-15 2.38D-09 XBig12= 2.47D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 174 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.718 2.691 46.438 6.426 -1.148 44.132 151.388 2.085 78.819 19.496 -0.977 72.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.100S 2017-05-31T00:10:11.000+02:00 -88.07087 -9.92727 -9.91501 -9.91327 -9.89874 -7.67124 -5.69496 -5.69026 -5.67958 -0.73671 -0.69053 -0.62481 -0.54866 -0.50058 -0.42565 -0.39161 -0.38191 -0.37681 -0.36246 -0.32466 -0.30968 -0.27618 -0.22975 -0.18252 -0.03996 0.00723 0.04502 0.09162 0.11584 0.12159 0.14311 0.15469 0.16264 0.17861 0.18558 0.22508 0.25156 0.26487 0.26726 0.27241 0.29580 0.30436 0.32250 0.34081 0.36672 0.39138 0.42017 0.50975 0.54988 0.56297 0.60844 0.62117 0.68362 0.76808 0.85133 0.88990 0.95217 1.00095 1.02050 1.05483 1.07967 1.12013 1.16717 1.20820 1.33443 5.14708 5.15110 5.21743 7.34044 22.37560 22.53654 22.58917 22.67814 191.57003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C H H H H H H H H 0.162007 -0.724013 0.005429 -0.849840 -0.544302 0.253001 0.260411 0.232082 0.255852 0.253144 0.256050 0.220688 0.219491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S C C C C 0.162007 -0.210601 0.237511 -0.084794 -0.104123 0.00000 1.11664181e-01 7.05404648e-01 7.61840470e-02 9.37176850e+01 2.69108135e+00 4.64383768e+01 6.42623592e+00 -1.14796956e+00 4.41315532e+01 -11.8079 -10.4850 -0.0006 0.0015 0.0039 11.6999 45.7892 88.0240 143.6209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6575 87.9682 143.6010 194.1740 288.4355 398.2381 555.8986 660.5248 728.4780 877.6844 930.6321 948.1815 963.8621 985.9855 1002.6917 1077.3035 1198.3907 1236.2352 1290.9521 1342.7274 1418.6070 1446.4165 1454.7610 1460.1593 1653.7491 2998.9119 3004.4772 3081.1868 3091.3198 3111.2180 3114.9351 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