Gaussian 09 GINC-KIMIK2024 CBGUSER 000194910 EM64L-G09RevD.01 2-Nov-2017 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 179.06786099999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,2,1/E:(6,7)/CRV:1.3,2.3,3.3,5.1,8.1,9.4/rA:15SP4OOO1OO1C3C3C3HHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31296.inp" -scrdir="/scratch/" chk=000194910.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 000194910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 16 16 16 12 12 12 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 4 6 6 7 8 8 10 10 2 8 3 4 5 13 14 9 15 9 9 10 11 12 2.1059 1.7685 1.6435 1.642 1.464 1.0157 1.0052 1.3668 1.0013 1.2154 1.4764 1.3296 1.0891 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 9 1 1 9 6 6 7 8 8 11 1 2 2 2 2 2 2 3 4 6 8 8 8 9 9 9 10 10 10 8 3 4 5 4 5 5 13 14 15 9 10 10 7 8 8 11 12 12 97.1037 103.3933 99.8982 114.6944 96.7597 119.4435 119.2805 118.2588 115.5235 112.4726 111.9616 122.4546 125.5721 119.9345 111.8958 128.1678 123.2971 122.8676 113.8333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 1 4 5 1 3 5 15 15 1 1 10 10 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 6 6 8 8 8 8 8 8 8 8 2 2 2 8 8 3 3 3 4 4 4 9 9 9 9 9 9 10 10 10 10 3 4 5 9 10 13 13 13 14 14 14 7 8 6 7 6 7 11 12 11 12 91.7809 -168.7582 -39.9521 -80.628 100.5537 -60.2942 -162.1919 68.5761 -104.9248 -0.0052 129.3389 -0.7708 179.6803 -140.7954 39.7018 37.9786 -141.5241 -4.1103 176.4346 177.2371 -2.2179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2847 LenP2D= 9321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.01432 0.01934 0.02149 0.02841 0.02899 0.03002 0.03311 0.05396 0.07044 0.10752 0.12354 0.13107 0.15481 0.15944 0.16010 0.16044 0.17048 0.18431 0.20489 0.21234 0.24540 0.24982 0.25765 0.27641 0.29009 0.34867 0.34929 0.35612 0.42241 0.43707 0.46534 0.47077 0.47510 0.51871 0.59678 0.73473 0.94533 1.18997 RFO step: Lambda=-1.26121591D-06. 1 2 3 0.00282261 0.00000377 0.00000000 0.00000342 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D17 D18 D19 D20 D21 4.43970 3.46353 3.24289 3.23985 2.99089 1.89980 1.87785 2.62160 1.88054 2.38266 2.81804 2.57385 2.06756 2.06943 1.72907 1.83659 1.76639 1.99047 1.70181 2.07651 2.04547 1.93030 1.96784 1.91224 2.05348 2.09838 2.12920 2.10995 1.97724 2.19589 2.11134 2.10164 2.07020 1.54479 -2.97444 -0.76188 -1.00232 2.20795 -0.96278 -2.77495 1.29403 -1.88700 -0.01549 2.22031 0.03039 -3.09663 -2.93501 0.22200 0.13662 -2.98955 -0.12532 3.01281 3.08800 -0.05705 0.00004 -0.00002 0.00007 0.00000 -0.00007 -0.00003 0.00002 0.00006 -0.00005 0.00026 0.00003 0.00003 0.00000 0.00002 -0.00054 -0.00016 0.00022 -0.00005 0.00004 0.00000 -0.00002 0.00006 -0.00001 0.00006 -0.00042 0.00029 0.00014 0.00019 -0.00001 -0.00018 0.00003 0.00006 -0.00008 -0.00021 -0.00014 -0.00004 0.00006 0.00002 0.00020 0.00000 -0.00001 0.00005 -0.00007 -0.00005 0.00002 -0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00047 0.00048 0.00009 0.00008 0.00021 -0.00002 -0.00008 0.00016 -0.00016 0.00040 0.00014 0.00035 0.00001 0.00002 0.00038 -0.00026 0.00004 0.00007 0.00010 -0.00017 0.00021 0.00000 0.00018 0.00043 0.00030 0.00021 -0.00049 0.00018 0.00002 -0.00017 0.00006 0.00024 -0.00029 -0.00193 -0.00187 -0.00154 0.00080 0.00041 0.00143 0.00141 0.00115 -0.00020 -0.00044 -0.00045 0.00091 -0.00047 -0.00302 -0.00449 -0.00259 -0.00406 0.00171 0.00131 0.00127 0.00087 0.00017 0.00011 0.00003 -0.00007 -0.00003 0.00012 0.00009 -0.00014 0.00002 0.00002 -0.00002 -0.00021 -0.00001 0.00002 -0.00050 -0.00025 0.00066 -0.00015 -0.00009 -0.00002 -0.00007 0.00030 -0.00011 -0.00005 -0.00040 0.00027 0.00012 0.00017 -0.00014 -0.00003 0.00011 0.00009 -0.00020 -0.00080 -0.00075 -0.00046 -0.00147 -0.00121 0.00302 0.00240 0.00257 -0.00050 -0.00065 -0.00078 -0.00046 0.00010 0.00040 0.00098 0.00014 0.00072 0.00039 -0.00050 0.00069 -0.00020 -0.00030 0.00059 0.00012 0.00001 0.00018 0.00010 0.00000 0.00002 -0.00014 0.00043 0.00011 0.00014 0.00001 0.00004 -0.00011 -0.00051 0.00070 -0.00008 0.00002 -0.00018 0.00014 0.00030 0.00007 0.00038 -0.00010 0.00048 -0.00037 0.00034 -0.00012 -0.00021 0.00016 0.00033 -0.00050 -0.00273 -0.00262 -0.00200 -0.00067 -0.00079 0.00446 0.00381 0.00372 -0.00070 -0.00109 -0.00122 0.00045 -0.00037 -0.00262 -0.00350 -0.00246 -0.00334 0.00210 0.00081 0.00196 0.00066 4.43940 3.46412 3.24301 3.23987 2.99107 1.89990 1.87785 2.62161 1.88040 2.38309 2.81815 2.57398 2.06757 2.06947 1.72896 1.83608 1.76709 1.99039 1.70183 2.07633 2.04561 1.93060 1.96791 1.91262 2.05338 2.09886 2.12883 2.11030 1.97712 2.19568 2.11150 2.10197 2.06970 1.54205 -2.97706 -0.76388 -1.00299 2.20715 -0.95833 -2.77114 1.29776 -1.88771 -0.01658 2.21909 0.03085 -3.09700 -2.93763 0.21850 0.13416 -2.99289 -0.12322 3.01363 3.08996 -0.05639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000542 0.000133 0.009866 0.002823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514359e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 4 6 6 7 8 8 10 10 2 8 3 4 5 13 14 9 15 9 9 10 11 12 2.3494 1.8328 1.7161 1.7145 1.5827 1.0053 0.9937 1.3873 0.9951 1.2608 1.4912 1.362 1.0941 1.0951 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 4 2 2 9 1 1 9 6 6 7 8 8 11 1 2 2 2 2 2 2 3 4 6 8 8 8 9 9 9 10 10 10 8 3 4 5 4 5 5 13 14 15 9 10 10 7 8 8 11 12 12 99.0685 105.2288 101.2064 114.0455 97.5066 118.9753 117.1969 110.598 112.749 109.5631 117.6558 120.2283 121.994 120.8915 113.2877 125.8149 120.9709 120.4151 118.6137 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 8 8 8 2 2 1 4 5 1 3 5 15 15 1 1 10 10 1 1 9 1 1 1 1 1 2 2 2 2 2 2 6 6 8 8 8 8 8 8 8 2 2 2 8 8 3 3 3 4 4 4 9 9 9 9 9 9 10 10 10 3 4 5 9 10 13 13 13 14 14 14 7 8 6 7 6 7 11 12 11 88.5097 -170.4229 -43.6528 -57.4288 126.506 -55.1634 -158.9927 74.1426 -108.1173 -0.8877 127.2146 1.7415 -177.4236 -168.1637 12.7199 7.8276 -171.2888 -7.1803 172.6215 176.9294 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.06786099999994 AuxInfo=1/0/N:10,8,9,6,7,3,4,5,2,1/E:(6,7)/CRV:1.3,2.3,3.3,5.1,8.1,9.4/rA:15SP4OOO1OO1C3C3C3HHHHH/rB:s1;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.105932 0.000000 2.956282 1.643534 0.000000 2.884421 1.641985 2.456138 0.000000 3.025613 1.463999 2.685151 2.681566 0.000000 3.811997 4.801153 4.833009 6.248521 4.987750 0.000000 3.088262 3.295724 2.782357 4.706817 3.784255 2.236807 0.000000 1.768494 2.912672 3.623427 4.249757 3.145121 2.356471 2.423837 0.000000 2.694507 3.460073 3.498627 4.913311 3.785150 1.366776 1.215437 1.476421 0.000000 2.723836 3.742447 4.739947 5.021753 3.534844 2.869005 3.564695 1.329649 2.496355 0.000000 2.936055 3.932712 5.204166 4.964104 3.643560 3.934536 4.495754 2.131713 3.495566 1.089131 0.000000 3.745487 4.628471 5.489157 6.012327 4.238138 2.705959 3.904318 2.127976 2.794860 1.089759 1.825643 0.000000 3.163012 2.305125 1.015712 3.407155 3.111484 4.131072 1.943037 3.404476 2.884423 4.584364 5.240170 5.189122 0.000000 3.469266 2.264740 2.381601 1.005244 3.422369 6.672698 4.917536 4.882621 5.323594 5.801445 5.845064 6.773543 3.368301 0.000000 4.569030 5.385625 5.133418 6.838922 5.610825 1.001305 2.359545 3.249356 1.979123 3.843843 4.919690 3.613164 4.293388 7.154747 0.000000 1.7961522 0.7259957 0.6431778 -18.79184 -18.75514 -10.07866 -9.97859 -9.94778 -7.72041 -6.49658 -5.74300 -5.73871 -5.72849 -4.71275 -4.71166 -4.71135 -1.07452 -1.01716 -0.98565 -0.94857 -0.93830 -0.80636 -0.70746 -0.64675 -0.60194 -0.55143 -0.52676 -0.49248 -0.47266 -0.45856 -0.43083 -0.41815 -0.39204 -0.37626 -0.35691 -0.34935 -0.33595 -0.31875 -0.31369 -0.30061 -0.28289 -0.27794 -0.27468 -0.26149 -0.23972 -0.11642 -0.05949 -0.02760 -0.00578 0.01121 0.03062 0.03650 0.08500 0.09975 0.10152 0.12427 0.13065 0.17927 0.19744 0.20910 0.23440 0.25099 0.30537 0.32837 0.33551 0.34689 0.36531 0.37785 0.41227 0.43257 0.45242 0.46695 0.49167 0.52130 0.53540 0.54326 0.57546 0.58305 0.58838 0.59852 0.61468 0.65541 0.66828 0.67193 0.68765 0.72672 0.74575 0.77540 0.77743 0.79035 0.81077 0.81986 0.86836 0.89903 0.91913 0.95047 0.99600 1.03322 1.05279 1.15384 1.18404 1.38495 1.46733 1.50121 1.61351 1.65411 4.55262 4.62184 4.71544 5.11598 5.12332 5.19356 6.14550 7.41088 22.28031 22.49278 22.65265 41.39602 41.41841 41.46666 41.49898 41.51133 166.49870 191.66582 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 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 -88.11410 -76.51695 -18.84112 -18.80801 -18.80178 -18.79184 -18.75514 -10.07866 -9.97859 -9.94778 -7.72041 -6.49658 -5.74300 -5.73871 -5.72849 -4.71275 -4.71166 -4.71135 -1.07452 -1.01716 -0.98565 -0.94857 -0.93830 -0.80636 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0.00085 -0.00015 0.00003 -0.00004 0.00016 -0.00011 -0.00056 0.00806 -0.00002 -0.00344 -0.00154 -0.00040 -0.01710 0.00813 0.05981 -0.03334 -0.08722 -0.01171 -0.02200 0.01989 -0.02721 -0.01721 -0.03709 -0.02115 -0.07142 0.01440 -0.06402 0.02719 0.02186 0.00978 0.00614 -0.02961 0.00875 -0.01655 -0.00298 0.03571 -0.01265 0.07332 -0.26254 -0.26625 1.15413 -0.03844 -0.65106 -0.07503 -0.12976 -0.37941 -0.30200 -0.27682 0.26635 -0.81889 0.07870 0.06894 0.38708 0.10262 0.19985 -0.45553 -0.21189 -0.45216 0.04470 0.17928 0.46900 -0.13375 0.13219 -0.20939 0.10471 -0.12118 0.10654 -0.02087 -0.18169 -0.12599 -0.14691 0.07921 -0.11207 -0.11137 0.25741 0.22210 -0.30300 0.53197 -0.35621 -0.57880 -1.29383 0.39063 0.72189 -0.27290 -0.22230 -0.47772 1.07035 -0.27291 0.47586 -0.65161 -0.12189 -0.31788 0.04434 -0.05272 0.21046 0.00774 -0.33789 -0.03872 0.03360 -0.01542 0.00133 0.00848 0.01395 -0.06136 -0.11483 -0.00757 0.08442 -0.03694 -0.01042 -0.00206 -0.00158 -0.00302 0.00231 -0.01082 -0.02392 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74107 1.22730 0.97816 1.00732 1.07480 0.91368 1.79016 1.80664 1.80077 0.21103 0.20913 0.21019 0.60916 0.81025 0.73342 0.27513 0.80236 0.69632 0.74222 1.22736 0.95260 1.02888 1.02337 0.29945 1.83120 1.82982 1.83545 0.16430 0.16526 0.16382 0.59230 0.56881 0.61751 0.33661 0.31607 0.21017 1.13223 0.85966 0.92222 0.94388 1.17412 1.06672 1.24218 0.50991 0.33385 0.54074 1.13226 0.85960 0.92868 0.94832 1.11075 1.18851 1.17701 0.37609 0.50802 0.45244 1.13256 0.85912 0.96155 0.98430 1.18189 1.18536 1.02589 0.46189 0.46462 0.29184 1.13232 0.85942 0.95398 0.87415 1.08368 1.12789 1.25013 0.28328 0.33792 0.49549 1.13240 0.85931 0.96480 0.84576 1.21945 1.15348 1.05268 0.37965 0.28548 0.36835 1.17431 0.81407 0.75023 0.48005 0.86709 0.87943 0.88828 0.10085 0.07901 0.10958 1.17457 0.81390 0.81484 0.16263 0.80392 0.92500 0.74613 0.02143 0.11709 0.17558 1.17449 0.81410 0.76808 0.60047 0.85060 0.92716 0.82041 0.12592 0.25382 0.12811 0.50991 0.22589 0.50979 0.23096 0.43355 0.12470 0.45275 0.12375 0.46551 0.14415 -3.6639 -1.5464 -1.5422 4.2654 -65.5888 -71.4731 -75.8212 -0.0970 -8.6472 1.8545 5.3722 -0.5121 -4.8601 -0.0970 -8.6472 1.8545 -63.2745 -129.5620 12.6931 -49.6791 -62.2985 -13.5095 -29.0810 -40.9986 16.0068 -14.1622 -1308.1308 -653.2725 -335.1332 -68.3376 -50.1689 -141.5769 14.8837 -8.4225 -20.4253 -346.5626 -264.3334 -159.3233 -1.9308 4.4533 -43.3277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.06786099999994 AuxInfo=1/0/N:10,8,9,6,7,1;3,4,5,2/E:;(1,2)/CRV:1.3,2.3,3.3,5.1,6.1;3.1/rA:15S1POOO1OO1C3C3C3HHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.349387 0.000000 3.253082 1.716064 0.000000 3.166162 1.714456 2.579332 0.000000 3.324876 1.582709 2.842764 2.815088 0.000000 4.082062 4.797353 4.899965 6.422412 4.791206 0.000000 3.150819 3.154055 2.714460 4.694464 3.638337 2.304430 0.000000 1.832824 3.199413 3.924758 4.575650 3.515465 2.405027 2.452356 0.000000 2.849615 3.494345 3.617971 5.077124 3.758305 1.387289 1.260849 1.491242 0.000000 2.779910 4.284999 5.228007 5.562803 4.294365 2.768871 3.663489 1.362021 2.496234 0.000000 2.924006 4.582192 5.756585 5.604934 4.597319 3.862686 4.579313 2.141470 3.495884 1.094108 0.000000 3.798262 5.132172 5.936783 6.530878 4.968736 2.417696 3.981467 2.136483 2.726135 1.095095 1.882525 0.000000 3.287315 2.273643 1.005329 3.467346 3.183734 4.107007 1.831874 3.541350 2.907679 4.875824 5.563241 5.452762 0.000000 3.740862 2.290074 2.452023 0.993716 3.513715 6.859832 4.908588 5.175228 5.490504 6.277325 6.399484 7.223359 3.415280 0.000000 4.800951 5.218712 5.034604 6.870213 5.197673 0.995138 2.372433 3.264676 1.959441 3.755850 4.849877 3.376233 4.141188 7.208141 0.000000 1.5999100 0.6780509 0.5847662 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= 122 122 122 122 122 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 15101 LenC2= 2821 LenP2D= 9164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.35D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1231.48417442840 -1231.10300859450 0.381165833903 -1231.72324469159 -0.620236097088 -1231.63852368675 0.084721004838 -1231.93868911696 -0.300165430209 -1231.96630419236 -0.027615075406 -1231.96846844914 -0.002164256776 -1231.97017905923 -0.001710610095 -1231.97024726945 -0.000068210215 -1231.97026323770 -0.000015968250 -1231.97026390034 -0.000000662644 -1231.97027716774 -0.000013267397 -1231.97027733699 -0.000000169254 -1231.97027723932 0.000000097676 -1231.97027737008 -0.000000130761 -1231.97027737585 -0.000000005771 -1231.97027737603 -0.000000000181 -1231.97027737606 -0.000000000033 -1231.97027737608 -0.000000000013 -1231.97027738 19 1.229026841985e+03 -4.483247008155e+03 1.238905903067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44149417e+00 -6.08392210e-01 -6.06744975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 8 8 6 6 6 1 1 1 1 1 -0.016194437 0.043936535 -0.041989747 0.016644859 -0.010469353 -0.083494052 -0.000075357 -0.050961088 -0.015785129 0.040706568 0.011031994 -0.023066641 -0.010669644 0.001616721 0.136444817 -0.027220153 -0.000782219 0.001593166 0.050910439 -0.044991989 -0.016846538 -0.002224632 -0.013210340 -0.006932816 -0.042832713 0.027027014 0.018168427 -0.018057743 0.014262528 0.021717006 0.005515889 0.002948351 -0.002865712 -0.003876697 -0.005960930 -0.000071000 0.008792899 0.013272203 0.000895860 -0.006224100 0.007794444 0.010054736 0.004804822 0.004486131 0.002177623 0.136444817 0.031823467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.01450255375 -1232.01454336076 -0.000040807008 -1232.01454129608 0.000002064676 -1232.01454398416 -0.000002688078 -1232.01454398644 -0.000000002286 -1232.01454404265 -0.000000056207 -1232.01454404874 -0.000000006087 -1232.01454404896 -0.000000000225 -1232.01454404899 -0.000000000028 -1232.01454404904 -0.000000000045 -1232.01454405 10 1.227794983413e+03 -4.413669348707e+03 1.204973710366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 939524096 MDV= 907444376 LenX= 907444376 LenY= 907428059 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= 8001 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -88.122875 -76.520257 -18.850140 -18.811916 -18.809514 -18.801381 -18.769414 -10.086376 -9.988964 -9.953971 -7.723335 -6.490319 -5.746354 -5.742780 -5.732028 -4.706921 -4.706547 -4.705732 -1.061213 -0.990341 -0.977819 -0.942071 -0.900325 -0.786770 -0.684988 -0.642162 -0.594377 -0.547617 -0.511374 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74113 1.22721 0.97947 1.00700 1.08593 0.92697 1.78854 1.80052 1.80396 0.21249 0.21110 0.21042 0.56923 0.71622 0.76353 0.35176 0.74731 0.81389 0.74233 1.22721 0.95487 1.02750 1.04077 0.39290 1.82853 1.82781 1.83139 0.16599 0.16619 0.16463 0.53694 0.52845 0.57697 0.36153 0.32802 0.18643 1.13238 0.85950 0.93718 0.95384 1.13991 1.11647 1.17649 0.46764 0.41461 0.50253 1.13240 0.85948 0.94083 0.95798 1.07474 1.18857 1.16648 0.38785 0.52156 0.43919 1.13278 0.85899 0.97412 1.00289 1.17643 1.17040 0.94642 0.48513 0.47822 0.32571 1.13235 0.85939 0.95488 0.88468 1.11569 1.08317 1.25221 0.34104 0.29756 0.48710 1.13246 0.85927 0.96404 0.86744 1.15334 1.19575 1.04775 0.37307 0.35260 0.36383 1.17445 0.81413 0.75279 0.52007 0.85435 0.86666 0.85016 0.04700 0.06257 0.17420 1.17467 0.81396 0.81378 0.19510 0.77812 0.91286 0.73861 0.03400 0.09602 0.14921 1.17452 0.81414 0.76908 0.62665 0.89406 0.94484 0.73860 0.11947 0.22535 0.15443 0.50739 0.23657 0.50487 0.22822 0.44334 0.12119 0.46380 0.12415 0.46790 0.13526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O O O O C C C H H H H H 0.043311 1.111549 -0.700537 -0.669058 -0.551092 -0.408082 -0.309547 -0.116387 0.293669 -0.461128 0.256042 0.266910 0.435469 0.412042 0.396838 0.00000 -1.65044627e+00 -2.96663870e-01 -6.96998846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1950 -0.7540 -1.7716 4.6158 -65.9776 -69.7490 -78.0180 -0.0822 -9.8476 0.9833 5.2706 1.4992 -6.7698 -0.0822 -9.8476 0.9833 -76.6616 -127.9099 2.4645 -58.1836 -52.4973 -17.0481 -30.7784 -38.1477 13.4383 -10.7096 -1476.8204 -696.8293 -329.0525 -55.8601 -54.6438 -87.4848 14.3587 26.0023 -7.6015 -373.7171 -305.5092 -167.0054 -13.1943 2.6543 -19.7464 0 -1232.014544 6.535E-9 7.655E-5 3.9185913,1.1145915,-5.0331827,-0.0611237,-7.3214568,0.7310884 C01 [X(C3H5O5P1S1)] -1.6504463 -0.2966639 -0.6969988 @ -0.000044260 -0.000004933 -0.000045617 0.000107021 0.000106658 0.000121760 -0.000141881 -0.000145687 0.000077124 0.000009022 -0.000035381 -0.000029042 0.000012448 0.000029469 -0.000069050 -0.000042161 -0.000020704 0.000019640 0.000251117 -0.000046327 -0.000169969 -0.000056139 0.000102411 0.000025062 -0.000065110 -0.000026873 0.000086041 0.000052400 -0.000108343 0.000018316 -0.000070154 0.000019319 -0.000021788 -0.000029408 0.000055121 0.000036930 0.000012886 0.000055664 -0.000091481 0.000023090 -0.000031348 0.000004389 -0.000018870 0.000050956 0.000037685 179.06786099999994 AuxInfo=1/0/N:10,8,9,6,7,1;3,4,5,2/E:;(1,2)/CRV:1.3,2.3,3.3,5.1,6.1;3.1/rA:15S1POOO1OO1C3C3C3HHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000194910 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H5O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.06786099999994 0 1 AuxInfo=1/0/N:10,8,9,6,7,1;3,4,5,2/E:;(1,2)/CRV:1.3,2.3,3.3,5.1,6.1;3.1/rA:15S1POOO1OO1C3C3C3HHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-561.inp" -scrdir="/scratch/" chk=000194910-Freq.chk nprocshared=4 mem=3GB #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 000194910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 16 16 16 12 12 12 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 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 (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| 0.000301 0.000101 0.033429 0.008443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.614279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.8861879507 126 284 126 47 47 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.06786099999994 AuxInfo=1/0/N:10,8,9,6,7,1;3,4,5,2/E:;(1,2)/CRV:1.3,2.3,3.3,5.1,6.1;3.1/rA:15S1POOO1OO1C3C3C3HHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.349386 0.000000 3.253082 1.716065 0.000000 3.166162 1.714455 2.579332 0.000000 3.324875 1.582708 2.842764 2.815087 0.000000 4.082061 4.797353 4.899964 6.422411 4.791206 0.000000 3.150819 3.154055 2.714460 4.694463 3.638337 2.304430 0.000000 1.832824 3.199413 3.924758 4.575650 3.515465 2.405026 2.452355 0.000000 2.849615 3.494345 3.617970 5.077123 3.758306 1.387289 1.260848 1.491242 0.000000 2.779909 4.284998 5.228007 5.562802 4.294364 2.768870 3.663489 1.362021 2.496234 0.000000 2.924006 4.582191 5.756585 5.604933 4.597318 3.862685 4.579313 2.141470 3.495884 1.094108 0.000000 3.798263 5.132172 5.936783 6.530877 4.968736 2.417695 3.981466 2.136483 2.726135 1.095096 1.882526 0.000000 3.287315 2.273644 1.005329 3.467346 3.183734 4.107007 1.831875 3.541350 2.907679 4.875824 5.563242 5.452762 0.000000 3.740861 2.290073 2.452022 0.993716 3.513714 6.859831 4.908588 5.175228 5.490503 6.277324 6.399483 7.223358 3.415279 0.000000 4.800951 5.218712 5.034604 6.870212 5.197673 0.995139 2.372432 3.264676 1.959441 3.755850 4.849877 3.376232 4.141189 7.208140 0.000000 C3H5O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.06786099999994 AuxInfo=1/0/N:10,8,9,6,7,1;3,4,5,2/E:;(1,2)/CRV:1.3,2.3,3.3,5.1,6.1;3.1/rA:15S1POOO1OO1C3C3C3HHHHH/rB:;s2;s2;s2;;;s1;s6s7s8;s8;s10;s10;s3;s4;s6;/rC:;;;;;;;;;;;;;;; 1.5999103 0.6780510 0.5847663 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= 3081 NPrTT= 15101 LenC2= 2821 LenP2D= 9164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.35D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1231.50124306337 -1230.87737147842 0.623871584949 -1231.57997998324 -0.702608504824 -1231.61504174075 -0.035061757507 -1232.00277251544 -0.387730774693 -1231.99796996231 0.004802553130 -1232.00491462209 -0.006944659776 -1232.01440450876 -0.009489886670 -1232.01444324420 -0.000038735438 -1232.01448901226 -0.000045768061 -1232.01449785818 -0.000008845925 -1232.01454173234 -0.000043874154 -1232.01454157128 0.000000161060 -1232.01454171774 -0.000000146462 -1232.01454180986 -0.000000092124 -1232.01454185609 -0.000000046223 -1232.01454185740 -0.000000001316 -1232.01454185747 -0.000000000065 -1232.01454185748 -0.000000000009 -1232.01454185748 -0.000000000009 -1232.01454186 20 1.227795072157e+03 -4.413669911583e+03 1.204974109618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040874. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.74D-15 2.08D-09 XBig12= 2.87D+02 7.88D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.74D-15 2.08D-09 XBig12= 1.07D+02 1.92D+00. 45 vectors produced by pass 2 Test12= 7.74D-15 2.08D-09 XBig12= 6.17D-01 1.23D-01. 45 vectors produced by pass 3 Test12= 7.74D-15 2.08D-09 XBig12= 8.56D-04 4.08D-03. 40 vectors produced by pass 4 Test12= 7.74D-15 2.08D-09 XBig12= 2.08D-07 4.16D-05. 10 vectors produced by pass 5 Test12= 7.74D-15 2.08D-09 XBig12= 3.40D-11 8.72D-07. 3 vectors produced by pass 6 Test12= 7.74D-15 2.08D-09 XBig12= 1.16D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.133 -16.126 92.080 -9.300 1.409 66.933 242.917 -66.821 203.800 -23.586 -3.980 168.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT321.500S Thu Nov 2 08:45:01 2017 -88.12287 -76.52026 -18.85014 -18.81192 -18.80952 -18.80137 -18.76940 -10.08637 -9.98896 -9.95397 -7.72333 -6.49032 -5.74635 -5.74277 -5.73202 -4.70692 -4.70655 -4.70573 -1.06121 -0.99034 -0.97782 -0.94206 -0.90032 -0.78677 -0.68499 -0.64216 -0.59437 -0.54761 -0.51137 -0.48212 -0.47225 -0.44525 -0.42583 -0.42185 -0.38798 -0.38076 -0.35522 -0.34697 -0.34116 -0.31969 -0.31087 -0.29474 -0.28104 -0.27746 -0.26480 -0.25859 -0.23410 -0.13460 -0.11380 -0.03718 -0.02423 -0.00802 0.00844 0.01978 0.06508 0.06870 0.09395 0.10104 0.13474 0.16230 0.18260 0.20767 0.24106 0.24676 0.30082 0.32717 0.33118 0.35358 0.36371 0.37852 0.39195 0.41964 0.42330 0.43367 0.48053 0.50146 0.52246 0.53484 0.55802 0.57858 0.58699 0.59943 0.61902 0.65309 0.66326 0.67290 0.70497 0.71186 0.74527 0.75971 0.77532 0.78227 0.79759 0.81169 0.85972 0.86943 0.93311 0.94843 0.97421 1.01989 1.04950 1.15164 1.19669 1.35718 1.40865 1.52185 1.57377 1.67937 4.58486 4.62933 4.66631 5.09831 5.11097 5.16574 6.10261 7.36695 22.24962 22.47779 22.62619 41.37785 41.41100 41.42389 41.47060 41.50233 166.44136 191.60872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O O O O C C C H H H H H 0.043364 1.111383 -0.700504 -0.669065 -0.551125 -0.408070 -0.309565 -0.116321 0.293731 -0.461120 0.256047 0.266894 0.435476 0.412043 0.396834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O O O C C C 0.043364 1.111383 -0.265029 -0.257022 -0.551125 -0.011236 -0.309565 -0.116321 0.293731 0.061820 0.00000 -1.60950797e+00 -2.72037689e-01 -7.95830797e-01 1.25133149e+02 -1.61261154e+01 9.20799754e+01 -9.29952207e+00 1.40886986e+00 6.69328003e+01 -12.4736 -9.3114 -0.0026 -0.0018 -0.0016 8.0458 31.3925 58.7961 81.1582 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 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 31.2889 58.7912 81.1540 131.6666 139.3629 195.0075 215.8653 262.1485 273.0152 294.6655 320.3453 340.8345 360.4684 422.5433 430.3409 548.8154 596.7421 627.2431 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