SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace SNAZOXU Ni-solí (2) Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* NI ABSENT SNZX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 NI(1)SNZX(1).................. 6.3000 VARY VARY 2 NI(1)SNZX(2).................. 10.7000 VARY VARY 3 NI(1)SNZX(3).................. 14.9000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 3 NUMBER OF CONSTANT TO BE VARIED = 3 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 4 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... SNZX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. NI MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 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 1 0.4045 0.4387 0.4800 0.5169 0.5521 0.5931 0.6262 0.6676 0.7355 0.8224 0.9103 0.9888 1.0533 1.0869 1.0597 0.9710 0.8712 0.7715 0.6354 0.4515 0.2627 0.1302 0.0601 0.0281 0.0137 0.0073 0.0041 0.0025 2 0.4123 0.4432 0.4830 0.5215 0.5608 0.6070 0.6453 0.6907 0.7598 0.8437 0.9272 0.9998 1.0569 1.0829 1.0490 0.9556 0.8523 0.7491 0.6137 0.4353 0.2543 0.1277 0.0602 0.0285 0.0138 0.0071 0.0038 0.0022 3 0.4190 0.4469 0.4852 0.5253 0.5689 0.6204 0.6640 0.7133 0.7832 0.8638 0.9430 1.0089 1.0584 1.0764 1.0355 0.9374 0.8309 0.7246 0.5902 0.4179 0.2451 0.1248 0.0600 0.0286 0.0136 0.0066 0.0031 0.0013 4 0.4264 0.4512 0.4883 0.5297 0.5770 0.6329 0.6813 0.7341 0.8043 0.8820 0.9571 1.0175 1.0600 1.0708 1.0236 0.9215 0.8121 0.7033 0.5699 0.4030 0.2379 0.1230 0.0606 0.0296 0.0142 0.0069 0.0032 0.0015 5 0.4386 0.4590 0.4937 0.5373 0.5904 0.6536 0.7091 0.7675 0.8380 0.9109 0.9788 1.0300 1.0612 1.0602 1.0028 0.8947 0.7803 0.6676 0.5366 0.3792 0.2264 0.1205 0.0620 0.0315 0.0156 0.0076 0.0036 0.0016 6 0.4527 0.4681 0.5004 0.5462 0.6056 0.6761 0.7394 0.8027 0.8728 0.9419 1.0012 1.0426 1.0617 1.0481 0.9803 0.8659 0.7461 0.6304 0.5020 0.3552 0.2156 0.1192 0.0648 0.0349 0.0183 0.0097 0.0053 0.0031 7 0.4670 0.4773 0.5071 0.5550 0.6204 0.6977 0.7684 0.8362 0.9058 0.9705 1.0211 1.0522 1.0595 1.0332 0.9551 0.8350 0.7100 0.5914 0.4663 0.3301 0.2037 0.1167 0.0663 0.0371 0.0198 0.0104 0.0055 0.0030 8 0.4795 0.4853 0.5129 0.5625 0.6329 0.7165 0.7933 0.8646 0.9346 0.9941 1.0373 1.0591 1.0558 1.0180 0.9311 0.8065 0.6770 0.5565 0.4346 0.3083 0.1937 0.1151 0.0684 0.0398 0.0220 0.0119 0.0065 0.0038 9 0.4908 0.4921 0.5176 0.5687 0.6439 0.7333 0.8156 0.8899 0.9604 1.0144 1.0496 1.0625 1.0487 0.9999 0.9045 0.7750 0.6416 0.5195 0.4013 0.2847 0.1818 0.1112 0.0681 0.0403 0.0220 0.0112 0.0054 0.0024 10 0.5051 0.5020 0.5254 0.5778 0.6576 0.7524 0.8398 0.9170 0.9869 1.0357 1.0629 1.0667 1.0428 0.9832 0.8798 0.7452 0.6087 0.4854 0.3714 0.2642 0.1727 0.1100 0.0704 0.0434 0.0247 0.0132 0.0069 0.0036 11 0.5189 0.5113 0.5320 0.5860 0.6702 0.7706 0.8628 0.9433 1.0115 1.0542 1.0720 1.0661 1.0309 0.9597 0.8481 0.7083 0.5690 0.4452 0.3364 0.2397 0.1604 0.1060 0.0704 0.0446 0.0257 0.0135 0.0066 0.0030 12 0.5324 0.5214 0.5404 0.5955 0.6831 0.7875 0.8826 0.9656 1.0318 1.0690 1.0797 1.0661 1.0220 0.9420 0.8240 0.6803 0.5392 0.4157 0.3109 0.2224 0.1522 0.1041 0.0715 0.0469 0.0281 0.0155 0.0082 0.0044 13 0.5440 0.5301 0.5475 0.6039 0.6944 0.8018 0.8994 0.9838 1.0479 1.0793 1.0827 1.0616 1.0091 0.9207 0.7971 0.6500 0.5079 0.3855 0.2849 0.2041 0.1421 0.0997 0.0702 0.0471 0.0286 0.0157 0.0080 0.0042 14 0.5535 0.5376 0.5544 0.6120 0.7051 0.8149 0.9141 0.9989 1.0602 1.0862 1.0835 1.0557 0.9960 0.9008 0.7722 0.6229 0.4806 0.3598 0.2632 0.1886 0.1331 0.0954 0.0686 0.0470 0.0290 0.0160 0.0083 0.0043 15 0.5638 0.5463 0.5630 0.6229 0.7191 0.8314 0.9320 1.0163 1.0734 1.0920 1.0814 1.0451 0.9763 0.8730 0.7381 0.5866 0.4447 0.3269 0.2355 0.1681 0.1197 0.0873 0.0642 0.0451 0.0285 0.0160 0.0085 0.0046 16 0.5716 0.5537 0.5715 0.6339 0.7331 0.8472 0.9484 1.0315 1.0845 1.0966 1.0793 1.0356 0.9594 0.8496 0.7095 0.5560 0.4148 0.2995 0.2124 0.1504 0.1075 0.0797 0.0605 0.0439 0.0263 0.0147 0.0077 0.0041 17 0.5779 0.5601 0.5796 0.6448 0.7467 0.8624 0.9646 1.0465 1.0955 1.1021 1.0790 1.0290 0.9460 0.8301 0.6851 0.5297 0.3889 0.2757 0.1919 0.1335 0.0939 0.0687 0.0512 0.0369 0.0238 0.0136 0.0074 0.0041 18 0.5856 0.5684 0.5903 0.6590 0.7643 0.8816 0.9849 1.0654 1.1103 1.1119 1.0837 1.0275 0.9377 0.8158 0.6656 0.5077 0.3667 0.2548 0.1736 0.1183 0.0819 0.0593 0.0442 0.0325 0.0219 0.0137 0.0086 0.0059 19 0.5868 0.5711 0.5965 0.6700 0.7799 0.9001 1.0050 1.0849 1.1256 1.1218 1.0878 1.0247 0.9267 0.7972 0.6402 0.4783 0.3361 0.2251 0.1465 0.0943 0.0614 0.0418 0.0295 0.0209 0.0139 0.0087 0.0055 0.0036 20 0.5901 0.5751 0.6032 0.6797 0.7924 0.9145 1.0204 1.0996 1.1380 1.1314 1.0940 1.0271 0.9243 0.7900 0.6286 0.4636 0.3200 0.2091 0.1315 0.0809 0.0501 0.0321 0.0216 0.0151 0.0106 0.0076 0.0057 0.0046 TRACE= 12.076866 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.819758 11.819757 0.257108 27 0.097583 2 0.255484 12.075241 0.001624 26 0.007904 3 0.001464 12.076705 0.000160 25 0.002533 4 0.000158 12.076862 0.000003 24 0.000340 5 0.000001 12.076863 0.000001 23 0.000250 6 0.000001 12.076864 0.000001 22 0.000173 7 0.000000 12.076864 0.000000 21 0.000115 8 0.000000 12.076864 0.000000 20 0.000087 9 0.000000 12.076864 0.000000 19 0.000081 10 0.000000 12.076864 0.000000 18 0.000079 11 0.000000 12.076864 0.000000 17 0.000077 12 0.000000 12.076864 0.000000 16 0.000075 13 0.000000 12.076864 0.000000 15 0.000074 14 0.000000 12.076864 0.000000 14 0.000072 15 0.000000 12.076864 0.000000 13 0.000070 16 0.000000 12.076864 0.000000 12 0.000069 17 0.000000 12.076864 0.000000 11 0.000068 18 0.000000 12.076864 0.000000 10 0.000066 19 0.000000 12.076864 0.000000 9 0.000065 20 0.000000 12.076864 0.000000 8 0.000063 21 0.000000 12.076864 0.000000 7 0.000060 22 0.000000 12.076864 0.000000 6 0.000059 23 0.000000 12.076864 0.000000 5 0.000057 24 0.000000 12.076864 0.000000 4 0.000054 25 0.000000 12.076864 0.000000 3 0.000050 26 0.000000 12.076864 0.000000 2 0.000046 27 0.000000 12.076864 0.000000 1 0.000043 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 16 24 -0.001 18 27 -0.001 28 -0.001 TRACE= 12.076859 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.819752 11.819753 0.257107 27 0.097583 2 0.255483 12.075236 0.001623 26 0.007902 3 0.001464 12.076700 0.000159 25 0.002525 4 0.000157 12.076857 0.000003 24 0.000324 5 0.000001 12.076858 0.000001 23 0.000246 6 0.000001 12.076859 0.000001 22 0.000168 7 0.000000 12.076859 0.000000 21 0.000111 8 0.000000 12.076859 0.000000 20 0.000090 9 0.000000 12.076859 0.000000 19 0.000085 10 0.000000 12.076859 0.000000 18 0.000081 11 0.000000 12.076859 0.000000 17 0.000079 12 0.000000 12.076859 0.000000 16 0.000077 13 0.000000 12.076859 0.000000 15 0.000075 14 0.000000 12.076859 0.000000 14 0.000074 15 0.000000 12.076859 0.000000 13 0.000072 16 0.000000 12.076859 0.000000 12 0.000071 17 0.000000 12.076859 0.000000 11 0.000070 18 0.000000 12.076859 0.000000 10 0.000068 19 0.000000 12.076859 0.000000 9 0.000067 20 0.000000 12.076859 0.000000 8 0.000065 21 0.000000 12.076859 0.000000 7 0.000063 22 0.000000 12.076859 0.000000 6 0.000062 23 0.000000 12.076859 0.000000 5 0.000059 24 0.000000 12.076859 0.000000 4 0.000056 25 0.000000 12.076859 0.000000 3 0.000053 26 0.000000 12.076859 0.000000 2 0.000045 27 0.000000 12.076859 0.000000 1 0.000042 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES NI HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace SNAZOXU Ni-solí (2) Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 9.7820D-06 0.0000D-01 4.2600D-04 0.0000D-01 4.778 0.198 43.55 0.00 0.00 0.00 0.04********** 2 1.9560D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.777 0.198 21.78 0.00 0.00 0.00 0.04********** 3 2.9340D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.776 0.198 14.52 0.00 0.00 0.00 0.04********** 4 3.9130D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.775 0.198 10.89 0.00 0.00 0.00 0.04********** 5 5.4780D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.773 0.198 7.78 0.00 0.00 0.00 0.04********** 6 7.0430D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.771 0.198 6.05 0.00 0.00 0.00 0.04********** 7 8.6080D-05 0.0000D-01 4.2600D-04 0.0000D-01 4.770 0.198 4.95 0.00 0.00 0.00 0.04********** 8 1.0170D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.768 0.198 4.19 0.00 0.00 0.00 0.04********** 9 1.1740D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.767 0.198 3.63 0.00 0.00 0.00 0.04********** 10 1.3300D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.765 0.198 3.20 0.00 0.00 0.00 0.04********** 11 1.5260D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.763 0.198 2.79 0.00 0.00 0.00 0.04********** 12 1.7220D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.761 0.198 2.47 0.00 0.00 0.00 0.04********** 13 1.9170D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.759 0.198 2.22 0.00 0.00 0.00 0.04********** 14 2.1130D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.757 0.198 2.02 0.00 0.00 0.00 0.04********** 15 2.4060D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.754 0.198 1.77 0.00 0.00 0.00 0.04********** 16 2.7000D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.752 0.198 1.58 0.00 0.00 0.00 0.04********** 17 2.9930D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.749 0.198 1.42 0.00 0.00 0.00 0.04********** 18 3.3840D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.745 0.198 1.26 0.00 0.00 0.00 0.04********** 19 4.1670D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.738 0.198 1.02 0.00 0.00 0.00 0.04********** 20 6.1230D-04 0.0000D-01 4.2600D-04 0.0000D-01 4.720 0.198 0.70 0.00 0.00 0.00 0.04********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.855421D-02 -0.559078D-02 -0.133926D-03 CC = -0.559078D-02 0.450324D-02 -0.782791D-03 CC = -0.133926D-03 -0.782791D-03 0.107507D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.433989D-04 DE = -0.113367D-03 CK= 0.940031D-04 DE = 0.461931D-04 CK= -0.212666D-04 DE = 0.198545D-04 BC(INVERT) = 0.321436D+04 0.464861D+04 0.378522D+04 BC(INVERT) = 0.464861D+04 0.697707D+04 0.565931D+04 BC(INVERT) = 0.378522D+04 0.565931D+04 0.552243D+04 CORRELATION MATRIX 0.100000D+01 0.981611D+00 0.100000D+01 0.898419D+00 0.911721D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.3951D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3899D-03 1 6.5170 0.0788 SHIFT= 0.2170 2 11.0338 0.1161 SHIFT= 0.3338 3 15.1503 0.1033 SHIFT= 0.2503 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.718707D-02 -0.525231D-02 0.254952D-03 CC = -0.525231D-02 0.471642D-02 -0.102239D-02 CC = 0.254952D-03 -0.102239D-02 0.994772D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.454327D-04 DE = -0.103913D-03 CK= -0.867891D-04 DE = 0.601728D-04 CK= 0.289988D-04 DE = 0.783348D-05 BC(INVERT) = 0.304734D+04 0.414853D+04 0.348269D+04 BC(INVERT) = 0.414853D+04 0.592046D+04 0.502157D+04 BC(INVERT) = 0.348269D+04 0.502157D+04 0.527364D+04 CORRELATION MATRIX 0.100000D+01 0.976689D+00 0.100000D+01 0.868758D+00 0.898684D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3871D-03 1 6.3964 0.0766 SHIFT= -0.1206 2 10.8540 0.1067 SHIFT= -0.1797 3 15.0256 0.1007 SHIFT= -0.1247 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.793098D-02 -0.546733D-02 0.715354D-04 CC = -0.546733D-02 0.462856D-02 -0.907436D-03 CC = 0.715354D-04 -0.907436D-03 0.104039D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.175643D-04 DE = -0.109177D-03 CK= 0.131441D-04 DE = 0.528586D-04 CK= -0.133392D-04 DE = 0.140791D-04 BC(INVERT) = 0.319845D+04 0.450535D+04 0.370968D+04 BC(INVERT) = 0.450535D+04 0.660687D+04 0.545278D+04 BC(INVERT) = 0.370968D+04 0.545278D+04 0.546205D+04 CORRELATION MATRIX 0.100000D+01 0.980079D+00 0.100000D+01 0.887541D+00 0.907699D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3866D-03 1 6.4623 0.0784 SHIFT= 0.0659 2 10.9473 0.1127 SHIFT= 0.0932 3 15.0896 0.1025 SHIFT= 0.0640 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.749784D-02 -0.534615D-02 0.175576D-03 CC = -0.534615D-02 0.467838D-02 -0.970435D-03 CC = 0.175576D-03 -0.970435D-03 0.101551D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.239069D-05 DE = -0.106290D-03 CK= -0.169562D-04 DE = 0.569922D-04 CK= 0.804607D-05 DE = 0.106022D-04 BC(INVERT) = 0.313846D+04 0.433272D+04 0.359778D+04 BC(INVERT) = 0.433272D+04 0.624802D+04 0.522158D+04 BC(INVERT) = 0.359778D+04 0.522158D+04 0.535249D+04 CORRELATION MATRIX 0.100000D+01 0.978433D+00 0.100000D+01 0.877805D+00 0.902927D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3864D-03 1 6.4253 0.0777 SHIFT= -0.0370 2 10.8937 0.1096 SHIFT= -0.0536 3 15.0527 0.1014 SHIFT= -0.0369 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.773355D-02 -0.541344D-02 0.118632D-03 CC = -0.541344D-02 0.465109D-02 -0.935303D-03 CC = 0.118632D-03 -0.935303D-03 0.102948D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.279210D-05 DE = -0.107916D-03 CK= 0.622018D-05 DE = 0.547113D-04 CK= -0.430282D-05 DE = 0.125359D-04 BC(INVERT) = 0.317880D+04 0.443675D+04 0.366457D+04 BC(INVERT) = 0.443675D+04 0.645559D+04 0.535377D+04 BC(INVERT) = 0.366457D+04 0.535377D+04 0.541309D+04 CORRELATION MATRIX 0.100000D+01 0.979413D+00 0.100000D+01 0.883425D+00 0.905668D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3864D-03 1 6.4460 0.0782 SHIFT= 0.0207 2 10.9232 0.1114 SHIFT= 0.0295 3 15.0730 0.1020 SHIFT= 0.0202 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.759915D-02 -0.537543D-02 0.150849D-03 CC = -0.537543D-02 0.466648D-02 -0.954967D-03 CC = 0.150849D-03 -0.954967D-03 0.102167D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.325768D-06 DE = -0.107006D-03 CK= -0.447199D-05 DE = 0.559993D-04 CK= 0.247538D-05 DE = 0.114489D-04 BC(INVERT) = 0.315840D+04 0.438077D+04 0.362841D+04 BC(INVERT) = 0.438077D+04 0.634120D+04 0.528037D+04 BC(INVERT) = 0.362841D+04 0.528037D+04 0.537867D+04 CORRELATION MATRIX 0.100000D+01 0.978883D+00 0.100000D+01 0.880331D+00 0.904151D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3864D-03 1 6.4343 0.0779 SHIFT= -0.0116 2 10.9065 0.1104 SHIFT= -0.0167 3 15.0615 0.1017 SHIFT= -0.0115 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.767393D-02 -0.539670D-02 0.132873D-03 CC = -0.539670D-02 0.465788D-02 -0.943930D-03 CC = 0.132873D-03 -0.943930D-03 0.102606D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.585027D-06 DE = -0.107518D-03 CK= 0.219216D-05 DE = 0.552793D-04 CK= -0.137011D-05 DE = 0.120581D-04 BC(INVERT) = 0.317052D+04 0.441292D+04 0.364912D+04 BC(INVERT) = 0.441292D+04 0.640606D+04 0.532183D+04 BC(INVERT) = 0.364912D+04 0.532183D+04 0.539789D+04 CORRELATION MATRIX 0.100000D+01 0.979187D+00 0.100000D+01 0.882085D+00 0.905009D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4409 0.0781 SHIFT= 0.0065 2 10.9158 0.1110 SHIFT= 0.0093 3 15.0679 0.1019 SHIFT= 0.0064 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.763173D-02 -0.538473D-02 0.142996D-03 CC = -0.538473D-02 0.466272D-02 -0.950125D-03 CC = 0.142996D-03 -0.950125D-03 0.102360D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.203614D-06 DE = -0.107231D-03 CK= -0.132968D-05 DE = 0.556845D-04 CK= 0.775390D-06 DE = 0.117158D-04 BC(INVERT) = 0.316393D+04 0.439510D+04 0.363762D+04 BC(INVERT) = 0.439510D+04 0.636984D+04 0.529863D+04 BC(INVERT) = 0.363762D+04 0.529863D+04 0.538706D+04 CORRELATION MATRIX 0.100000D+01 0.979018D+00 0.100000D+01 0.881106D+00 0.904530D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4372 0.0780 SHIFT= -0.0037 2 10.9106 0.1106 SHIFT= -0.0053 3 15.0643 0.1018 SHIFT= -0.0036 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.765536D-02 -0.539145D-02 0.137323D-03 CC = -0.539145D-02 0.466001D-02 -0.946646D-03 CC = 0.137323D-03 -0.946646D-03 0.102498D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.154048D-06 DE = -0.107392D-03 CK= 0.715202D-06 DE = 0.554572D-04 CK= -0.433463D-06 DE = 0.119079D-04 BC(INVERT) = 0.316770D+04 0.440518D+04 0.364412D+04 BC(INVERT) = 0.440518D+04 0.639024D+04 0.531168D+04 BC(INVERT) = 0.364412D+04 0.531168D+04 0.539313D+04 CORRELATION MATRIX 0.100000D+01 0.979114D+00 0.100000D+01 0.881657D+00 0.904800D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4393 0.0780 SHIFT= 0.0021 2 10.9135 0.1108 SHIFT= 0.0029 3 15.0663 0.1018 SHIFT= 0.0020 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.764207D-02 -0.538767D-02 0.140512D-03 CC = -0.538767D-02 0.466153D-02 -0.948600D-03 CC = 0.140512D-03 -0.948600D-03 0.102420D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.740394D-07 DE = -0.107301D-03 CK= -0.411466D-06 DE = 0.555849D-04 CK= 0.244007D-06 DE = 0.118000D-04 BC(INVERT) = 0.316561D+04 0.439954D+04 0.364048D+04 BC(INVERT) = 0.439954D+04 0.637881D+04 0.530436D+04 BC(INVERT) = 0.364048D+04 0.530436D+04 0.538972D+04 CORRELATION MATRIX 0.100000D+01 0.979060D+00 0.100000D+01 0.881348D+00 0.904648D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4381 0.0780 SHIFT= -0.0012 2 10.9119 0.1107 SHIFT= -0.0017 3 15.0652 0.1018 SHIFT= -0.0011 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.764952D-02 -0.538979D-02 0.138722D-03 CC = -0.538979D-02 0.466068D-02 -0.947503D-03 CC = 0.138722D-03 -0.947503D-03 0.102464D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.455155D-07 DE = -0.107352D-03 CK= 0.227932D-06 DE = 0.555132D-04 CK= -0.136825D-06 DE = 0.118606D-04 BC(INVERT) = 0.316679D+04 0.440272D+04 0.364253D+04 BC(INVERT) = 0.440272D+04 0.638524D+04 0.530847D+04 BC(INVERT) = 0.364253D+04 0.530847D+04 0.539164D+04 CORRELATION MATRIX 0.100000D+01 0.979090D+00 0.100000D+01 0.881522D+00 0.904733D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4388 0.0780 SHIFT= 0.0006 2 10.9128 0.1108 SHIFT= 0.0009 3 15.0658 0.1018 SHIFT= 0.0006 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.764534D-02 -0.538860D-02 0.139727D-03 CC = -0.538860D-02 0.466116D-02 -0.948119D-03 CC = 0.139727D-03 -0.948119D-03 0.102440D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.243178D-07 DE = -0.107324D-03 CK= -0.128972D-06 DE = 0.555535D-04 CK= 0.768919D-07 DE = 0.118266D-04 BC(INVERT) = 0.316613D+04 0.440094D+04 0.364138D+04 BC(INVERT) = 0.440094D+04 0.638163D+04 0.530616D+04 BC(INVERT) = 0.364138D+04 0.530616D+04 0.539056D+04 CORRELATION MATRIX 0.100000D+01 0.979073D+00 0.100000D+01 0.881424D+00 0.904686D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3863D-03 1 6.4384 0.0780 SHIFT= -0.0004 2 10.9123 0.1107 SHIFT= -0.0005 3 15.0654 0.1018 SHIFT= -0.0004 12 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 12 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 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 1 0.4045 0.4387 0.4800 0.5169 0.5521 0.5931 0.6262 0.6676 0.7355 0.8224 0.9103 0.9888 1.0533 1.0869 1.0597 0.9710 0.8712 0.7715 0.6354 0.4515 0.2627 0.1302 0.0601 0.0281 0.0137 0.0073 0.0041 0.0025 2 0.4123 0.4432 0.4830 0.5215 0.5608 0.6070 0.6453 0.6907 0.7598 0.8437 0.9272 0.9998 1.0569 1.0829 1.0490 0.9556 0.8523 0.7491 0.6137 0.4353 0.2543 0.1277 0.0602 0.0285 0.0138 0.0071 0.0038 0.0022 3 0.4190 0.4469 0.4852 0.5253 0.5689 0.6204 0.6640 0.7133 0.7832 0.8638 0.9430 1.0089 1.0584 1.0764 1.0355 0.9374 0.8309 0.7246 0.5902 0.4179 0.2451 0.1248 0.0600 0.0286 0.0136 0.0066 0.0031 0.0013 4 0.4264 0.4512 0.4883 0.5297 0.5770 0.6329 0.6813 0.7341 0.8043 0.8820 0.9571 1.0175 1.0600 1.0708 1.0236 0.9215 0.8121 0.7033 0.5699 0.4030 0.2379 0.1230 0.0606 0.0296 0.0142 0.0069 0.0032 0.0015 5 0.4386 0.4590 0.4937 0.5373 0.5904 0.6536 0.7091 0.7675 0.8380 0.9109 0.9788 1.0300 1.0612 1.0602 1.0028 0.8947 0.7803 0.6676 0.5366 0.3792 0.2264 0.1205 0.0620 0.0315 0.0156 0.0076 0.0036 0.0016 6 0.4527 0.4681 0.5004 0.5462 0.6056 0.6761 0.7394 0.8027 0.8728 0.9419 1.0012 1.0426 1.0617 1.0481 0.9803 0.8659 0.7461 0.6304 0.5020 0.3552 0.2156 0.1192 0.0648 0.0349 0.0183 0.0097 0.0053 0.0031 7 0.4670 0.4773 0.5071 0.5550 0.6204 0.6977 0.7684 0.8362 0.9058 0.9705 1.0211 1.0522 1.0595 1.0332 0.9551 0.8350 0.7100 0.5914 0.4663 0.3301 0.2037 0.1167 0.0663 0.0371 0.0198 0.0104 0.0055 0.0030 8 0.4795 0.4853 0.5129 0.5625 0.6329 0.7165 0.7933 0.8646 0.9346 0.9941 1.0373 1.0591 1.0558 1.0180 0.9311 0.8065 0.6770 0.5565 0.4346 0.3083 0.1937 0.1151 0.0684 0.0398 0.0220 0.0119 0.0065 0.0038 9 0.4908 0.4921 0.5176 0.5687 0.6439 0.7333 0.8156 0.8899 0.9604 1.0144 1.0496 1.0625 1.0487 0.9999 0.9045 0.7750 0.6416 0.5195 0.4013 0.2847 0.1818 0.1112 0.0681 0.0403 0.0220 0.0112 0.0054 0.0024 10 0.5051 0.5020 0.5254 0.5778 0.6576 0.7524 0.8398 0.9170 0.9869 1.0357 1.0629 1.0667 1.0428 0.9832 0.8798 0.7452 0.6087 0.4854 0.3714 0.2642 0.1727 0.1100 0.0704 0.0434 0.0247 0.0132 0.0069 0.0036 11 0.5189 0.5113 0.5320 0.5860 0.6702 0.7706 0.8628 0.9433 1.0115 1.0542 1.0720 1.0661 1.0309 0.9597 0.8481 0.7083 0.5690 0.4452 0.3364 0.2397 0.1604 0.1060 0.0704 0.0446 0.0257 0.0135 0.0066 0.0030 12 0.5324 0.5214 0.5404 0.5955 0.6831 0.7875 0.8826 0.9656 1.0318 1.0690 1.0797 1.0661 1.0220 0.9420 0.8240 0.6803 0.5392 0.4157 0.3109 0.2224 0.1522 0.1041 0.0715 0.0469 0.0281 0.0155 0.0082 0.0044 13 0.5440 0.5301 0.5475 0.6039 0.6944 0.8018 0.8994 0.9838 1.0479 1.0793 1.0827 1.0616 1.0091 0.9207 0.7971 0.6500 0.5079 0.3855 0.2849 0.2041 0.1421 0.0997 0.0702 0.0471 0.0286 0.0157 0.0080 0.0042 14 0.5535 0.5376 0.5544 0.6120 0.7051 0.8149 0.9141 0.9989 1.0602 1.0862 1.0835 1.0557 0.9960 0.9008 0.7722 0.6229 0.4806 0.3598 0.2632 0.1886 0.1331 0.0954 0.0686 0.0470 0.0290 0.0160 0.0083 0.0043 15 0.5638 0.5463 0.5630 0.6229 0.7191 0.8314 0.9320 1.0163 1.0734 1.0920 1.0814 1.0451 0.9763 0.8730 0.7381 0.5866 0.4447 0.3269 0.2355 0.1681 0.1197 0.0873 0.0642 0.0451 0.0285 0.0160 0.0085 0.0046 16 0.5716 0.5537 0.5715 0.6339 0.7331 0.8472 0.9484 1.0315 1.0845 1.0966 1.0793 1.0356 0.9594 0.8496 0.7095 0.5560 0.4148 0.2995 0.2124 0.1504 0.1075 0.0797 0.0605 0.0427 0.0263 0.0147 0.0077 0.0041 17 0.5779 0.5601 0.5796 0.6448 0.7467 0.8624 0.9646 1.0465 1.0955 1.1021 1.0790 1.0290 0.9460 0.8301 0.6851 0.5297 0.3889 0.2757 0.1919 0.1335 0.0939 0.0687 0.0512 0.0369 0.0238 0.0136 0.0074 0.0041 18 0.5856 0.5684 0.5903 0.6590 0.7643 0.8816 0.9849 1.0654 1.1103 1.1119 1.0837 1.0275 0.9377 0.8158 0.6656 0.5077 0.3667 0.2548 0.1736 0.1183 0.0819 0.0593 0.0442 0.0325 0.0219 0.0137 0.0075 0.0047 19 0.5868 0.5711 0.5965 0.6700 0.7799 0.9001 1.0050 1.0849 1.1256 1.1218 1.0878 1.0247 0.9267 0.7972 0.6402 0.4783 0.3361 0.2251 0.1465 0.0943 0.0614 0.0418 0.0295 0.0209 0.0139 0.0087 0.0055 0.0036 20 0.5901 0.5751 0.6032 0.6797 0.7924 0.9145 1.0204 1.0996 1.1380 1.1314 1.0940 1.0271 0.9243 0.7900 0.6286 0.4636 0.3200 0.2091 0.1315 0.0809 0.0501 0.0321 0.0216 0.0151 0.0106 0.0076 0.0057 0.0046 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 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 1 -0.0011 -0.0009 -0.0007 -0.0004 -0.0003 -0.0001 -0.0002 0.0005 0.0008 0.0001 0.0010 0.0012 0.0013 0.0021 0.0021 0.0015 0.0023 0.0016 0.0007 -0.0006 -0.0015 -0.0017 -0.0015 -0.0014 -0.0012 -0.0010 -0.0009 -0.0008 2 -0.0010 -0.0006 -0.0004 -0.0003 -0.0003 -0.0004 -0.0005 -0.0003 -0.0007 -0.0011 -0.0006 -0.0006 -0.0005 -0.0002 -0.0002 -0.0002 0.0004 0.0005 0.0002 -0.0002 -0.0006 -0.0007 -0.0006 -0.0005 -0.0004 -0.0003 -0.0003 -0.0003 3 0.0003 0.0005 0.0007 0.0006 0.0003 -0.0002 -0.0006 -0.0009 -0.0015 -0.0013 -0.0013 -0.0008 -0.0005 -0.0001 0.0002 0.0007 0.0010 0.0015 0.0016 0.0014 0.0011 0.0007 0.0006 0.0007 0.0006 0.0006 0.0006 0.0007 4 0.0009 0.0010 0.0009 0.0009 0.0009 0.0007 0.0006 0.0002 -0.0003 0.0002 -0.0006 -0.0007 -0.0008 -0.0011 -0.0012 -0.0007 -0.0012 -0.0007 -0.0001 0.0006 0.0009 0.0010 0.0010 0.0010 0.0009 0.0008 0.0008 0.0006 5 0.0016 0.0011 0.0009 0.0009 0.0012 0.0014 0.0020 0.0013 0.0011 0.0019 0.0006 0.0000 -0.0007 -0.0018 -0.0021 -0.0020 -0.0030 -0.0024 -0.0018 -0.0005 0.0006 0.0012 0.0012 0.0012 0.0010 0.0009 0.0008 0.0007 6 0.0005 0.0000 -0.0002 -0.0004 -0.0003 -0.0002 0.0001 -0.0004 0.0003 0.0003 -0.0002 -0.0007 -0.0009 -0.0017 -0.0018 -0.0016 -0.0025 -0.0025 -0.0019 -0.0010 -0.0002 0.0001 0.0000 -0.0001 -0.0002 -0.0004 -0.0005 -0.0005 7 -0.0008 -0.0010 -0.0011 -0.0014 -0.0017 -0.0014 -0.0015 -0.0018 -0.0003 -0.0006 -0.0003 -0.0001 0.0002 0.0000 0.0003 0.0004 -0.0002 -0.0003 -0.0001 0.0001 0.0004 0.0003 0.0001 -0.0001 -0.0002 -0.0002 -0.0002 -0.0002 8 -0.0003 -0.0007 -0.0009 -0.0012 -0.0011 -0.0006 -0.0004 0.0000 0.0010 0.0010 0.0008 0.0010 0.0009 0.0006 0.0005 -0.0004 -0.0008 -0.0014 -0.0013 -0.0012 -0.0006 -0.0004 -0.0006 -0.0007 -0.0007 -0.0008 -0.0008 -0.0008 9 0.0013 0.0010 0.0006 0.0005 0.0007 0.0011 0.0015 0.0026 0.0025 0.0029 0.0030 0.0030 0.0029 0.0026 0.0025 0.0014 0.0013 0.0005 0.0004 0.0004 0.0008 0.0011 0.0010 0.0009 0.0009 0.0008 0.0008 0.0008 10 -0.0006 -0.0005 -0.0009 -0.0008 -0.0010 -0.0010 -0.0010 0.0001 -0.0003 0.0001 0.0006 0.0013 0.0015 0.0020 0.0022 0.0019 0.0020 0.0016 0.0010 0.0005 0.0001 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 -0.0002 -0.0002 11 0.0001 0.0004 0.0006 0.0006 0.0004 0.0000 -0.0004 0.0001 -0.0004 -0.0003 0.0006 0.0012 0.0017 0.0026 0.0028 0.0031 0.0036 0.0036 0.0027 0.0019 0.0009 0.0005 0.0004 0.0004 0.0005 0.0005 0.0006 0.0007 12 -0.0005 -0.0002 0.0000 0.0003 0.0003 -0.0001 -0.0002 -0.0007 -0.0013 -0.0020 -0.0021 -0.0025 -0.0027 -0.0025 -0.0027 -0.0021 -0.0013 -0.0007 -0.0008 -0.0010 -0.0014 -0.0013 -0.0009 -0.0007 -0.0007 -0.0006 -0.0006 -0.0005 13 -0.0010 -0.0004 0.0003 0.0006 0.0006 0.0002 -0.0002 -0.0011 -0.0021 -0.0028 -0.0027 -0.0032 -0.0032 -0.0026 -0.0029 -0.0018 -0.0009 0.0000 0.0002 -0.0003 -0.0010 -0.0010 -0.0006 -0.0004 -0.0004 -0.0003 -0.0001 -0.0002 14 -0.0010 -0.0004 0.0003 0.0007 0.0007 0.0003 -0.0001 -0.0011 -0.0018 -0.0024 -0.0026 -0.0030 -0.0030 -0.0025 -0.0026 -0.0018 -0.0010 -0.0002 0.0000 -0.0004 -0.0011 -0.0012 -0.0008 -0.0006 -0.0005 -0.0003 -0.0002 -0.0001 15 0.0001 0.0005 0.0010 0.0012 0.0014 0.0013 0.0012 0.0006 0.0004 0.0002 -0.0002 -0.0005 -0.0005 -0.0006 -0.0006 -0.0005 -0.0004 -0.0003 -0.0001 -0.0003 -0.0004 -0.0004 -0.0002 -0.0003 -0.0005 -0.0003 -0.0003 -0.0003 16 0.0010 0.0008 0.0007 0.0007 0.0008 0.0010 0.0015 0.0017 0.0020 0.0023 0.0021 0.0021 0.0019 0.0013 0.0012 0.0007 0.0001 -0.0003 -0.0003 -0.0002 -0.0002 -0.0005 -0.0014 -0.0006 0.0005 0.0005 0.0004 0.0003 17 0.0011 0.0004 -0.0002 -0.0007 -0.0007 -0.0003 0.0001 0.0008 0.0018 0.0027 0.0029 0.0034 0.0036 0.0033 0.0035 0.0028 0.0018 0.0010 0.0008 0.0014 0.0022 0.0024 0.0022 0.0016 0.0010 0.0008 0.0004 0.0003 18 -0.0010 -0.0019 -0.0029 -0.0037 -0.0039 -0.0033 -0.0031 -0.0020 -0.0007 -0.0001 -0.0002 0.0002 0.0003 -0.0002 0.0001 -0.0006 -0.0015 -0.0020 -0.0017 -0.0007 0.0005 0.0011 0.0010 0.0003 -0.0004 -0.0008 -0.0002 -0.0003 19 0.0018 0.0014 0.0013 0.0012 0.0011 0.0012 0.0011 0.0011 0.0010 0.0007 0.0003 0.0001 -0.0002 -0.0005 -0.0008 -0.0010 -0.0010 -0.0009 -0.0007 -0.0002 0.0004 0.0007 0.0010 0.0010 0.0010 0.0009 0.0006 0.0007 20 -0.0015 -0.0006 0.0002 0.0008 0.0009 0.0004 0.0001 -0.0005 -0.0014 -0.0018 -0.0013 -0.0015 -0.0013 -0.0005 -0.0005 0.0003 0.0012 0.0016 0.0012 0.0002 -0.0012 -0.0016 -0.0016 -0.0013 -0.0009 -0.0006 -0.0005 -0.0005 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 25 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 2.98030D-05 1.04130D-03 1.26655D-03 1.60414D-06 4.43640D-01 1.73100D+00 4.01035D-05 1.84503D-03 2 -3.91463D-04 4.70934D-04 5.48088D-04 3.00401D-07 -1.13249D+00 1.71988D+00 7.51002D-06 7.96453D-04 3 2.62644D-04 7.69777D-04 9.23826D-04 8.53455D-07 3.44060D-01 1.74929D+00 2.13364D-05 1.34127D-03 4 2.38096D-04 7.65034D-04 8.64899D-04 7.48051D-07 2.45309D-01 1.20480D+00 1.87013D-05 1.25350D-03 5 2.64939D-04 1.27885D-03 1.51268D-03 2.28820D-06 -3.59413D-01 1.70801D+00 5.72051D-05 2.18633D-03 6 -6.02271D-04 6.97666D-04 1.07150D-03 1.14812D-06 -1.77154D+00 3.49824D+00 2.87029D-05 1.54264D-03 7 -4.25433D-04 5.50021D-04 8.13122D-04 6.61167D-07 -1.66199D+00 3.10395D+00 1.65292D-05 1.16754D-03 8 -3.50933D-04 7.71207D-04 8.80473D-04 7.75232D-07 -5.75109D-01 1.35171D+00 1.93808D-05 1.26178D-03 9 1.41579D-03 1.41579D-03 1.76914D-03 3.12986D-06 1.35420D+00 2.00928D+00 7.82465D-05 2.53668D-03 10 2.45226D-04 8.04539D-04 1.09081D-03 1.18986D-06 1.19014D+00 2.43329D+00 2.97465D-05 1.56002D-03 11 1.04579D-03 1.12371D-03 1.67886D-03 2.81857D-06 1.70368D+00 3.16059D+00 7.04644D-05 2.40361D-03 12 -1.05627D-03 1.09803D-03 1.44801D-03 2.09672D-06 -1.43236D+00 2.25261D+00 5.24180D-05 2.06980D-03 13 -9.73591D-04 1.10850D-03 1.62080D-03 2.62699D-06 -1.59851D+00 2.77480D+00 6.56748D-05 2.32044D-03 14 -9.54630D-04 1.09649D-03 1.53282D-03 2.34955D-06 -1.51643D+00 2.55684D+00 5.87388D-05 2.19855D-03 15 4.80051D-05 5.11872D-04 6.61734D-04 4.37891D-07 1.18826D+00 2.64605D+00 1.09473D-05 9.52783D-04 16 7.15402D-04 9.65782D-04 1.23926D-03 1.53577D-06 1.23947D+00 2.09381D+00 3.83944D-05 1.78834D-03 17 1.44176D-03 1.57800D-03 2.04164D-03 4.16828D-06 1.35661D+00 2.00726D+00 1.04207D-04 2.94706D-03 18 -9.94771D-04 1.24729D-03 1.80186D-03 3.24670D-06 -1.59499D+00 2.92806D+00 8.11674D-05 2.58811D-03 19 4.81967D-04 8.53015D-04 9.94657D-04 9.89342D-07 8.65534D-01 1.46670D+00 2.47336D-05 1.42540D-03 20 -4.40067D-04 9.21398D-04 1.11454D-03 1.24219D-06 -7.19500D-01 1.56875D+00 3.10548D-05 1.58837D-03 ***************************************************************************************************************************** 560 4.29618D-12 9.53460D-04 1.38634D-03 1.92194D-06 3.57823D-02 2.87035D+00 8.55263D-04 1.83554D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.1173E-10 0.0000E-01 3.9835E-04 0.0000E-01 SOLN. 2 2.7316E-10 0.0000E-01 3.7095E-04 0.0000E-01 SOLN. 3 5.0705E-10 0.0000E-01 3.4384E-04 0.0000E-01 SOLN. 4 8.4809E-10 0.0000E-01 3.1705E-04 0.0000E-01 SOLN. 5 1.7572E-09 0.0000E-01 2.7519E-04 0.0000E-01 SOLN. 6 3.4822E-09 0.0000E-01 2.3491E-04 0.0000E-01 SOLN. 7 6.8451E-09 0.0000E-01 1.9685E-04 0.0000E-01 SOLN. 8 1.3520E-08 0.0000E-01 1.6191E-04 0.0000E-01 SOLN. 9 2.6908E-08 0.0000E-01 1.3084E-04 0.0000E-01 SOLN. 10 5.2730E-08 0.0000E-01 1.0477E-04 0.0000E-01 SOLN. 11 1.1693E-07 0.0000E-01 7.9111E-05 0.0000E-01 SOLN. 12 2.3858E-07 0.0000E-01 6.0429E-05 0.0000E-01 SOLN. 13 4.4370E-07 0.0000E-01 4.7048E-05 0.0000E-01 SOLN. 14 7.6504E-07 0.0000E-01 3.7214E-05 0.0000E-01 SOLN. 15 1.5429E-06 0.0000E-01 2.6835E-05 0.0000E-01 SOLN. 16 2.8393E-06 0.0000E-01 1.9623E-05 0.0000E-01 SOLN. 17 4.9187E-06 0.0000E-01 1.4386E-05 0.0000E-01 SOLN. 18 9.7470E-06 0.0000E-01 9.3430E-06 0.0000E-01 SOLN. 19 3.4799E-05 0.0000E-01 3.5949E-06 0.0000E-01 SOLN. 20 1.9639E-04 0.0000E-01 7.5463E-07 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 1.2213E-07 1.4487E-06 8.2111E-06 SOLN. 2 2.7805E-07 3.0712E-06 1.6210E-05 SOLN. 3 4.7841E-07 4.8981E-06 2.3963E-05 SOLN. 4 7.3785E-07 6.9659E-06 3.1425E-05 SOLN. 5 1.3270E-06 1.0874E-05 4.2578E-05 SOLN. 6 2.2447E-06 1.5701E-05 5.2481E-05 SOLN. 7 3.6975E-06 2.1673E-05 6.0703E-05 SOLN. 8 6.0068E-06 2.8960E-05 6.6720E-05 SOLN. 9 9.6609E-06 3.7639E-05 7.0073E-05 SOLN. 10 1.5159E-05 4.7291E-05 7.0497E-05 SOLN. 11 2.5383E-05 5.9794E-05 6.7306E-05 SOLN. 12 3.9563E-05 7.1188E-05 6.1210E-05 SOLN. 13 5.7283E-05 8.0250E-05 5.3723E-05 SOLN. 14 7.8124E-05 8.6571E-05 4.5840E-05 SOLN. 15 1.1361E-04 9.0782E-05 3.4663E-05 SOLN. 16 1.5289E-04 8.9332E-05 2.4942E-05 SOLN. 17 1.9418E-04 8.3179E-05 1.7027E-05 SOLN. 18 2.4989E-04 6.9520E-05 9.2419E-06 SOLN. 19 3.4328E-04 3.6745E-05 1.8795E-06 SOLN. 20 4.0667E-04 9.1382E-06 9.8121E-08 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES NI(1)SNZX(1) HEADING 2#REFERS TO THE SPECIES NI(1)SNZX(2) HEADING 3#REFERS TO THE SPECIES NI(1)SNZX(3) HEADING 4#REFERS TO THE SPECIES SNZX WAVELENGTH 1 2 3 4 380.00 6.9736D+03 1.4377D+04 1.8029D+04 4.6883D+03 390.00 6.8156D+03 1.3614D+04 1.7697D+04 5.1349D+03 400.00 7.1711D+03 1.3679D+04 1.8473D+04 5.6445D+03 410.00 8.0986D+03 1.4948D+04 2.0548D+04 6.0682D+03 420.00 9.4465D+03 1.7246D+04 2.3869D+04 6.4383D+03 430.00 1.0892D+04 2.0030D+04 2.7849D+04 6.8678D+03 440.00 1.2148D+04 2.2481D+04 3.1701D+04 7.1981D+03 450.00 1.3075D+04 2.4573D+04 3.5028D+04 7.6554D+03 460.00 1.3510D+04 2.5879D+04 3.7849D+04 8.4566D+03 470.00 1.3418D+04 2.5974D+04 3.9766D+04 9.5093D+03 480.00 1.2973D+04 2.5243D+04 4.0688D+04 1.0620D+04 490.00 1.2167D+04 2.3975D+04 4.0536D+04 1.1625D+04 500.00 1.0937D+04 2.1944D+04 3.9194D+04 1.2480D+04 510.00 9.3432D+03 1.9077D+04 3.6479D+04 1.2982D+04 520.00 7.4158D+03 1.5722D+04 3.2114D+04 1.2740D+04 530.00 5.4617D+03 1.2063D+04 2.6819D+04 1.1732D+04 540.00 3.7681D+03 8.7234D+03 2.1333D+04 1.0603D+04 550.00 2.4575D+03 6.1068D+03 1.6226D+04 9.4440D+03 560.00 1.5334D+03 4.3510D+03 1.1831D+04 7.8044D+03 570.00 9.1813D+02 3.3982D+03 8.2609D+03 5.5339D+03 580.00 5.3554D+02 2.8927D+03 5.5866D+03 3.1854D+03 590.00 3.1772D+02 2.5284D+03 3.8121D+03 1.5416D+03 600.00 1.9789D+02 2.1458D+03 2.5267D+03 6.8328D+02 610.00 1.3313D+02 1.6669D+03 1.4920D+03 3.0203D+02 620.00 9.5044D+01 1.0996D+03 7.8747D+02 1.3839D+02 630.00 7.2812D+01 6.0996D+02 4.0079D+02 6.9359D+01 640.00 5.7513D+01 2.8792D+02 2.1950D+02 3.5092D+01 650.00 4.8039D+01 1.2822D+02 1.1994D+02 1.9046D+01 1Titrace SNAZOXU Ni-solí (2) Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 2.3050D+00 9.6559D+00 1.1753D+01 1.7719D+00 390.00 1.9111D+00 8.0060D+00 9.7448D+00 1.4692D+00 400.00 2.2030D+00 9.2288D+00 1.1233D+01 1.6936D+00 410.00 2.6217D+00 1.0983D+01 1.3368D+01 2.0154D+00 420.00 2.7946D+00 1.1707D+01 1.4250D+01 2.1483D+00 430.00 2.4362D+00 1.0206D+01 1.2422D+01 1.8728D+00 440.00 2.5672D+00 1.0754D+01 1.3090D+01 1.9735D+00 450.00 2.5536D+00 1.0698D+01 1.3021D+01 1.9631D+00 460.00 2.9236D+00 1.2247D+01 1.4907D+01 2.2475D+00 470.00 3.6745D+00 1.5393D+01 1.8736D+01 2.8248D+00 480.00 3.5406D+00 1.4832D+01 1.8053D+01 2.7218D+00 490.00 3.9810D+00 1.6677D+01 2.0299D+01 3.0603D+00 500.00 4.0687D+00 1.7045D+01 2.0746D+01 3.1278D+00 510.00 4.0418D+00 1.6932D+01 2.0609D+01 3.1071D+00 520.00 4.2998D+00 1.8013D+01 2.1925D+01 3.3055D+00 530.00 3.4855D+00 1.4601D+01 1.7773D+01 2.6795D+00 540.00 3.7600D+00 1.5751D+01 1.9172D+01 2.8905D+00 550.00 3.4029D+00 1.4255D+01 1.7351D+01 2.6159D+00 560.00 2.6574D+00 1.1132D+01 1.3550D+01 2.0429D+00 570.00 1.8690D+00 7.8297D+00 9.5302D+00 1.4368D+00 580.00 2.1856D+00 9.1560D+00 1.1145D+01 1.6802D+00 590.00 2.4385D+00 1.0215D+01 1.2434D+01 1.8746D+00 600.00 2.3187D+00 9.7135D+00 1.1823D+01 1.7825D+00 610.00 1.8661D+00 7.8172D+00 9.5150D+00 1.4345D+00 620.00 1.5930D+00 6.6735D+00 8.1228D+00 1.2246D+00 630.00 1.4716D+00 6.1647D+00 7.5036D+00 1.1313D+00 640.00 1.2495D+00 5.2344D+00 6.3713D+00 9.6056D-01 650.00 1.2140D+00 5.0858D+00 6.1904D+00 9.3328D-01 1Titrace SNAZOXU Ni-solí (2) Jindøich Èapek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