Gaussian 09 GINC-KIMIK2024 CBGUSER 000261857 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.11599999999999 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3275.inp" -scrdir="/scratch/" chk=000261857.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261857 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (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 3 4 4 5 6 7 9 9 9 7 8 6 6 5 7 8 8 9 10 11 12 1.7613 1.7496 1.2062 1.2218 1.3326 1.3467 1.3359 1.466 1.4631 1.1043 1.1043 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 2 2 3 1 1 4 1 1 5 7 7 7 10 10 11 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 7 8 3 8 8 4 9 9 5 6 6 10 11 12 11 12 12 87.2908 114.8429 113.1324 126.9618 119.7856 113.2525 111.4615 122.2546 126.2839 113.2724 118.19 128.5376 112.4511 112.454 111.4384 107.3899 106.3518 106.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 5 5 4 4 2 2 3 3 1 1 1 4 4 4 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 5 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 9 5 6 8 1 9 1 6 1 5 1 5 10 11 12 10 11 12 0.0327 -179.9916 -0.034 179.985 -0.001 -0.0254 -179.9999 0.0274 -179.994 179.9559 -0.0218 -0.0489 179.9734 -60.6974 60.6806 179.9933 119.2746 -119.3474 -0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1953 LenP2D= 6974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.55D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00820 0.01254 0.01342 0.01438 0.02266 0.04521 0.07445 0.07740 0.09776 0.14032 0.15642 0.16026 0.18138 0.20983 0.22462 0.25072 0.25875 0.26708 0.28349 0.32476 0.32699 0.33218 0.33239 0.34261 0.36304 0.42704 0.53593 0.55700 0.78061 0.98513 RFO step: Lambda=-1.94420059D-07. 1 2 0.00022855 0.00000006 0.00000013 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.46570 3.43041 2.41917 2.44694 2.64792 2.53914 2.50364 2.78554 2.82439 2.08760 2.08759 2.08123 1.46062 1.97937 1.95729 2.19894 2.06549 2.01875 1.99456 2.13596 2.15266 2.03293 2.09504 2.15522 1.94501 1.94502 1.89710 1.87917 1.89826 1.89828 0.00009 -3.14156 -0.00010 3.14155 -0.00001 -0.00006 3.14159 0.00008 -3.14156 -3.14158 0.00007 -0.00015 3.14150 -1.05004 1.04962 3.14140 2.09149 -2.09204 -0.00026 0.00003 -0.00003 -0.00006 -0.00009 0.00003 0.00003 0.00000 0.00017 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00008 0.00009 -0.00004 -0.00006 -0.00001 -0.00003 0.00005 0.00009 0.00005 -0.00014 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00007 0.00016 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00006 0.00008 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00003 -0.00006 0.00012 -0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00020 -0.00011 0.00020 0.00010 -0.00001 0.00016 0.00007 -0.00016 -0.00005 0.00009 -0.00002 0.00005 -0.00006 -0.00004 -0.00005 -0.00005 0.00005 0.00005 0.00005 0.00010 -0.00023 -0.00012 -0.00016 0.00008 0.00002 0.00003 0.00054 0.00000 -0.00001 -0.00001 0.00001 -0.00008 0.00015 -0.00031 0.00039 -0.00015 -0.00024 -0.00007 -0.00019 0.00026 0.00031 0.00021 -0.00052 0.00004 0.00004 0.00010 -0.00003 -0.00008 -0.00008 0.00006 0.00004 -0.00005 -0.00003 0.00002 -0.00006 -0.00004 0.00003 0.00001 -0.00011 -0.00009 0.00008 0.00010 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 0.00016 -0.00027 -0.00014 -0.00017 0.00011 0.00005 0.00010 0.00070 -0.00002 0.00000 0.00000 0.00001 -0.00004 0.00009 -0.00023 0.00039 -0.00019 -0.00020 -0.00006 -0.00022 0.00028 0.00025 0.00033 -0.00058 0.00004 0.00003 0.00012 -0.00003 -0.00009 -0.00009 -0.00013 -0.00007 0.00015 0.00007 0.00002 0.00010 0.00003 -0.00013 -0.00004 -0.00002 -0.00011 0.00013 0.00004 -0.00002 -0.00001 -0.00001 0.00005 0.00007 0.00006 3.46586 3.43015 2.41904 2.44677 2.64803 2.53919 2.50374 2.78624 2.82438 2.08760 2.08759 2.08124 1.46058 1.97946 1.95706 2.19932 2.06531 2.01856 1.99450 2.13574 2.15294 2.03317 2.09537 2.15464 1.94504 1.94505 1.89722 1.87915 1.89818 1.89819 -0.00005 3.14155 0.00005 -3.14157 0.00000 0.00004 -3.14156 -0.00004 3.14158 3.14158 -0.00004 -0.00002 3.14154 -1.05006 1.04961 3.14138 2.09154 -2.09197 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000046 0.000609 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.921316e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 5 6 7 9 9 9 7 8 6 6 5 7 8 8 9 10 11 12 1.834 1.8153 1.2802 1.2949 1.4012 1.3437 1.3249 1.474 1.4946 1.1047 1.1047 1.1013 -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 = 0.0002|-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 7 5 4 2 2 3 1 1 4 1 1 5 7 7 7 10 10 11 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 7 8 3 8 8 4 9 9 5 6 6 10 11 12 11 12 12 83.6874 113.4096 112.1447 125.9899 118.344 115.6661 114.28 122.3816 123.3384 116.4782 120.0368 123.485 111.4406 111.4416 108.6959 107.6687 108.7624 108.7634 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 8 8 7 7 7 5 5 4 4 2 2 3 3 1 1 1 4 4 1 1 1 1 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 8 8 5 7 7 8 8 8 8 8 8 9 9 9 9 9 4 9 5 6 8 1 9 1 6 1 5 1 5 10 11 12 10 11 0.0049 180.0016 -0.0055 -180.0024 -0.0006 -0.0036 -180.0003 0.0048 180.0016 180.0006 0.0039 -0.0088 179.9945 -60.1631 60.1387 179.9888 119.8333 -119.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.11599999999999 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 3.881260 0.000000 2.806350 2.172582 0.000000 2.579066 4.197298 4.451487 0.000000 2.586974 2.897453 3.525597 1.332605 0.000000 2.762848 1.206215 1.221819 3.648991 2.524647 0.000000 1.761324 4.714205 4.313520 1.346707 2.257746 3.856871 0.000000 1.749575 2.315348 2.248590 2.226904 1.335870 1.465973 2.423214 0.000000 2.827289 6.171374 5.594344 2.507269 3.659536 5.271602 1.463109 3.867672 0.000000 3.122788 6.633958 5.867547 3.239682 4.294081 5.674682 2.143392 4.350688 1.104269 0.000000 3.122706 6.633962 5.866940 3.240089 4.294335 5.674454 2.143422 4.350598 1.104263 1.779803 0.000000 3.775281 6.731445 6.444692 2.666254 3.977508 5.964038 2.135321 4.506637 1.109886 1.772389 1.772398 0.000000 3.7485594 0.9842809 0.7834399 -14.07419 -10.03264 -10.01616 -9.94421 -7.78195 -5.80247 -5.79845 -5.79446 -1.20807 -1.03980 -1.02882 -0.82691 -0.81956 -0.72274 -0.69741 -0.59300 -0.54492 -0.53816 -0.51462 -0.47110 -0.45306 -0.44325 -0.41904 -0.40524 -0.38294 -0.31688 -0.31353 -0.30011 -0.28931 -0.28498 -0.27206 -0.24206 -0.15804 -0.08943 -0.04190 -0.03707 0.01060 0.06354 0.09072 0.11394 0.12038 0.14613 0.15545 0.17385 0.21659 0.22113 0.22377 0.24753 0.26984 0.28470 0.31594 0.32669 0.33582 0.37093 0.38035 0.44595 0.45543 0.46160 0.47234 0.49498 0.49643 0.51323 0.53716 0.54981 0.55022 0.57027 0.57191 0.63986 0.66415 0.66802 0.69615 0.71459 0.75820 0.79699 0.82539 0.86177 0.87022 0.91039 1.02174 1.04590 1.19300 1.23706 1.26731 1.40534 1.54934 1.76219 5.02877 5.06241 5.15554 7.35622 22.34573 22.38369 22.59527 31.27182 31.37305 31.49392 41.44114 41.55928 191.61664 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 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 -88.17818 -18.82852 -18.82342 -14.25857 -14.08501 -14.07419 -10.03264 -10.01616 -9.94421 -7.78195 -5.80247 -5.79845 -5.79446 -1.20807 -1.03980 -1.02882 -0.82691 -0.81956 -0.72274 -0.69741 -0.59300 -0.54492 -0.53816 -0.51462 -0.47110 -0.45306 -0.44325 -0.41904 -0.40524 -0.38294 -0.31688 -0.31353 -0.30011 -0.28931 -0.28498 -0.27206 -0.24206 -0.15804 -0.08943 -0.04190 -0.03707 0.01060 0.06354 0.09072 0.11394 0.12038 0.14613 0.15545 0.17385 0.21659 0.22113 0.22377 0.24753 0.26984 0.28470 0.31594 0.32669 0.33582 0.37093 0.38035 0.44595 0.45543 0.46160 0.47234 0.49498 0.49643 0.51323 0.53716 0.54981 0.55022 0.57027 0.57191 0.63986 0.66415 0.66802 0.69615 0.71459 0.75820 0.79699 0.82539 0.86177 0.87022 0.91039 1.02174 1.04590 1.19300 1.23706 1.26731 1.40534 1.54934 1.76219 5.02877 5.06241 5.15554 7.35622 22.34573 22.38369 22.59527 31.27182 31.37305 31.49392 41.44114 41.55928 191.61664 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 0.00028 0.00204 0.00000 0.00057 -0.00084 0.00610 0.01177 0.02005 0.01582 -0.00118 -0.00986 -0.00110 0.00000 -0.00082 0.00431 0.00000 -0.00605 0.01522 0.00000 -0.00338 0.00000 -0.00170 0.00000 0.00000 0.00090 0.00263 -0.00072 0.00000 0.00000 0.00002 0.00174 -0.01499 0.00337 -0.00645 -0.00595 -0.00508 0.00000 0.00018 0.00099 -0.00326 0.00000 -0.00053 0.00000 0.00511 0.00127 0.00000 -0.00684 0.00039 0.00203 -0.00647 -0.00506 -0.00259 -0.00001 0.00559 -0.00001 0.00236 -0.00817 0.00145 -0.00031 0.00559 -0.00012 -0.00542 0.00426 0.00009 0.00578 0.00652 0.00000 -0.00003 -0.00224 0.00340 -0.00903 -0.01738 -0.01021 0.00000 0.00071 0.00712 -0.00086 -0.00290 0.00196 -0.00213 -0.00101 0.00000 -0.00245 0.00006 0.10868 -0.00135 -0.00036 -0.00001 -0.00014 -0.00038 0.00011 -0.00023 0.00017 -1.52079 0.67074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.32338 0.00081 0.00582 0.00000 0.00169 -0.00251 0.01816 0.03521 0.05999 0.04743 -0.00355 -0.02966 -0.00329 0.00001 -0.00251 0.01299 -0.00001 -0.01821 0.04599 0.00000 -0.01025 0.00000 -0.00522 0.00001 0.00000 0.00271 0.00794 -0.00217 0.00000 -0.00001 0.00006 0.00519 -0.04556 0.01010 -0.01983 -0.01806 -0.01507 0.00000 0.00085 0.00268 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-0.00027 0.37620 0.15934 0.00032 0.23209 0.13129 0.28858 0.11506 -0.11276 0.15645 0.00000 0.41056 0.00051 -0.30697 -0.54682 0.77521 -0.02266 0.39560 -0.00985 -0.48397 -0.18760 -0.00340 -0.25924 -0.01875 -0.00008 -0.05754 -0.36979 0.05787 -1.34249 0.84131 -0.24023 -0.00085 2.26650 0.21546 0.80661 -0.01349 0.16408 0.08379 -0.01240 0.00005 0.03977 0.12397 -0.10065 -0.09139 0.00584 -0.12494 -0.02212 -0.04488 -0.02619 -0.01165 -0.00184 -0.02017 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74110 1.22725 0.97869 1.00622 1.11057 0.83810 1.79264 1.79922 1.80391 0.21066 0.20906 0.20935 0.63794 0.73057 0.77647 0.27960 0.47319 0.76629 1.13264 0.85885 0.98978 0.90648 1.19303 1.11106 1.03454 0.30729 0.25693 0.33144 1.13262 0.85890 0.98460 0.91027 1.35500 0.93858 1.05029 0.41695 0.17265 0.35589 1.15995 0.83006 0.91042 0.76769 0.92714 1.06398 0.87859 0.05354 0.17898 0.26562 1.15994 0.83008 0.91227 0.73901 0.90009 1.11822 0.85029 -0.00750 0.20163 0.24426 1.15947 0.83059 0.90170 0.52606 1.01121 0.98086 1.00505 0.15542 0.01852 0.27556 1.17459 0.81394 0.79763 0.44632 0.93846 0.82869 0.77864 -0.04724 0.07756 0.27892 1.17440 0.81406 0.78947 0.44705 0.83660 0.85268 0.89483 0.00794 0.17475 0.26467 1.17412 0.81439 0.72332 0.70923 0.86296 0.95780 0.94241 0.10839 0.23478 0.18038 0.50210 0.24139 0.50211 0.24139 0.49794 0.22602 -4.8998 -2.9696 -0.0029 5.7294 -56.5786 -66.7307 -55.9295 5.5992 0.0015 0.0028 3.1677 -6.9844 3.8168 5.5992 0.0015 0.0028 -36.0525 19.7106 0.0719 2.7688 -1.8186 0.0020 11.0676 8.6094 0.0218 -0.0009 -1240.8091 -400.4981 -61.2990 1.4695 -0.1817 -9.9683 -0.0520 -0.1846 -0.0506 -300.0523 -214.1976 -71.5042 -0.0004 -0.0773 -4.7337 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 4.027814 0.000000 2.971192 2.294282 0.000000 2.682426 4.197179 4.596017 0.000000 2.682382 2.812862 3.579419 1.401219 0.000000 2.854279 1.280172 1.294866 3.673722 2.466374 0.000000 1.833969 4.749247 4.473045 1.343655 2.294530 3.890103 0.000000 1.815296 2.367157 2.345824 2.262353 1.324869 1.474044 2.434468 0.000000 2.921176 6.243493 5.815153 2.499326 3.719125 5.352011 1.494605 3.915565 0.000000 3.188931 6.717252 6.089296 3.227836 4.344161 5.757428 2.159005 4.390124 1.104709 0.000000 3.188760 6.717213 6.089073 3.228016 4.344270 5.757341 2.159015 4.390081 1.104707 1.783693 0.000000 3.837506 6.697032 6.594775 2.587299 3.969634 5.962823 2.121809 4.489697 1.101341 1.793321 1.793330 0.000000 3.4658135 0.9484161 0.7481796 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1947 LenP2D= 6906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.89D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -827.815317613351 -827.516809467093 0.298508146258 -827.849549644946 -0.332740177853 -827.180355335568 0.669194309379 -828.073390199268 -0.893034863700 -828.094608217517 -0.021218018249 -828.120184974220 -0.025576756703 -828.121301836071 -0.001116861851 -828.121373798009 -0.000071961938 -828.121382091502 -0.000008293493 -828.121383516437 -0.000001424935 -828.121424413503 -0.000040897067 -828.121424025411 0.000000388092 -828.121424459609 -0.000000434198 -828.121424424228 0.000000035382 -828.121424507506 -0.000000083278 -828.121424509814 -0.000000002308 -828.121424509898 -0.000000000084 -828.121424509928 -0.000000000030 -828.121424509923 0.000000000005 -828.121424510 20 8.262495705030e+02 -2.983180772554e+03 8.133389765130e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92771961e+00 -1.16833300e+00 -1.15272444e-03 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 7 7 7 6 6 6 1 1 1 0.001596769 -0.047553483 0.000029333 0.062040557 0.083482062 0.000000299 0.029085954 -0.096989503 0.000027222 -0.045748629 0.011633051 0.000023944 0.048453163 0.008459337 0.000041680 -0.071573890 0.012994081 -0.000017851 0.007161994 0.011651921 -0.000049853 -0.014154514 0.018732023 -0.000050060 -0.026433058 0.001723766 -0.000002061 0.001539094 -0.001724217 -0.000342617 0.001542807 -0.001723808 0.000340692 0.006489752 -0.000685231 -0.000000727 0.096989503 0.031076889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.143820143555 -828.143830097669 -0.000009954114 -828.143829847478 0.000000250191 -828.143830243794 -0.000000396317 -828.143830257418 -0.000000013624 -828.143830366018 -0.000000108600 -828.143830366792 -0.000000000774 -828.143830367400 -0.000000000608 -828.143830367430 -0.000000000030 -828.143830367432 -0.000000000002 -828.143830367 10 8.254180377333e+02 -2.955523257218e+03 8.002008310022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 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 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 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 -88.181756 -18.831183 -18.828685 -14.245687 -14.091336 -14.082326 -10.045607 -10.025013 -9.947170 -7.782410 -5.803461 -5.800061 -5.794433 -1.141974 -1.005704 -0.986860 -0.829560 -0.798950 -0.719772 -0.696540 -0.583340 -0.538317 -0.504596 -0.503067 -0.466964 -0.443696 -0.439854 -0.420919 -0.400492 -0.386913 -0.309173 -0.308813 -0.295263 -0.292064 -0.284383 -0.266319 -0.258417 -0.172598 -0.100143 -0.069551 -0.052666 -0.016911 0.041002 0.072025 0.103259 0.111103 0.120009 0.140424 0.155206 0.190364 0.216941 0.221222 0.226160 0.247913 0.263573 0.315379 0.315502 0.329043 0.349184 0.377529 0.438270 0.452386 0.465870 0.469290 0.488294 0.495764 0.508557 0.525408 0.543987 0.548467 0.561668 0.571718 0.626113 0.660599 0.663369 0.703014 0.710926 0.776097 0.785696 0.815278 0.851918 0.863833 0.914323 1.019856 1.056357 1.178116 1.238016 1.278051 1.401061 1.527769 1.701372 5.027799 5.048865 5.130978 7.342905 22.333651 22.371559 22.581666 31.279444 31.385030 31.459065 41.419858 41.516315 191.595923 121.095914 29.116533 29.116913 22.047134 22.046587 22.046982 15.953432 15.955318 15.955571 18.393200 17.456810 17.460663 17.470825 2.498603 1.951562 2.810013 2.064707 2.186928 2.122300 1.901042 1.995319 2.269289 2.078329 1.673292 2.554483 1.171042 1.603089 1.953867 1.276260 1.335672 1.973746 1.893005 1.691637 2.360031 2.357096 2.520703 2.351119 2.506128 2.174473 2.272127 2.268079 3.018498 3.001234 1.881904 1.958247 1.249441 1.976370 1.049039 2.012787 2.598207 1.238788 1.208863 2.422414 1.372889 2.367968 2.063953 1.443209 2.192971 2.849299 2.683815 2.390143 3.378145 2.206021 2.392648 2.561777 2.264770 2.299151 2.392393 1.811675 2.102616 2.223285 2.262238 2.257612 2.577056 2.393749 2.440954 2.313571 2.370713 2.412137 2.268194 2.662714 3.092384 2.714817 2.520756 2.608331 2.786552 3.913076 3.777101 4.017285 4.912193 5.342294 13.834263 13.888294 13.866216 29.765027 57.406522 57.408168 57.386406 80.068325 80.092135 80.043883 105.851262 105.839200 495.237729 8.254180377333D+02 PT374.300S Thu Mar 8 05:48:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N N C C C H H H 0.409154 -0.122037 -0.175755 -0.035965 0.051719 0.135551 -0.087514 -0.256428 -0.707778 0.256510 0.256502 0.276041 0.00000 -14.08233 -10.04561 -10.02501 -9.94717 -7.78241 -5.80346 -5.80006 -5.79443 -1.14197 -1.00570 -0.98686 -0.82956 -0.79895 -0.71977 -0.69654 -0.58334 -0.53832 -0.50460 -0.50307 -0.46696 -0.44370 -0.43985 -0.42092 -0.40049 -0.38691 -0.30917 -0.30881 -0.29526 -0.29206 -0.28438 -0.26632 -0.25842 -0.17260 -0.10014 -0.06955 -0.05267 -0.01691 0.04100 0.07203 0.10326 0.11110 0.12001 0.14042 0.15521 0.19036 0.21694 0.22122 0.22616 0.24791 0.26357 0.31538 0.31550 0.32904 0.34918 0.37753 0.43827 0.45239 0.46587 0.46929 0.48829 0.49576 0.50856 0.52541 0.54399 0.54847 0.56167 0.57172 0.62611 0.66060 0.66337 0.70301 0.71093 0.77610 0.78570 0.81528 0.85192 0.86383 0.91432 1.01986 1.05636 1.17812 1.23802 1.27805 1.40106 1.52777 1.70137 5.02780 5.04886 5.13098 7.34290 22.33365 22.37156 22.58167 31.27944 31.38503 31.45907 41.41986 41.51631 191.59592 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 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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 H 1S 2S 11 H 1S 2S 12 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74114 1.22719 0.97961 1.00581 1.11360 0.85200 1.79129 1.79676 1.80515 0.21128 0.20992 0.20944 0.61473 0.69201 0.78778 0.31286 0.47927 0.80341 1.13282 0.85873 0.99994 0.93173 1.21250 1.03313 1.02402 0.35126 0.25174 0.34818 1.13280 0.85877 0.99544 0.93251 1.32472 0.91160 1.03696 0.42590 0.20412 0.36861 1.16010 0.82994 0.91962 0.79270 0.89055 1.04887 0.87843 0.07564 0.17440 0.27692 1.16006 0.82996 0.92029 0.76209 0.88294 1.09815 0.84370 0.02832 0.18706 0.25057 1.15965 0.83054 0.89539 0.62105 0.98363 0.95337 0.98007 0.14736 0.01813 0.29805 1.17471 0.81393 0.79736 0.47224 0.91962 0.81360 0.75624 -0.02655 0.06961 0.27012 1.17451 0.81406 0.78891 0.45419 0.81940 0.84823 0.87044 -0.01792 0.15765 0.25190 1.17416 0.81438 0.72574 0.71611 0.84473 0.96170 0.94240 0.10539 0.22745 0.18375 0.50211 0.24341 0.50211 0.24342 0.50147 0.22318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N N C C C H H H 0.366764 -0.144038 -0.191437 -0.047164 0.036870 0.112782 -0.060888 -0.161379 -0.695807 0.254478 0.254469 0.275351 0.00000 -2.08362552e+00 -1.15803759e+00 -9.30433395e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2960 -2.9434 -0.0024 6.0590 -57.1744 -65.9321 -56.5646 5.3375 0.0018 0.0004 2.7159 -6.0417 3.3258 5.3375 0.0018 0.0004 -41.5039 24.3823 0.0602 1.0275 0.8759 -0.0028 10.2294 10.5600 0.0186 -0.0059 -1296.7643 -422.9653 -62.3592 -2.5607 -0.1704 -18.1194 -0.0583 -0.1782 -0.0548 -310.4872 -222.6327 -76.8667 -0.0156 -0.0688 -6.7559 0 -828.1438304 8.616E-9 9.213E-5 2.0192383,-4.4918913,2.472653,3.9682869,0.0013683,0.0002638 C01 [X(C3H3N3O2S1)] -2.0836255 -1.1580376 -0.0009304 @ 0.000048863 -0.000012738 0.000007125 -0.000079562 -0.000023122 -0.000007214 -0.000089490 0.000064649 -0.000007535 0.000017784 -0.000034015 0.000004352 0.000136692 0.000105708 0.000003708 0.000350427 0.000009252 0.000019910 -0.000059147 0.000047521 -0.000007518 -0.000323230 -0.000132497 -0.000012362 0.000012345 -0.000029419 -0.000000645 -0.000004902 0.000002726 0.000003723 -0.000004627 0.000003227 -0.000003411 -0.000005153 -0.000001292 -0.000000132 142.11599999999999 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000261857 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H3N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.11599999999999 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3757.inp" -scrdir="/scratch/" chk=000261857-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 000261857 1 2 3 4 5 6 7 8 9 10 11 12 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (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| 0.000335 0.000090 0.000814 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.007540e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.7605093210 104 240 104 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 4.027814 0.000000 2.971192 2.294283 0.000000 2.682427 4.197179 4.596018 0.000000 2.682383 2.812861 3.579420 1.401219 0.000000 2.854279 1.280172 1.294867 3.673723 2.466374 0.000000 1.833969 4.749246 4.473045 1.343656 2.294530 3.890103 0.000000 1.815295 2.367157 2.345825 2.262354 1.324869 1.474044 2.434468 0.000000 2.921176 6.243493 5.815154 2.499326 3.719125 5.352011 1.494605 3.915565 0.000000 3.188931 6.717252 6.089296 3.227836 4.344160 5.757429 2.159005 4.390123 1.104709 0.000000 3.188761 6.717213 6.089074 3.228016 4.344270 5.757342 2.159016 4.390082 1.104707 1.783693 0.000000 3.837507 6.697032 6.594776 2.587299 3.969635 5.962824 2.121809 4.489697 1.101341 1.793320 1.793330 0.000000 C3H3N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 142.11599999999999 AuxInfo=1/0/N:9,7,8,4,5,6,2,3,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:12SO1O1N2N2NC3C3CHHH/rB:;;;s4;s2s3;s1s4;s1s5s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 3.4658120 0.9484161 0.7481795 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= 2080 NPrTT= 10637 LenC2= 1947 LenP2D= 6906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.89D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -827.814147235918 -827.260313554072 0.553833681847 -827.437244710626 -0.176931156554 -826.632804796920 0.804439913705 -828.077572401289 -1.444767604369 -827.985966114879 0.091606286410 -828.100553843778 -0.114587728899 -828.143246855764 -0.042693011986 -828.143675030940 -0.000428175176 -828.143766619703 -0.000091588763 -828.143809897516 -0.000043277814 -828.143816177980 -0.000006280464 -828.143816927038 -0.000000749058 -828.143837546241 -0.000020619203 -828.143837547801 -0.000000001560 -828.143837480412 0.000000067389 -828.143837552581 -0.000000072169 -828.143837597455 -0.000000044873 -828.143837600739 -0.000000003284 -828.143837600813 -0.000000000074 -828.143837600839 -0.000000000026 -828.143837600827 0.000000000012 -828.143837601 22 8.254180367106e+02 -2.955523222167e+03 8.002008385341e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15861195. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 3.68D+02 1.18D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 4.44D+02 4.21D+00. 36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 1.87D+00 2.82D-01. 36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 2.29D-03 7.44D-03. 33 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 1.52D-06 1.94D-04. 10 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 1.89D-10 1.91D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 5.77D-14 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.100 -1.802 84.658 0.000 0.000 34.686 229.347 -5.782 294.483 0.001 0.002 52.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT208.800S Thu Mar 8 05:49:31 2018 -88.18176 -18.83118 -18.82868 -14.24569 -14.09133 -14.08233 -10.04560 -10.02501 -9.94717 -7.78241 -5.80346 -5.80006 -5.79443 -1.14197 -1.00570 -0.98686 -0.82956 -0.79895 -0.71977 -0.69654 -0.58334 -0.53832 -0.50460 -0.50307 -0.46696 -0.44370 -0.43985 -0.42092 -0.40049 -0.38691 -0.30917 -0.30882 -0.29526 -0.29206 -0.28438 -0.26632 -0.25842 -0.17260 -0.10014 -0.06955 -0.05266 -0.01691 0.04100 0.07203 0.10326 0.11111 0.12001 0.14043 0.15521 0.19036 0.21694 0.22122 0.22616 0.24795 0.26357 0.31538 0.31548 0.32904 0.34919 0.37754 0.43828 0.45239 0.46587 0.46929 0.48830 0.49576 0.50857 0.52540 0.54402 0.54847 0.56166 0.57174 0.62613 0.66060 0.66338 0.70301 0.71093 0.77614 0.78569 0.81527 0.85194 0.86384 0.91437 1.01986 1.05636 1.17812 1.23802 1.27805 1.40108 1.52774 1.70135 5.02779 5.04885 5.13098 7.34291 22.33365 22.37156 22.58167 31.27944 31.38503 31.45907 41.41986 41.51632 191.59592 1-A. 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