Gaussian 09 GINC-KIMIK2031 CBGUSER 000187285 EM64L-G09RevD.01 12-Oct-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 268.2522999999998 0 1 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5160.inp" -scrdir="/scratch/" chk=000187285.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 000187285 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 18 19 20 5 10 6 17 18 4 11 12 20 8 9 10 16 20 13 21 14 22 15 13 14 15 19 23 24 25 19 26 27 28 29 30 31 32 33 34 1.7391 1.7494 1.4114 1.4865 1.4865 1.2562 1.429 1.4459 1.3076 1.4206 1.4202 1.4168 1.4013 1.4685 1.3862 1.0879 1.3867 1.0879 1.3894 1.4114 1.4124 1.4046 1.4169 1.0937 1.0931 1.0898 1.3905 1.089 1.1019 1.1052 1.1028 1.1019 1.1029 1.1052 1.0912 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 6 6 17 4 3 1 2 2 8 10 10 16 6 6 13 6 6 14 1 1 7 3 3 13 4 4 15 8 8 11 9 9 11 10 10 12 7 7 19 2 2 2 27 27 28 2 2 2 30 30 31 12 12 16 5 5 7 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 17 18 18 11 12 20 8 9 9 16 20 20 13 21 21 14 22 22 7 15 15 13 14 14 15 19 19 11 23 23 11 24 24 12 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 33 7 34 34 94.1822 117.966 117.9655 112.4477 118.3513 117.2861 110.2602 120.5642 120.5409 118.6326 119.8199 110.9017 129.2784 120.547 120.3043 119.1433 120.5991 120.2738 119.121 108.4845 129.2963 122.219 125.8572 114.7654 119.3764 115.3743 123.0488 121.4145 120.4663 120.1143 119.4189 120.3737 120.2089 119.4173 117.162 122.0306 120.8073 118.8837 120.3548 120.7611 113.3687 109.8117 109.6293 108.5252 108.5055 106.7781 113.3551 109.6166 109.828 108.5156 108.5276 106.7765 120.4998 119.1344 120.3654 116.1714 121.9726 121.8561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 5 5 17 17 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 4 4 3 3 1 1 2 2 9 9 2 2 8 8 16 16 20 20 10 10 20 20 10 10 16 16 6 6 21 21 6 6 22 22 1 1 7 7 3 3 14 14 3 3 13 13 4 4 19 19 4 4 15 15 7 7 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 5 10 10 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 4 11 11 12 12 20 20 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 20 7 15 8 9 8 9 27 28 29 27 28 29 30 31 32 30 31 32 12 13 14 15 19 7 34 13 21 13 21 14 22 14 22 1 15 1 15 19 26 19 26 5 34 5 34 11 23 11 23 11 24 11 24 12 25 12 25 8 23 8 23 9 24 9 24 10 25 10 25 16 33 16 33 12 33 12 33 -0.0212 0.0323 -179.8333 22.5838 -163.38 163.0618 -22.902 67.75 -53.8208 -170.8372 -74.7945 163.6347 46.6183 -67.9606 170.6321 53.6157 74.5842 -46.8231 -163.8396 -178.9692 3.7367 -176.6306 -144.8123 39.7664 0.0039 -179.9827 173.3984 -5.7433 -0.7499 -179.8916 -173.4614 5.6317 0.6883 179.7814 179.9373 -0.1856 -0.0346 179.8425 -0.1251 -179.9271 179.8409 0.039 0.0209 -179.9924 -179.9476 0.0391 0.6002 -179.6453 179.7517 -0.4938 -0.4765 179.6472 -179.58 0.5437 -179.8262 0.2574 0.3245 -179.5919 179.2464 -0.5097 -0.3708 179.8731 -179.3499 0.5274 0.3084 -179.8143 -175.6679 4.2496 -0.1648 179.7527 175.0154 -5.2187 -0.1364 179.6294 0.2801 -179.4829 -179.9188 0.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9108 LenP2D= 29055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.06D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00446 0.00738 0.00910 0.01318 0.01519 0.01575 0.01660 0.01747 0.01761 0.01841 0.01849 0.01870 0.01909 0.01987 0.01997 0.02012 0.02049 0.02071 0.02084 0.02128 0.02140 0.02143 0.02146 0.02148 0.03392 0.04101 0.06994 0.07023 0.07253 0.07280 0.14917 0.15743 0.15950 0.15993 0.16000 0.16000 0.16000 0.16000 0.16004 0.16020 0.16034 0.16067 0.16087 0.16475 0.19417 0.21952 0.22491 0.22843 0.23075 0.23575 0.23840 0.24568 0.24823 0.24990 0.25017 0.25670 0.27394 0.27906 0.28900 0.31413 0.32902 0.33081 0.33368 0.33388 0.33463 0.33541 0.33751 0.34006 0.34424 0.34468 0.34581 0.34621 0.34840 0.34857 0.34918 0.35048 0.35546 0.35907 0.38274 0.40128 0.40498 0.41944 0.42114 0.42710 0.43088 0.43501 0.45587 0.45779 0.45915 0.47570 0.47927 0.49366 0.52039 0.61159 0.74896 RFO step: Lambda=-1.50865050D-07. 1 2 3 0.00174996 0.00000153 0.00000000 0.00000086 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.46932 3.42077 2.63057 2.78052 2.77956 2.49162 2.67168 2.70081 2.53441 2.72101 2.71277 2.70649 2.69352 2.73658 2.63875 2.06651 2.64558 2.06525 2.65687 2.70019 2.68990 2.68095 2.71419 2.06826 2.06979 2.06664 2.64116 2.07082 2.09373 2.09375 2.08021 2.09390 2.08016 2.09421 2.06624 2.07011 1.60676 2.10108 2.09689 2.08522 2.00869 1.98883 1.88552 2.11112 2.11560 2.05646 2.08171 1.94106 2.26042 2.11413 2.09416 2.07489 2.10405 2.10220 2.07694 1.91239 2.24948 2.12131 2.19143 2.02461 2.06715 2.00267 2.17613 2.10438 2.10664 2.11072 2.06583 2.11794 2.10707 2.05817 2.06768 2.14758 2.06792 2.09003 2.08792 2.10524 1.94900 1.94924 1.90883 1.88712 1.88366 1.88370 1.94741 1.91016 1.94881 1.88430 1.88634 1.88463 2.10126 2.05769 2.12423 2.07905 2.03252 2.17162 -0.00002 0.00020 -3.14106 -0.00388 3.13881 3.13926 -0.00123 1.05685 -1.05869 3.14057 -2.08628 2.08136 -0.00257 -1.04508 -3.12946 1.06805 2.09805 0.01367 -2.07201 -3.13711 0.00233 -3.14077 -3.13636 0.00732 -0.00017 3.14153 -3.13766 0.00317 0.00288 -3.13948 3.13751 -0.00414 -0.00302 3.13852 3.14120 -0.00070 -0.00032 3.14097 0.00005 3.14119 3.14155 -0.00049 0.00034 -3.14137 -3.14117 0.00031 -0.00032 3.14034 -3.14115 -0.00050 0.00063 -3.14041 -3.14091 0.00124 -3.14112 0.00061 0.00084 -3.14061 3.13792 -0.00276 -0.00213 3.14038 -3.13822 0.00283 0.00198 -3.14016 -3.13994 0.00151 -0.00034 3.14111 3.13910 -0.00209 -0.00030 -3.14148 0.00044 -3.14158 -3.14070 0.00046 -0.00011 0.00000 -0.00007 0.00002 0.00003 -0.00004 -0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00008 0.00011 -0.00010 0.00002 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00014 0.00000 -0.00005 0.00004 -0.00010 -0.00002 0.00000 0.00000 -0.00002 -0.00007 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00014 0.00011 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0.00006 -0.00010 -0.00024 -0.00018 -0.00032 3.46889 3.42084 2.63040 2.78060 2.77965 2.49168 2.67147 2.70068 2.53441 2.72100 2.71275 2.70646 2.69355 2.73662 2.63875 2.06655 2.64556 2.06528 2.65683 2.70024 2.68996 2.68100 2.71423 2.06827 2.06980 2.06664 2.64119 2.07082 2.09370 2.09380 2.08018 2.09385 2.08013 2.09430 2.06623 2.07008 1.60679 2.10099 2.09669 2.08551 2.00848 1.98887 1.88564 2.11115 2.11551 2.05653 2.08170 1.94104 2.26044 2.11408 2.09412 2.07499 2.10402 2.10213 2.07703 1.91234 2.24946 2.12138 2.19145 2.02463 2.06710 2.00264 2.17622 2.10431 2.10668 2.11067 2.06583 2.11796 2.10704 2.05819 2.06767 2.14761 2.06790 2.08998 2.08791 2.10530 1.94894 1.94924 1.90889 1.88707 1.88367 1.88373 1.94723 1.91023 1.94894 1.88427 1.88628 1.88470 2.10133 2.05769 2.12417 2.07896 2.03266 2.17156 0.00005 0.00013 -3.14120 -0.00535 3.13776 3.13913 -0.00095 1.05810 -1.05734 -3.14134 -2.08637 2.08138 -0.00262 -1.04393 -3.12822 1.06907 2.10053 0.01624 -2.06966 -3.13840 0.00247 -3.14075 -3.13750 0.00599 -0.00024 3.14149 -3.13749 0.00305 0.00263 -3.14002 3.13736 -0.00419 -0.00275 3.13888 3.14117 -0.00066 -0.00028 3.14108 0.00016 3.14138 3.14157 -0.00039 0.00035 -3.14138 -3.14107 0.00038 -0.00028 3.14023 -3.14083 -0.00032 0.00055 -3.14048 -3.14108 0.00107 -3.14125 0.00054 0.00063 -3.14077 3.13797 -0.00257 -0.00197 3.14068 -3.13825 0.00280 0.00184 -3.14030 -3.13990 0.00151 -0.00012 3.14129 3.13923 -0.00182 -0.00037 -3.14142 0.00034 3.14137 -3.14088 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000022 0.007340 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 17 18 18 18 19 20 5 10 6 17 18 4 11 12 20 8 9 10 16 20 13 21 14 22 15 13 14 15 19 23 24 25 19 26 27 28 29 30 31 32 33 34 1.8359 1.8102 1.392 1.4714 1.4709 1.3185 1.4138 1.4292 1.3411 1.4399 1.4355 1.4322 1.4254 1.4481 1.3964 1.0936 1.4 1.0929 1.406 1.4289 1.4234 1.4187 1.4363 1.0945 1.0953 1.0936 1.3976 1.0958 1.108 1.108 1.1008 1.108 1.1008 1.1082 1.0934 1.0955 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 6 6 17 4 3 1 2 2 8 10 10 16 6 6 13 6 6 14 1 1 7 3 3 13 4 4 15 8 8 11 9 9 11 10 10 12 7 7 19 2 2 2 27 27 28 2 2 2 30 30 31 12 12 16 5 5 7 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 10 17 18 18 11 12 20 8 9 9 16 20 20 13 21 21 14 22 22 7 15 15 13 14 14 15 19 19 11 23 23 11 24 24 12 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 33 7 34 34 92.0606 120.3829 120.1427 119.4743 115.0894 113.9517 108.0325 120.9584 121.2151 117.8264 119.2732 111.2144 129.5124 121.1308 119.9866 118.8826 120.553 120.4472 118.9998 109.572 128.8859 121.5422 125.5596 116.0015 118.4389 114.7448 124.6833 120.5719 120.7016 120.9352 118.3632 121.349 120.7263 117.9246 118.4696 123.0471 118.4834 119.7498 119.6288 120.6214 111.6696 111.6829 109.3677 108.1242 107.9255 107.9283 111.5783 109.4438 111.6587 107.9622 108.0796 107.9812 120.3933 117.8971 121.7096 119.1206 116.4549 124.4246 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 5 5 17 17 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 4 4 3 3 1 1 2 2 9 9 2 2 8 8 16 16 20 20 10 10 20 20 10 10 16 16 6 6 21 21 6 6 22 22 1 1 7 7 3 3 14 14 3 3 13 13 4 4 19 19 4 4 15 15 7 7 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 5 10 10 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 4 11 11 12 12 20 20 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 20 7 15 8 9 8 9 27 28 29 27 28 29 30 31 32 30 31 32 12 13 14 15 19 7 34 13 21 13 21 14 22 14 22 1 15 1 15 19 26 19 26 5 34 5 34 11 23 11 23 11 24 11 24 12 25 12 25 8 23 8 23 9 24 9 24 10 25 10 25 16 33 16 33 12 33 12 -0.0013 0.0115 -179.9693 -0.2223 179.8405 179.8665 -0.0707 60.5531 -60.6587 -180.0588 -119.5351 119.2531 -0.147 -59.8786 -179.3049 61.1946 120.2094 0.7831 -118.7174 -179.7432 0.1336 -179.953 -179.7 0.4194 -0.0099 179.9963 -179.7745 0.1817 0.1648 -179.8791 179.766 -0.237 -0.173 179.8239 179.9773 -0.0403 -0.0183 179.9642 0.0027 179.9771 179.9973 -0.0283 0.0193 -179.9875 -179.9757 0.0175 -0.0182 179.9281 -179.9748 -0.0285 0.036 -179.9321 -179.961 0.0709 -179.9732 0.0352 0.048 -179.9436 179.7897 -0.158 -0.1218 179.9306 -179.8066 0.1623 0.1132 -179.9178 -179.9054 0.0866 -0.0194 179.9726 179.857 -0.1195 -0.0171 -179.9936 0.0252 180.0008 -179.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.480503 0.000000 6.275728 5.654756 0.000000 5.248338 6.416168 1.256190 0.000000 1.739074 12.589954 7.100994 6.203062 0.000000 10.147480 1.411411 4.248432 5.028750 11.211221 0.000000 2.576659 10.593020 4.982906 4.228874 2.357988 9.188915 0.000000 9.205064 2.459497 3.774483 4.234147 10.366825 1.420551 8.459907 0.000000 9.856754 2.458938 3.684539 4.726822 10.767399 1.420237 8.646574 2.443070 0.000000 1.749370 10.045520 4.644727 3.677387 2.555075 8.673891 1.416784 7.815270 8.295052 0.000000 7.494698 4.231039 1.429027 2.307609 8.442754 2.823842 6.375619 2.428507 2.428699 5.934750 0.000000 4.077865 7.823648 2.309514 1.445872 4.834708 6.425409 2.786498 5.678445 5.988075 2.384393 3.634838 0.000000 7.859134 3.723691 2.529277 2.853537 8.987320 2.437424 7.077445 1.386172 2.806172 6.437873 1.411438 4.298542 0.000000 8.611621 3.724232 2.393336 3.542270 9.445345 2.438247 7.298715 2.807368 1.386708 7.011174 1.412417 4.698938 2.437811 0.000000 2.840705 8.700151 3.472256 2.409168 3.935842 7.343799 2.457004 6.451859 7.047636 1.389433 4.662933 1.404616 5.082876 5.818957 0.000000 3.922346 9.882348 4.267641 3.777789 3.701190 8.471500 1.401342 7.883976 7.808787 2.438364 5.672549 2.437368 6.537763 6.446583 2.854710 0.000000 12.047077 1.486538 6.537282 7.101508 13.238940 2.483885 11.321881 2.875448 3.782592 10.687789 5.121988 8.542147 4.258841 4.916415 9.320289 10.685090 0.000000 12.558646 1.486529 6.485204 7.409350 13.558929 2.483871 11.463589 3.782375 2.875984 11.047979 5.122145 8.753456 4.915307 4.259666 9.747554 10.628534 2.471260 0.000000 4.505027 8.494374 2.903011 2.516448 4.745532 7.083698 2.404080 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74111 1.22724 0.97892 1.00615 1.10863 0.82881 1.78798 1.80383 1.80326 0.21215 0.20942 0.20949 0.57290 0.77700 0.77021 0.21390 0.66523 0.64725 1.15926 0.83099 0.82184 0.75507 0.93714 1.18177 0.92301 0.08266 0.41191 0.06405 1.15984 0.83008 0.89802 0.81446 0.95122 0.79315 1.13491 0.07377 0.26040 0.15460 1.15979 0.83017 0.88924 0.84163 0.93645 0.83916 1.11301 0.06533 0.26779 0.19321 1.16007 0.83000 0.90592 0.88057 1.03669 0.90741 0.89285 0.30376 0.22138 0.19997 1.17443 0.81403 0.77174 0.31436 0.83410 0.77917 0.95276 -0.11103 0.19403 -0.20742 1.17433 0.81391 0.75621 0.41313 0.90350 0.86089 0.86493 -0.07379 -0.06594 -0.10720 1.17429 0.81406 0.74780 0.52491 0.92708 0.79841 0.92337 0.04932 0.26490 0.10243 1.17428 0.81410 0.74699 0.51518 0.93213 0.80590 0.91542 0.08002 0.26797 0.08426 1.17429 0.81381 0.74013 0.70771 0.94274 0.84621 0.85500 0.03628 0.14020 0.13187 1.17434 0.81404 0.76575 0.34717 0.83856 0.83083 0.93308 0.02023 0.22666 -0.07862 1.17442 0.81399 0.77347 0.34043 0.84738 0.85874 0.86706 -0.00286 0.05586 0.00668 1.17436 0.81401 0.75322 0.54977 0.93625 0.74041 0.94681 0.06282 0.21754 0.13246 1.17440 0.81397 0.75627 0.55893 0.93505 0.73309 0.94482 0.07445 0.22443 0.15801 1.17430 0.81404 0.74803 0.54664 0.91327 0.86240 0.86814 0.07621 0.20923 0.20244 1.17435 0.81403 0.75272 0.53859 0.93099 0.84384 0.85335 0.10298 0.17195 0.18046 1.17426 0.81435 0.73377 0.70565 0.92059 0.94322 0.82180 0.19986 0.21279 0.11293 1.17426 0.81435 0.73376 0.70551 0.90159 0.93627 0.84762 0.18677 0.20852 0.12961 1.17434 0.81409 0.75246 0.52798 0.93021 0.85818 0.84386 0.07487 0.20571 0.16662 1.17438 0.81405 0.77000 0.47866 0.92391 0.83421 0.84481 0.15603 0.16432 0.16150 0.51922 0.25490 0.51944 0.25487 0.51091 0.21861 0.51285 0.23304 0.51187 0.21854 0.51676 0.23572 0.51223 0.25559 0.51331 0.25024 0.51227 0.25847 0.51216 0.25573 0.51229 0.25848 0.51328 0.25043 0.51216 0.22600 0.51109 0.22239 8.3287 -2.5766 -1.2282 8.8042 -105.9083 -127.6485 -116.6964 6.5568 10.9387 3.1711 10.8428 -10.8974 0.0547 6.5568 10.9387 3.1711 573.3548 -142.7066 -64.4335 27.9072 -171.9739 -100.2584 59.6206 -46.3441 -18.7336 -0.7498 -14110.4432 -714.0479 -924.9802 1262.2823 1097.2870 837.5814 -222.6378 544.4551 -216.7918 -2732.0930 -2464.1780 -273.2624 -93.4109 196.5406 289.9134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.582195 0.000000 6.446599 5.672321 0.000000 5.305179 6.411316 1.318510 0.000000 1.835883 12.696266 7.222866 6.286949 0.000000 10.261028 1.392036 4.280598 5.042854 11.329639 0.000000 2.658008 10.610129 4.993050 4.258164 2.405430 9.222912 0.000000 9.195613 2.464394 3.783056 4.197875 10.409801 1.439895 8.455953 0.000000 10.069318 2.463697 3.710011 4.765174 10.931893 1.435538 8.687138 2.462482 0.000000 1.810192 10.088396 4.729980 3.693425 2.624166 8.730557 1.432213 7.786306 8.410499 0.000000 7.611269 4.262348 1.413792 2.306111 8.534279 2.870326 6.367505 2.455391 2.461621 5.976227 0.000000 4.173108 7.799651 2.304587 1.429205 4.939593 6.418855 2.831587 5.625416 6.000557 2.427148 3.595994 0.000000 7.845666 3.740267 2.527867 2.804024 9.021106 2.470244 7.061876 1.396369 2.832886 6.399135 1.428877 4.232758 0.000000 8.843663 3.737689 2.406127 3.586353 9.610632 2.462505 7.329619 2.820147 1.399978 7.136102 1.423431 4.710173 2.450515 0.000000 2.906700 8.730305 3.572391 2.398489 4.023758 7.387592 2.476832 6.398022 7.162901 1.405953 4.704595 1.418697 5.017997 5.952020 0.000000 4.022381 9.846357 4.177494 3.796078 3.768923 8.455695 1.425351 7.876830 7.746839 2.465614 5.591200 2.459178 6.518340 6.354700 2.865020 0.000000 12.002560 1.471389 6.560702 7.074024 13.272643 2.484882 11.331576 2.877147 3.811914 10.648554 5.161855 8.500336 4.273408 4.947094 9.252697 10.713128 0.000000 12.703719 1.470880 6.515724 7.433912 13.696998 2.481450 11.508649 3.811621 2.874959 11.125777 5.163276 8.759221 4.951586 4.274922 9.812287 10.612856 2.541304 0.000000 4.611364 8.448886 2.781897 2.538057 4.833965 7.058412 2.441737 6.507243 6.364461 2.819426 4.195605 1.436286 5.166227 4.978493 2.479596 1.397642 9.328972 9.224804 0.000000 2.587185 12.055455 6.440190 5.685609 1.341150 10.669174 1.448137 9.881156 10.129763 2.376837 7.815480 4.265746 8.485278 8.766399 3.706598 2.599092 12.758162 12.955792 3.830805 0.000000 9.541302 2.713760 4.671561 4.862260 10.888670 2.200707 9.080956 1.093551 3.459922 8.273760 3.438525 6.281091 2.149612 3.913624 6.868227 8.634100 2.520321 4.179361 7.300142 10.474914 0.000000 10.991483 2.722133 4.559665 5.710892 11.755458 2.201184 9.452957 3.462981 1.092886 9.289640 3.441828 6.863697 3.925620 2.153570 8.093784 8.413931 4.188163 2.528283 7.064659 10.880715 4.380357 0.000000 7.084618 4.633481 2.777315 2.510018 8.401673 3.467437 6.630581 2.172330 3.927156 5.786688 2.173806 3.877465 1.094476 3.435780 4.381025 6.301043 4.918056 5.934411 5.039665 8.006242 2.487278 5.019755 0.000000 8.916777 4.633544 2.574054 3.884752 9.480327 3.460511 7.119404 3.915144 2.174054 7.142957 2.164731 4.745715 3.434364 1.095286 6.101113 5.992621 5.932608 4.923258 4.688125 8.518501 5.008502 2.489481 4.326015 0.000000 3.177102 8.477109 3.869981 2.560718 4.648224 7.196190 3.484133 6.054771 7.187164 2.202199 4.748314 2.165307 4.740091 6.108914 1.093621 3.957942 8.833890 9.668477 3.458854 4.578938 6.364567 8.190136 3.917535 6.442924 0.000000 4.838989 10.459309 4.864038 4.702315 4.208336 9.080878 2.185600 8.636182 8.236102 3.458805 6.260298 3.457813 7.317678 6.836790 3.960812 1.095828 11.421086 11.109899 2.171289 2.893166 9.459565 8.793443 7.208850 6.314480 5.053768 0.000000 11.710015 2.143940 6.554487 6.946556 13.035718 2.822494 11.173579 2.866539 4.181150 10.424535 5.204389 8.364548 4.188781 5.172351 9.027906 10.631987 1.107952 3.283565 9.269511 12.580808 2.317245 4.681207 4.696795 6.193106 8.547887 11.384499 0.000000 11.720672 2.144116 6.560844 6.954392 13.048835 2.823411 11.186679 2.871123 4.180395 10.435622 5.208974 8.374445 4.194468 5.173895 9.037296 10.645555 1.107967 3.281997 9.281636 12.594800 2.323361 4.677703 4.704022 6.194018 8.555201 11.399292 1.794126 0.000000 13.103282 2.109747 7.585612 8.150883 14.366575 3.386580 12.405444 3.961358 4.573433 11.742475 6.176332 9.574038 5.356839 5.821625 10.348528 11.753703 1.100800 2.571584 10.363631 13.836378 3.608440 4.732933 6.018833 6.741876 9.934619 12.432529 1.786079 1.786123 0.000000 12.749638 2.142437 6.478563 7.473670 13.661052 2.812280 11.428987 4.174550 2.855815 11.129130 5.197814 8.742028 5.170690 4.182966 9.855388 10.472355 3.286800 1.108044 9.104258 12.866910 4.668472 2.316399 6.189410 4.694624 9.786337 10.909189 3.763741 4.165338 3.349932 0.000000 13.645431 2.110243 7.553399 8.414916 14.696287 3.385026 12.541300 4.574590 3.959448 12.107287 6.177676 9.767602 5.825402 5.358003 10.771481 11.677521 2.572827 1.100771 10.285519 13.989381 4.725047 3.615955 6.742468 6.023933 10.565227 12.194452 3.341861 3.346774 2.126699 1.786546 0.000000 12.771076 2.143555 6.500497 7.493976 13.687291 2.822396 11.456928 4.183226 2.873604 11.152571 5.216805 8.765625 5.184375 4.203459 9.876224 10.502888 3.278668 1.108206 9.133198 12.895742 4.671933 2.333994 6.202123 4.716966 9.802863 10.942648 4.162105 3.751125 3.337209 1.793888 1.786893 0.000000 5.704511 7.944847 2.467140 2.769040 5.852057 6.574722 3.446628 6.236687 5.706026 3.911963 3.804331 2.174402 4.992360 4.306459 3.451456 2.180692 8.955216 8.580332 1.093405 4.763346 7.138329 6.291315 5.101287 3.835702 4.332322 2.530558 8.971077 8.983315 9.944393 8.401340 9.664057 8.432528 0.000000 3.630624 12.755793 7.090010 6.479997 2.075503 11.364041 2.256266 10.669464 10.716340 3.420205 8.494213 5.051383 9.280854 9.328758 4.685722 2.980746 13.538714 13.574816 4.351888 1.095454 11.324864 11.394649 8.883612 8.965914 5.615157 2.857638 13.394661 13.409797 14.602611 13.438979 14.630788 13.470268 5.135134 0.000000 1.3274108 0.0896813 0.0840972 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9092 LenP2D= 28988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1195.51873892640 -1195.56806740525 -0.049328478842 -1195.77772377657 -0.209656371323 -1195.77565323680 0.002070539768 -1195.82769306055 -0.052039823743 -1195.83743309259 -0.009740032047 -1195.83829849692 -0.000865404328 -1195.83846498000 -0.000166483077 -1195.83849356424 -0.000028584239 -1195.83849609868 -0.000002534445 -1195.83854996711 -0.000053868432 -1195.83855014234 -0.000000175224 -1195.83855002354 0.000000118800 -1195.83855026178 -0.000000238241 -1195.83855028887 -0.000000027096 -1195.83855028987 -0.000000000992 -1195.83855028996 -0.000000000096 -1195.83855029003 -0.000000000066 -1195.83855028998 0.000000000048 -1195.83855029 19 1.191626421988e+03 -5.669176558821e+03 1.847734664322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27675664e+00 -1.01372380e+00 -4.83224446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001585617 0.031373369 0.032522878 0.007270016 -0.019742308 0.001370910 0.026832943 -0.009328888 -0.050368266 -0.030540329 0.012367561 0.048199750 -0.036725285 0.008066624 0.005174668 0.015459520 0.008948102 -0.001090168 -0.020130523 -0.001866061 -0.004096733 0.002426870 -0.000429180 0.004821950 0.006092804 -0.001019383 -0.004751812 0.003728166 -0.004964792 -0.006580038 -0.015191033 -0.000232718 -0.003467170 0.019116603 -0.000196651 0.003473983 -0.007795608 0.000107073 0.008856047 -0.005105565 -0.001130028 -0.004049291 0.005042196 0.000738718 0.004742728 0.000460196 -0.005391596 -0.006050900 -0.001076646 0.013600776 0.000730469 -0.000983600 0.013669889 -0.001884262 0.006344018 -0.005966211 -0.008182617 0.027665662 -0.022131549 -0.020194995 -0.000123796 -0.000377134 0.002709729 0.000110740 -0.000505778 -0.002507643 -0.002145712 -0.000001108 -0.000164178 -0.002768543 -0.000029221 0.000369307 0.003583283 -0.000300628 0.001275721 -0.001827255 -0.002810546 -0.002723068 -0.001761657 -0.005533658 0.000007861 0.002670355 -0.001463123 -0.001041234 -0.000165789 0.000010131 -0.001890511 -0.001815118 -0.005561206 0.000251057 -0.000372397 0.000145214 0.001847532 0.002570367 -0.001334161 0.001546606 0.003003014 -0.000680820 -0.000407003 -0.005433512 0.001969292 0.001548694 0.050368266 0.012087603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.85941624342 -1195.85945208636 -0.000035842933 -1195.85945111871 0.000000967644 -1195.85945240058 -0.000001281866 -1195.85945249257 -0.000000091994 -1195.85945251754 -0.000000024968 -1195.85945251834 -0.000000000804 -1195.85945251867 -0.000000000330 -1195.85945251876 -0.000000000083 -1195.85945251875 0.000000000011 -1195.85945252 10 1.190874767536e+03 -5.645338927031e+03 1.836421957915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122416 -14.048545 -14.029865 -14.028613 -14.024073 -9.964758 -9.948169 -9.948141 -9.945399 -9.942752 -9.940320 -9.928394 -9.927538 -9.920529 -9.917855 -9.913781 -9.913499 -9.911525 -9.911245 -9.907704 -7.722504 -5.745519 -5.740431 -5.732735 -0.928866 -0.889742 -0.867832 -0.793452 -0.776077 -0.729548 -0.711742 -0.695589 -0.685714 -0.673127 -0.658441 -0.644072 -0.594539 -0.562014 -0.555366 -0.539765 -0.524236 -0.508314 -0.488878 -0.465526 -0.455933 -0.442363 -0.434508 -0.419127 -0.410346 -0.398018 -0.395835 -0.389217 -0.387710 -0.383641 -0.377454 -0.375892 -0.361754 -0.361448 -0.357754 -0.343806 -0.333962 -0.332629 -0.314760 -0.301952 -0.301382 -0.296007 -0.265804 -0.260706 -0.239344 -0.236051 -0.223598 -0.208296 -0.177419 -0.172499 -0.111015 -0.063325 -0.042606 -0.040651 -0.039113 -0.007702 0.018071 0.037348 0.052125 0.066951 0.079003 0.088721 0.103116 0.112087 0.114192 0.118803 0.123189 0.124769 0.124917 0.136457 0.144549 0.145982 0.151912 0.161325 0.168056 0.173925 0.183465 0.192062 0.198004 0.199048 0.204243 0.206445 0.223754 0.229089 0.247638 0.258349 0.263306 0.275570 0.278743 0.282310 0.298112 0.303766 0.304921 0.308790 0.309132 0.320701 0.328499 0.331774 0.337029 0.337411 0.339642 0.346556 0.353471 0.357772 0.362531 0.367378 0.375410 0.381890 0.386238 0.387952 0.390667 0.398786 0.401613 0.407594 0.409768 0.413295 0.413490 0.424039 0.426860 0.429704 0.438529 0.450626 0.455552 0.464814 0.477080 0.484873 0.492700 0.513644 0.514234 0.521591 0.538657 0.560120 0.567394 0.574373 0.584733 0.606970 0.611277 0.616441 0.622924 0.636933 0.642573 0.659425 0.659836 0.667539 0.674888 0.694649 0.708809 0.717542 0.726613 0.749461 0.757845 0.808357 0.824898 0.851520 0.872202 0.895595 0.921791 0.939346 0.947493 0.956561 0.971972 0.974395 0.982828 1.007757 1.016445 1.033118 1.038828 1.039710 1.053108 1.074747 1.083588 1.105214 1.114637 1.119448 1.134837 1.162864 1.181293 1.226754 1.282467 1.293396 1.309281 1.343259 1.381908 1.443400 1.458367 1.480650 1.540725 1.588446 5.079956 5.120918 5.169479 7.395180 22.272140 22.281185 22.507754 22.518436 22.551619 22.565194 22.569098 22.578463 22.585000 22.623605 22.658908 22.713961 22.722804 22.771416 22.774788 31.454053 31.492559 31.536220 31.604295 191.645867 121.096052 22.047259 22.045539 22.048178 22.045585 15.957229 15.957505 15.957890 15.953012 15.953596 15.955211 15.954376 15.953348 15.955005 15.953953 15.954455 15.954410 15.954688 15.954348 15.954658 18.393973 17.455624 17.461048 17.473479 2.072281 1.837953 1.842916 1.614412 1.589885 1.782616 1.870145 1.489413 1.725934 1.568668 1.969621 1.752992 1.759409 1.520861 1.528935 1.705052 1.503236 1.482878 1.332929 1.380140 1.347594 1.635651 1.009455 1.482857 1.200630 1.340328 1.462480 1.490734 1.192145 0.997855 1.129599 1.338627 1.532087 1.162324 1.186533 1.675587 1.688716 1.110521 1.690818 1.662782 1.264002 1.724448 1.320236 1.347156 1.986020 1.136233 1.456105 1.596656 1.582795 1.965716 1.791853 1.731162 1.389542 2.301492 1.567947 1.720559 1.798835 2.557776 1.472551 1.150529 1.226252 1.091689 1.756747 1.809278 1.203371 1.378005 1.288352 1.283856 0.798791 1.240601 1.197879 1.276910 1.349160 1.448786 1.405919 1.814269 1.430751 1.090295 1.456043 1.565825 1.385172 1.474752 1.445457 1.460267 1.927893 1.796812 1.303501 1.768343 1.333952 2.172938 2.025454 1.395901 2.181602 1.463874 1.016349 1.364493 1.632819 1.390324 1.383920 1.324997 1.808818 1.873228 1.514426 1.600005 1.863568 1.799704 2.222675 2.145301 1.491961 2.035107 1.571537 1.733702 1.865053 1.516321 1.771030 2.144713 1.758095 2.305634 2.434557 1.504282 2.662675 2.332334 2.478753 2.405183 2.113673 1.499293 2.259847 2.603232 1.506158 2.377240 2.241632 2.491516 2.460739 2.296932 2.367932 2.890933 2.159959 3.286344 2.333888 2.390795 2.056049 2.249272 2.492364 2.422903 2.246962 2.320240 2.344754 2.297361 2.050884 2.291899 2.276230 2.230406 3.045916 2.489469 2.698234 2.927820 2.830872 2.821102 2.930716 2.867834 2.793419 2.947223 2.795116 2.658295 2.914542 3.018350 2.517814 3.088860 2.822345 2.849162 2.551339 2.690938 2.927839 2.792747 2.726279 2.963491 2.756480 2.680362 2.631770 2.785067 2.937865 2.713426 3.543621 2.980598 3.271899 3.659966 4.091365 4.160478 13.834687 13.877718 13.862423 29.755016 57.412157 57.413651 57.391437 57.411636 57.394947 57.406308 57.408616 57.407589 57.406572 57.390766 57.391611 57.400069 57.400027 57.382338 57.383081 80.068169 80.090652 80.071909 80.041054 495.227370 1.190874767536D+03 PT3070S 2017-10-12T13:37:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.436512 -0.167701 -0.070463 -0.135783 -0.338623 0.483820 0.460038 -0.326580 -0.336245 -0.388252 0.127960 0.264835 -0.327631 -0.373412 -0.414715 -0.363264 -0.639213 -0.638262 -0.348313 -0.321866 0.225883 0.225690 0.270483 0.254117 0.269596 0.247519 0.232181 0.236443 0.229260 0.232112 0.229226 0.236296 0.261836 0.266517 0.00000 -9.96476 -9.94817 -9.94814 -9.94540 -9.94275 -9.94032 -9.92839 -9.92754 -9.92053 -9.91786 -9.91378 -9.91350 -9.91153 -9.91124 -9.90770 -7.72250 -5.74552 -5.74043 -5.73273 -0.92887 -0.88974 -0.86783 -0.79345 -0.77608 -0.72955 -0.71174 -0.69559 -0.68571 -0.67313 -0.65844 -0.64407 -0.59454 -0.56201 -0.55537 -0.53976 -0.52424 -0.50831 -0.48888 -0.46553 -0.45593 -0.44236 -0.43451 -0.41913 -0.41035 -0.39802 -0.39584 -0.38922 -0.38771 -0.38364 -0.37745 -0.37589 -0.36175 -0.36145 -0.35775 -0.34381 -0.33396 -0.33263 -0.31476 -0.30195 -0.30138 -0.29601 -0.26580 -0.26071 -0.23934 -0.23605 -0.22360 -0.20830 -0.17742 -0.17250 -0.11101 -0.06332 -0.04261 -0.04065 -0.03911 -0.00770 0.01807 0.03735 0.05212 0.06695 0.07900 0.08872 0.10312 0.11209 0.11419 0.11880 0.12319 0.12477 0.12492 0.13646 0.14455 0.14598 0.15191 0.16132 0.16806 0.17393 0.18347 0.19206 0.19800 0.19905 0.20424 0.20645 0.22375 0.22909 0.24764 0.25835 0.26331 0.27557 0.27874 0.28231 0.29811 0.30377 0.30492 0.30879 0.30913 0.32070 0.32850 0.33177 0.33703 0.33741 0.33964 0.34656 0.35347 0.35777 0.36253 0.36738 0.37541 0.38189 0.38624 0.38795 0.39067 0.39879 0.40161 0.40759 0.40977 0.41329 0.41349 0.42404 0.42686 0.42970 0.43853 0.45063 0.45555 0.46481 0.47708 0.48487 0.49270 0.51364 0.51423 0.52159 0.53866 0.56012 0.56739 0.57437 0.58473 0.60697 0.61128 0.61644 0.62292 0.63693 0.64257 0.65942 0.65984 0.66754 0.67489 0.69465 0.70881 0.71754 0.72661 0.74946 0.75785 0.80836 0.82490 0.85152 0.87220 0.89560 0.92179 0.93935 0.94749 0.95656 0.97197 0.97439 0.98283 1.00776 1.01645 1.03312 1.03883 1.03971 1.05311 1.07475 1.08359 1.10521 1.11464 1.11945 1.13484 1.16286 1.18129 1.22675 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74114 1.22719 0.97965 1.00595 1.11013 0.85623 1.78759 1.80755 1.79763 0.21239 0.20944 0.21063 0.56276 0.81565 0.69370 0.26415 0.84044 0.53196 1.15909 0.83119 0.81034 0.70648 0.94844 1.18092 0.95940 0.07907 0.39497 0.07759 1.15994 0.82999 0.90082 0.84211 0.95441 0.81950 1.07182 0.09238 0.26562 0.17302 1.15993 0.83000 0.89827 0.85533 0.93476 0.84867 1.06275 0.09171 0.27228 0.18002 1.16032 0.82979 0.92298 0.90823 0.99355 0.87046 0.88063 0.31262 0.31634 0.11784 1.17444 0.81409 0.76956 0.32476 0.83181 0.79410 0.93340 -0.08572 0.15955 -0.13092 1.17435 0.81394 0.75752 0.40681 0.90256 0.81824 0.89722 -0.08169 0.15734 -0.35637 1.17432 0.81408 0.74685 0.54077 0.92156 0.80704 0.90432 0.01835 0.26285 0.12294 1.17431 0.81414 0.74595 0.52844 0.92406 0.81699 0.89797 0.05029 0.27038 0.10799 1.17440 0.81384 0.73712 0.73624 0.92392 0.80664 0.85960 0.04589 0.25658 0.01818 1.17435 0.81406 0.76625 0.34737 0.84779 0.83115 0.91724 0.01120 0.19679 -0.05684 1.17444 0.81401 0.77411 0.35142 0.85343 0.79515 0.91604 0.00933 0.18823 -0.06613 1.17439 0.81401 0.75380 0.56254 0.93077 0.75279 0.92411 0.04058 0.21169 0.14458 1.17442 0.81398 0.75586 0.56775 0.92839 0.74923 0.92266 0.07040 0.22041 0.15929 1.17435 0.81403 0.75038 0.56077 0.90952 0.78347 0.92950 0.06739 0.21460 0.19298 1.17439 0.81403 0.75143 0.55780 0.92556 0.77108 0.91287 0.10036 0.22911 0.12459 1.17425 0.81439 0.73380 0.70806 0.91490 0.94626 0.82628 0.20309 0.20780 0.11647 1.17425 0.81439 0.73380 0.70787 0.89371 0.94118 0.85255 0.18744 0.20403 0.13507 1.17436 0.81410 0.75257 0.53955 0.92878 0.77404 0.91502 0.02990 0.22421 0.14853 1.17442 0.81403 0.77132 0.49231 0.92678 0.78119 0.88074 0.15959 0.21017 0.12517 0.51743 0.24261 0.51756 0.24073 0.50968 0.21718 0.51238 0.24074 0.51006 0.22351 0.51388 0.24486 0.51025 0.24794 0.51025 0.24790 0.51299 0.26577 0.51015 0.24839 0.51303 0.26569 0.51010 0.24867 0.50896 0.21374 0.50894 0.22233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.345827 -0.147486 -0.109603 -0.133716 -0.312755 0.414945 0.510074 -0.313075 -0.330515 -0.372374 0.150647 0.189966 -0.309271 -0.362395 -0.396975 -0.361211 -0.645295 -0.644285 -0.301049 -0.335730 0.239956 0.241708 0.273142 0.246880 0.266430 0.241256 0.241807 0.241850 0.221241 0.241460 0.221286 0.241230 0.277306 0.268725 0.00000 3.84710490e+00 -4.81443134e-01 -7.24948868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7784 -1.2237 -1.8426 10.0254 -99.1286 -129.5407 -115.2062 4.3912 15.2135 3.5313 15.4965 -14.9155 -0.5810 4.3912 15.2135 3.5313 660.2472 -96.4766 -90.0776 37.7191 -97.7373 -134.8667 53.3315 -33.2358 -28.5105 16.6748 -13876.9071 -429.3782 -1201.5113 945.6836 1472.5548 719.3655 -240.2264 726.6392 -204.8376 -2658.0204 -2543.0817 -280.1324 -66.2939 241.1349 227.0883 0 -1195.8594525 4.637E-9 2.69E-5 11.5213013,-11.0893228,-0.4319784,3.2647614,11.3108513,2.6254332 C01 [X(C15H14N4S1)] 3.8471049 -0.4814431 -0.7249489 @ -0.000084750 -0.000018439 -0.000069875 -0.000001728 -0.000019063 0.000006751 0.000037185 -0.000032686 0.000002742 0.000023712 -0.000016417 -0.000010889 0.000104735 0.000005015 0.000073293 0.000032676 0.000024292 -0.000003077 0.000045882 -0.000019926 -0.000046452 0.000002975 0.000006329 0.000018649 0.000004530 0.000003782 -0.000009523 -0.000030981 0.000005478 0.000018106 -0.000104071 0.000029189 0.000002088 0.000051280 0.000017188 0.000030236 -0.000002655 0.000002576 -0.000003554 0.000012619 0.000000924 -0.000002484 0.000015422 -0.000004733 -0.000002072 -0.000045669 -0.000010941 -0.000023200 -0.000004537 0.000023189 0.000015006 -0.000008380 -0.000009559 -0.000028117 0.000024142 0.000016766 -0.000001635 -0.000071264 0.000028279 0.000036403 0.000016203 -0.000018454 0.000016836 0.000026765 -0.000011527 -0.000000602 -0.000002803 -0.000005877 0.000009261 -0.000002609 0.000003114 -0.000004915 0.000008028 0.000001914 0.000002007 -0.000002646 0.000009472 -0.000006074 -0.000003604 -0.000008915 0.000004135 -0.000010213 0.000001306 0.000013696 -0.000011440 0.000003723 0.000003562 -0.000015692 0.000001260 -0.000006265 -0.000010129 -0.000010441 -0.000000354 -0.000004700 0.000009902 -0.000025193 -0.000008442 -0.000003391 0.000001037 0.000020158 -0.000003328 -0.000009530 268.2522999999998 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187285 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2522999999998 0 1 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5853.inp" -scrdir="/scratch/" chk=000187285-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 000187285 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000034 0.051234 0.014670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.529663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.1827681295 236 548 236 74 74 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.582196 0.000000 6.446600 5.672320 0.000000 5.305179 6.411316 1.318510 0.000000 1.835883 12.696265 7.222865 6.286949 0.000000 10.261028 1.392036 4.280598 5.042854 11.329638 0.000000 2.658008 10.610128 4.993049 4.258163 2.405430 9.222911 0.000000 9.195614 2.464394 3.783056 4.197875 10.409801 1.439894 8.455953 0.000000 10.069319 2.463697 3.710011 4.765174 10.931893 1.435538 8.687138 2.462482 0.000000 1.810192 10.088397 4.729980 3.693426 2.624165 8.730557 1.432212 7.786307 8.410499 0.000000 7.611269 4.262348 1.413792 2.306111 8.534278 2.870326 6.367505 2.455391 2.461622 5.976227 0.000000 4.173108 7.799651 2.304588 1.429205 4.939592 6.418855 2.831586 5.625416 6.000558 2.427148 3.595994 0.000000 7.845667 3.740267 2.527867 2.804024 9.021106 2.470243 7.061875 1.396369 2.832886 6.399135 1.428877 4.232758 0.000000 8.843664 3.737689 2.406128 3.586354 9.610632 2.462505 7.329619 2.820147 1.399978 7.136103 1.423432 4.710173 2.450515 0.000000 2.906701 8.730306 3.572391 2.398489 4.023758 7.387592 2.476831 6.398022 7.162902 1.405953 4.704595 1.418697 5.017998 5.952021 0.000000 4.022381 9.846357 4.177494 3.796077 3.768923 8.455695 1.425352 7.876830 7.746839 2.465614 5.591200 2.459178 6.518340 6.354700 2.865019 0.000000 12.002560 1.471389 6.560701 7.074024 13.272642 2.484882 11.331575 2.877146 3.811914 10.648554 5.161855 8.500335 4.273408 4.947094 9.252697 10.713127 0.000000 12.703719 1.470879 6.515723 7.433912 13.696998 2.481450 11.508648 3.811620 2.874958 11.125777 5.163276 8.759221 4.951586 4.274922 9.812287 10.612856 2.541304 0.000000 4.611365 8.448886 2.781896 2.538057 4.833965 7.058411 2.441737 6.507243 6.364461 2.819426 4.195605 1.436286 5.166227 4.978493 2.479596 1.397642 9.328971 9.224803 0.000000 2.587185 12.055455 6.440191 5.685609 1.341150 10.669174 1.448138 9.881157 10.129764 2.376837 7.815480 4.265746 8.485279 8.766399 3.706598 2.599093 12.758162 12.955792 3.830806 0.000000 9.541302 2.713760 4.671560 4.862259 10.888670 2.200706 9.080955 1.093551 3.459922 8.273760 3.438524 6.281091 2.149612 3.913624 6.868227 8.634100 2.520320 4.179360 7.300142 10.474914 0.000000 10.991484 2.722133 4.559665 5.710893 11.755458 2.201184 9.452957 3.462980 1.092885 9.289641 3.441829 6.863698 3.925620 2.153570 8.093785 8.413931 4.188162 2.528283 7.064659 10.880716 4.380356 0.000000 7.084619 4.633480 2.777315 2.510018 8.401673 3.467436 6.630581 2.172330 3.927157 5.786689 2.173805 3.877465 1.094476 3.435781 4.381025 6.301043 4.918056 5.934411 5.039665 8.006243 2.487277 5.019755 0.000000 8.916778 4.633544 2.574054 3.884752 9.480327 3.460511 7.119404 3.915144 2.174054 7.142957 2.164731 4.745715 3.434364 1.095286 6.101114 5.992621 5.932608 4.923257 4.688125 8.518501 5.008502 2.489481 4.326015 0.000000 3.177103 8.477109 3.869981 2.560718 4.648224 7.196189 3.484133 6.054771 7.187164 2.202200 4.748313 2.165307 4.740091 6.108914 1.093621 3.957942 8.833890 9.668476 3.458854 4.578938 6.364567 8.190136 3.917535 6.442924 0.000000 4.838989 10.459308 4.864038 4.702315 4.208336 9.080877 2.185600 8.636182 8.236102 3.458804 6.260298 3.457813 7.317678 6.836790 3.960811 1.095828 11.421085 11.109899 2.171290 2.893166 9.459565 8.793443 7.208850 6.314481 5.053768 0.000000 11.710016 2.143940 6.554487 6.946557 13.035718 2.822495 11.173579 2.866539 4.181150 10.424536 5.204389 8.364549 4.188781 5.172351 9.027906 10.631987 1.107952 3.283565 9.269511 12.580808 2.317246 4.681207 4.696795 6.193106 8.547887 11.384499 0.000000 11.720673 2.144117 6.560844 6.954392 13.048835 2.823411 11.186679 2.871123 4.180396 10.435622 5.208974 8.374446 4.194468 5.173896 9.037296 10.645555 1.107968 3.281997 9.281636 12.594801 2.323362 4.677703 4.704021 6.194017 8.555201 11.399292 1.794127 0.000000 13.103282 2.109747 7.585612 8.150883 14.366575 3.386580 12.405443 3.961357 4.573433 11.742476 6.176332 9.574037 5.356839 5.821624 10.348528 11.753702 1.100800 2.571584 10.363631 13.836378 3.608440 4.732933 6.018832 6.741876 9.934619 12.432529 1.786079 1.786123 0.000000 12.749638 2.142437 6.478563 7.473670 13.661051 2.812281 11.428987 4.174550 2.855815 11.129130 5.197814 8.742028 5.170690 4.182966 9.855388 10.472355 3.286800 1.108044 9.104258 12.866910 4.668472 2.316398 6.189409 4.694624 9.786337 10.909188 3.763741 4.165339 3.349931 0.000000 13.645432 2.110243 7.553400 8.414917 14.696287 3.385027 12.541300 4.574590 3.959449 12.107288 6.177677 9.767603 5.825402 5.358004 10.771481 11.677521 2.572826 1.100772 10.285520 13.989382 4.725047 3.615955 6.742468 6.023933 10.565227 12.194453 3.341861 3.346774 2.126699 1.786547 0.000000 12.771077 2.143556 6.500498 7.493976 13.687291 2.822397 11.456929 4.183226 2.873605 11.152571 5.216806 8.765626 5.184376 4.203459 9.876225 10.502889 3.278668 1.108206 9.133198 12.895743 4.671933 2.333994 6.202124 4.716966 9.802863 10.942648 4.162105 3.751126 3.337209 1.793888 1.786893 0.000000 5.704511 7.944847 2.467140 2.769040 5.852057 6.574722 3.446627 6.236687 5.706026 3.911963 3.804331 2.174403 4.992360 4.306459 3.451456 2.180692 8.955215 8.580332 1.093406 4.763347 7.138328 6.291315 5.101288 3.835702 4.332322 2.530558 8.971077 8.983315 9.944393 8.401340 9.664058 8.432528 0.000000 3.630624 12.755794 7.090011 6.479997 2.075503 11.364041 2.256266 10.669464 10.716340 3.420205 8.494213 5.051383 9.280855 9.328759 4.685722 2.980746 13.538714 13.574816 4.351889 1.095454 11.324864 11.394649 8.883613 8.965915 5.615158 2.857638 13.394661 13.409797 14.602611 13.438979 14.630789 13.470268 5.135135 0.000000 C15H14N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:17,18,16,19,13,14,8,9,15,20,7,11,12,6,10,5,3,4,2,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:34SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;s3;s1;s2;;s6;s6;s1s7;s3;s4;s8s11;s9s11;s10s12;s7;s2;s2;s12s16;s5s7;s8;s9;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3274108 0.0896813 0.0840972 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= 11628 NPrTT= 59114 LenC2= 9092 LenP2D= 28988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.64D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1195.54859556820 -1195.57681640021 -0.028220832012 -1195.81358130142 -0.236764901205 -1195.82599006605 -0.012408764631 -1195.85236695749 -0.026376891444 -1195.85819260151 -0.005825644020 -1195.85946341403 -0.001270812514 -1195.85953370005 -0.000070286020 -1195.85954598125 -0.000012281204 -1195.85955022805 -0.000004246805 -1195.85941038690 0.000139841157 -1195.85941023064 0.000000156255 -1195.85941042468 -0.000000194036 -1195.85941063562 -0.000000210940 -1195.85941066772 -0.000000032098 -1195.85941066964 -0.000000001920 -1195.85941066999 -0.000000000353 -1195.85941067008 -0.000000000091 -1195.85941067007 0.000000000007 -1195.85941067 19 1.190874941304e+03 -5.645338952954e+03 1.836421832850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728788. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.26D+03 6.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.18D+03 6.15D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.31D+00 2.15D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.53D-03 7.11D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.59D-07 6.96D-05. 21 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 6.39D-11 6.54D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.28D-15 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 641.783 0.776 202.311 0.102 0.140 87.611 1443.475 -35.812 467.087 0.048 0.561 134.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2246.800S 2017-10-12T13:46:49.000+02:00 -88.12241 -14.04854 -14.02986 -14.02862 -14.02407 -9.96474 -9.94817 -9.94814 -9.94541 -9.94275 -9.94033 -9.92839 -9.92754 -9.92054 -9.91786 -9.91378 -9.91350 -9.91152 -9.91125 -9.90771 -7.72250 -5.74552 -5.74043 -5.73273 -0.92887 -0.88974 -0.86783 -0.79345 -0.77607 -0.72955 -0.71175 -0.69559 -0.68571 -0.67313 -0.65844 -0.64407 -0.59454 -0.56201 -0.55537 -0.53977 -0.52424 -0.50831 -0.48887 -0.46553 -0.45593 -0.44236 -0.43451 -0.41913 -0.41035 -0.39802 -0.39584 -0.38922 -0.38771 -0.38364 -0.37746 -0.37589 -0.36176 -0.36145 -0.35775 -0.34381 -0.33397 -0.33263 -0.31476 -0.30195 -0.30138 -0.29601 -0.26581 -0.26071 -0.23935 -0.23605 -0.22360 -0.20830 -0.17742 -0.17249 -0.11101 -0.06333 -0.04260 -0.04065 -0.03912 -0.00771 0.01806 0.03734 0.05212 0.06695 0.07900 0.08871 0.10311 0.11208 0.11418 0.11878 0.12319 0.12474 0.12484 0.13646 0.14454 0.14597 0.15190 0.16132 0.16806 0.17392 0.18344 0.19205 0.19798 0.19904 0.20423 0.20643 0.22375 0.22908 0.24763 0.25835 0.26325 0.27556 0.27866 0.28231 0.29809 0.30372 0.30493 0.30880 0.30917 0.32069 0.32848 0.33174 0.33704 0.33739 0.33964 0.34654 0.35347 0.35778 0.36254 0.36738 0.37542 0.38189 0.38621 0.38797 0.39066 0.39880 0.40164 0.40759 0.40974 0.41330 0.41349 0.42404 0.42687 0.42965 0.43853 0.45062 0.45555 0.46480 0.47706 0.48488 0.49269 0.51364 0.51423 0.52160 0.53866 0.56012 0.56740 0.57436 0.58476 0.60699 0.61127 0.61644 0.62296 0.63695 0.64261 0.65943 0.65986 0.66756 0.67488 0.69465 0.70882 0.71756 0.72661 0.74948 0.75786 0.80837 0.82490 0.85150 0.87220 0.89559 0.92176 0.93932 0.94748 0.95656 0.97197 0.97439 0.98279 1.00776 1.01641 1.03310 1.03880 1.03970 1.05309 1.07472 1.08360 1.10521 1.11462 1.11943 1.13482 1.16287 1.18134 1.22673 1.28245 1.29337 1.30925 1.34325 1.38190 1.44341 1.45837 1.48062 1.54077 1.58852 5.07993 5.12088 5.16944 7.39516 22.27214 22.28119 22.50776 22.51843 22.55162 22.56519 22.56910 22.57846 22.58500 22.62361 22.65890 22.71395 22.72280 22.77142 22.77478 31.45405 31.49256 31.53622 31.60430 191.64587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.345911 -0.147484 -0.109481 -0.133613 -0.312806 0.415179 0.510084 -0.313095 -0.330549 -0.372473 0.150484 0.189760 -0.309213 -0.362367 -0.396877 -0.361196 -0.645422 -0.644268 -0.300982 -0.335741 0.239953 0.241691 0.273108 0.246865 0.266426 0.241264 0.241814 0.241852 0.221263 0.241434 0.221286 0.241194 0.277284 0.268715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N C C C C C C C C C C C C C C C 0.345911 -0.147484 -0.109481 -0.133613 -0.312806 0.415179 0.510084 -0.073142 -0.088858 -0.372473 0.150484 0.189760 -0.036105 -0.115502 -0.130451 -0.119931 0.059507 0.059647 -0.023697 -0.067026 0.00000 -3.92915470e+00 3.42950614e-01 1.26520364e-02 6.41783126e+02 7.75755966e-01 2.02310924e+02 1.02277185e-01 1.39669608e-01 8.76105203e+01 -8.0786 -7.1720 -0.0012 -0.0008 -0.0002 2.3265 20.4389 29.2204 42.9409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6828 29.2006 42.8736 63.8943 74.1435 118.0157 146.5129 155.9566 178.9872 180.1275 189.2654 207.4772 251.9061 259.5012 330.4140 342.5994 380.8224 392.4276 429.8277 441.9262 457.8187 479.1020 493.8036 505.3003 529.5980 537.6384 541.0809 590.6099 618.1455 629.6864 680.1960 699.3417 734.7162 739.8870 747.9445 805.5849 825.4303 832.2149 836.6033 872.8488 885.0132 898.5015 910.5615 937.5575 964.1987 985.4235 986.2491 991.6103 1022.0880 1053.4656 1101.4170 1110.3312 1118.9947 1124.6731 1150.3441 1161.8846 1178.2863 1206.9661 1237.8024 1253.2110 1259.8631 1275.3939 1306.3738 1327.6637 1360.7462 1365.6632 1381.4560 1406.5275 1429.1563 1445.3666 1452.8118 1457.6294 1460.0899 1464.2752 1477.7235 1490.2635 1498.1704 1520.4247 1547.1577 1550.5067 1599.5360 1624.9860 2951.2926 2958.2065 3021.3475 3024.9451 3101.8912 3112.6616 3137.1189 3147.4092 3149.0161 3151.5260 3166.1550 3170.6811 3174.6141 3174.8633 3.9980 5.1090 6.1246 2.8332 3.5421 1.5768 2.7190 5.3913 3.6765 4.8172 1.4767 5.4844 4.3374 3.3950 7.1587 5.4883 4.3233 4.9309 3.0337 3.4654 4.7615 4.9978 5.1566 4.6556 2.4470 9.8776 5.1817 6.1283 3.3391 7.1989 6.6647 7.3101 3.4814 6.2152 3.6566 1.2710 5.7230 1.4939 1.5408 6.6690 1.5237 1.5073 6.1661 3.0268 1.3560 1.3326 2.8690 1.3386 2.7219 1.5179 1.2378 1.3311 1.4230 1.3029 2.1180 1.6928 1.5820 1.2773 2.2271 2.8902 2.0855 3.0154 1.5686 5.8477 3.5986 3.4615 5.0698 4.6517 1.1797 5.9395 1.5307 2.9568 2.3980 1.0402 1.0456 1.1484 1.3155 2.0641 6.6508 6.6327 7.1106 6.2581 1.0364 1.0388 1.1000 1.1026 1.0972 1.0949 1.0898 1.0881 1.0931 1.0867 1.0922 1.0954 1.0954 1.0951 0.0009 0.0026 0.0066 0.0068 0.0115 0.0129 0.0344 0.0773 0.0694 0.0921 0.0312 0.1391 0.1622 0.1347 0.4605 0.3795 0.3694 0.4474 0.3302 0.3988 0.5880 0.6759 0.7408 0.7004 0.4044 1.6822 0.8938 1.2595 0.7517 1.6818 1.8168 2.1065 1.1073 2.0046 1.2052 0.4860 2.2974 0.6096 0.6354 2.9936 0.7032 0.7169 3.0122 1.5676 0.7427 0.7624 1.6442 0.7755 1.6753 0.9925 0.8847 0.9669 1.0498 0.9710 1.6514 1.3464 1.2940 1.0963 2.0104 2.6744 1.9503 2.8899 1.5772 6.0731 3.9259 3.8037 5.7005 5.4219 1.4197 7.3106 1.9035 3.7014 3.0121 1.3141 1.3453 1.5027 1.7397 2.8113 9.3797 9.3948 10.7188 9.7362 5.3188 5.3561 5.9163 5.9445 6.2197 6.2504 6.3194 6.3507 6.3863 6.3591 6.4511 6.4881 6.5044 6.5035 0.0272 1.7450 1.3872 0.3939 0.7165 3.1701 0.1724 1.6204 0.6927 0.5296 0.2849 0.7709 0.2117 5.7984 0.3477 0.5336 3.3639 0.0201 1.5041 2.2225 1.8332 15.7297 3.9325 26.9727 4.8374 2.9970 24.7122 7.2542 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