From owner-chemistry@ccl.net Mon Jul 24 09:18:00 2017 From: "Sounak Sarkar sarkar.sounak009/./gmail.com" To: CCL Subject: CCL:G: Error in nmr_giao calculation Message-Id: <-52906-170724030216-29406-GlsgmZP61MsfsHAvndXyEw * server.ccl.net> X-Original-From: "Sounak Sarkar" Date: Mon, 24 Jul 2017 03:02:15 -0400 Sent to CCL by: "Sounak Sarkar" [sarkar.sounak009]*[gmail.com] Hi, I am trying to do GIAO NMR calculation for a dimer using MP2/6- 311++g(2d,2p). I am getting the following error Entering Gaussian System, Link 0=g09 Initial command: /opt/g09/l1.exe "/tmp/Gau-26570.inp" -scrdir="/tmp/" Entering Link 1 = /opt/g09/l1.exe PID= 26571. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Jul-2017 ****************************************** %chk=/home/sounak/G09JOBS/NICS/Caff-PZCA/dimer_mp2.chk %mem=8GB %nproc=20 Will use up to 20 processors via shared memory. --------------------------------------------------------- # nmr=giao mp2/6-31+g(d,p) maxdisk=80GB scf=maxcycle=1000 --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,71=2,140=1/1,2,8,3; 4//1; 5/5=2,7=1000,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; --- RED --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 6.6016 5.844 -6.0637 O 4.671 8.8562 -3.1903 N 5.6084 7.3484 -4.6345 N 4.5111 6.6598 -2.6376 N 5.6615 3.6825 -4.1025 N 4.5492 4.252 -2.2449 C 5.9552 6.0591 -5.0303 C 5.5027 5.058 -4.1247 C 4.8222 5.3703 -2.9674 C 4.9114 7.6929 -3.4675 C 5.0787 3.2511 -2.9727 C 3.8568 6.9702 -1.3699 C 6.1062 8.4458 -5.474 C 6.3883 2.8567 -5.0692 H 5.0361 2.2105 -2.6788 H 4.5544 6.8301 -0.5615 H 3.0111 6.3178 -1.232 H 3.5219 7.9946 -1.3803 H 5.6779 8.3697 -6.4584 H 7.1805 8.3892 -5.5435 H 5.8266 9.3882 -5.0352 H 6.4089 1.8359 -4.7263 H 7.3972 3.2228 -5.1687 H 5.8939 2.9041 -6.0241 O -0.4767 8.6537 6.0637 O 1.4539 5.6414 3.1903 N 0.5166 7.1493 4.6345 N 1.6139 7.8378 2.6376 N 0.4635 10.8152 4.1025 N 1.5757 10.2457 2.2449 C 0.1697 8.4386 5.0303 C 0.6223 9.4397 4.1247 C 1.3028 9.1274 2.9674 C 1.2135 6.8048 3.4675 C 1.0462 11.2466 2.9727 C 2.2681 7.5275 1.3699 C 0.0188 6.0518 5.474 C -0.2634 11.641 5.0692 H 1.0888 12.2872 2.6788 H 1.5705 7.6675 0.5615 H 3.1139 8.1799 1.232 H 2.603 6.503 1.3803 H 0.447 6.128 6.4584 H -1.0555 6.1085 5.5435 H 0.2984 5.1094 5.0352 H -0.2839 12.6618 4.7263 H -1.2723 11.2749 5.1687 H 0.231 11.5936 6.0241 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 6.601600 5.844000 -6.063700 2 8 0 4.671000 8.856200 -3.190300 3 7 0 5.608400 7.348400 -4.634500 4 7 0 4.511100 6.659800 -2.637600 5 7 0 5.661500 3.682500 -4.102500 6 7 0 4.549200 4.252000 -2.244900 7 6 0 5.955200 6.059100 -5.030300 8 6 0 5.502700 5.058000 -4.124700 9 6 0 4.822200 5.370300 -2.967400 10 6 0 4.911400 7.692900 -3.467500 11 6 0 5.078700 3.251100 -2.972700 12 6 0 3.856800 6.970200 -1.369900 13 6 0 6.106200 8.445800 -5.474000 14 6 0 6.388300 2.856700 -5.069200 15 1 0 5.036100 2.210500 -2.678800 16 1 0 4.554400 6.830100 -0.561500 17 1 0 3.011100 6.317800 -1.232000 18 1 0 3.521900 7.994600 -1.380300 19 1 0 5.677900 8.369700 -6.458400 20 1 0 7.180500 8.389200 -5.543500 21 1 0 5.826600 9.388200 -5.035200 22 1 0 6.408900 1.835900 -4.726300 23 1 0 7.397200 3.222800 -5.168700 24 1 0 5.893900 2.904100 -6.024100 25 8 0 -0.476700 8.653700 6.063700 26 8 0 1.453900 5.641400 3.190300 27 7 0 0.516600 7.149300 4.634500 28 7 0 1.613900 7.837800 2.637600 29 7 0 0.463500 10.815200 4.102500 30 7 0 1.575700 10.245700 2.244900 31 6 0 0.169700 8.438600 5.030300 32 6 0 0.622300 9.439700 4.124700 33 6 0 1.302800 9.127400 2.967400 34 6 0 1.213500 6.804800 3.467500 35 6 0 1.046200 11.246600 2.972700 36 6 0 2.268100 7.527500 1.369900 37 6 0 0.018800 6.051800 5.474000 38 6 0 -0.263400 11.641000 5.069200 39 1 0 1.088800 12.287200 2.678800 40 1 0 1.570500 7.667500 0.561500 41 1 0 3.113900 8.179900 1.232000 42 1 0 2.603000 6.503000 1.380300 43 1 0 0.447000 6.128000 6.458400 44 1 0 -1.055500 6.108500 5.543500 45 1 0 0.298400 5.109400 5.035200 46 1 0 -0.283900 12.661800 4.726300 47 1 0 -1.272300 11.274900 5.168700 48 1 0 0.231000 11.593600 6.024100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.588790 0.000000 3 N 2.300495 2.288644 0.000000 4 N 4.095593 2.270511 2.380304 0.000000 5 N 3.066297 5.346061 3.704682 3.511932 0.000000 6 N 4.618446 4.701837 4.052133 2.439911 2.238799 7 C 1.237747 3.585880 1.392560 2.858545 2.568132 8 C 2.363281 3.998894 2.348830 2.400104 1.384814 9 C 3.602462 3.496290 2.703740 1.366880 2.200351 10 C 3.607695 1.219795 1.402276 1.384294 4.129066 11 C 4.312382 5.624119 4.453092 3.471844 1.342464 12 C 5.552838 2.744772 3.724077 1.459973 4.640368 13 C 2.713398 2.728280 1.468622 3.712049 4.976726 14 C 3.155707 6.517161 4.579583 4.888776 1.464477 15 H 5.206790 6.675347 5.527233 4.480356 2.141222 16 H 5.952951 3.321034 4.238972 2.083523 4.865361 17 H 6.038336 3.610219 4.402852 2.083909 4.712663 18 H 6.003655 2.310603 3.919295 2.083509 5.530142 19 H 2.718119 3.454129 2.091529 4.345537 5.245987 20 H 2.661536 3.471776 2.093094 4.308222 5.151395 21 H 3.770914 2.241002 2.090205 3.863055 5.783788 22 H 4.229733 7.393524 5.571076 5.588768 2.087502 23 H 2.881787 6.563644 4.528328 5.152573 2.088244 24 H 3.024139 6.704730 4.665222 5.242690 2.086256 25 O 14.320285 10.591333 12.376742 10.225772 12.874081 26 O 10.591335 7.835606 9.022262 6.659432 8.644427 27 N 12.376692 9.022197 10.577355 8.311382 10.715590 28 N 10.225703 6.659386 8.311377 6.132633 8.892611 29 N 12.874033 8.644401 10.715590 8.892658 12.050587 30 N 10.661495 6.407261 8.484289 6.731572 10.002942 31 C 13.083506 9.381597 11.143444 8.989359 11.669978 32 C 12.348465 8.381030 10.293605 8.281263 11.235022 33 C 10.973548 7.023930 8.915824 6.913629 9.931198 34 C 10.990839 7.777458 9.233258 6.940276 9.318710 35 C 11.904078 7.538949 9.689124 8.032418 11.339094 36 C 8.767657 5.323044 6.873318 4.673757 7.499757 37 C 13.285140 10.226325 11.623535 9.292388 11.364990 38 C 14.306463 10.016125 12.127087 10.344224 13.511560 39 H 12.179372 7.684416 9.914781 8.464271 11.871667 40 H 8.516478 5.010201 6.588238 4.460586 7.373561 41 H 8.417109 4.736948 6.428821 4.385964 7.427904 42 H 8.475625 5.541169 6.776795 4.450725 6.882640 43 H 13.955742 10.880380 12.295603 9.976820 12.029301 44 H 13.907848 10.799163 12.228516 9.910669 12.002037 45 H 12.784974 10.040766 11.256657 8.889457 10.690952 46 H 14.502297 10.084948 12.270941 10.641572 13.925635 47 H 14.753297 10.537827 12.604133 10.755705 13.844756 48 H 14.824215 10.588301 12.670592 10.848349 13.950766 6 7 8 9 10 6 N 0.000000 7 C 3.605676 0.000000 8 C 2.256645 1.423752 0.000000 9 C 1.359092 2.452283 1.378388 0.000000 10 C 3.669568 2.490214 2.779253 2.377504 0.000000 11 C 1.346055 3.589824 2.184438 2.134673 4.472405 12 C 2.938308 4.316470 3.735561 2.458390 2.456502 13 C 5.517182 2.432284 3.696216 4.170180 2.453660 14 C 3.647715 3.231788 2.553838 3.631586 5.304291 15 H 2.143143 4.602827 3.227476 3.180154 5.540244 16 H 3.079036 4.746246 4.090966 2.826851 3.052328 17 H 2.767535 4.812664 4.020308 2.681315 3.240293 18 H 3.976171 4.794748 4.480951 3.331159 2.525497 19 H 5.998583 2.730428 4.055146 4.681421 3.160864 20 H 5.909393 2.682182 3.990601 4.616452 3.153320 21 H 5.983149 3.331587 4.436728 4.629054 2.483811 22 H 3.931077 4.258366 3.400742 4.254801 6.175073 23 H 4.209390 3.184826 2.836728 4.010998 5.390276 24 H 4.231714 3.308386 2.898283 4.071130 5.516712 25 O 10.661495 13.083506 12.348513 10.973597 10.990839 26 O 6.407239 9.381601 8.381072 7.023974 7.777484 27 N 8.484242 11.143396 10.293605 8.915824 9.233210 28 N 6.731475 8.989291 8.281229 6.913593 6.940227 29 N 10.002901 11.669931 11.235022 9.931198 9.318663 30 N 8.057571 9.467638 9.105238 7.840750 7.090500 31 C 9.467638 11.846928 11.121303 9.747996 9.759733 32 C 9.105195 11.121255 10.538985 9.192228 8.893210 33 C 7.840708 9.747948 9.192228 7.856451 7.515831 34 C 7.090500 9.759733 8.893259 7.515879 7.909324 35 C 9.403126 10.726437 10.417881 9.169180 8.309316 36 C 5.385081 7.530834 6.837521 5.476231 5.514964 37 C 9.129360 12.065704 11.099362 9.736238 10.323815 38 C 11.456636 13.108337 12.692974 11.391749 10.735050 39 H 10.039005 11.040892 10.864228 9.677880 8.573031 40 H 5.330495 7.285655 6.650726 5.320133 5.234033 41 H 5.438503 7.196331 6.644310 5.333582 5.055045 42 H 4.690071 7.247764 6.387590 5.011023 5.499612 43 H 9.802798 12.741085 11.777394 10.419318 10.995602 44 H 9.773353 12.686907 11.729775 10.369557 10.923019 45 H 8.473741 11.585146 10.535234 9.196436 10.012500 46 H 11.944924 13.330914 13.024696 11.765681 10.900434 47 H 11.754678 13.544775 13.073552 11.755992 11.209497 48 H 11.871070 13.623396 13.172055 11.859834 11.278833 11 12 13 14 15 11 C 0.000000 12 C 4.230096 0.000000 13 C 5.856378 4.907222 0.000000 14 C 2.503181 6.083929 5.610836 0.000000 15 H 1.082146 5.075304 6.916446 2.821353 0.000000 16 H 4.347185 1.076933 5.399188 6.282552 5.104478 17 H 4.087745 1.076964 5.665915 6.173232 4.802475 18 H 5.240244 1.077804 4.862157 6.944224 6.118392 19 H 6.221673 5.582816 1.076232 5.729547 7.254862 20 H 6.117732 5.520822 1.078033 5.609019 7.140118 21 H 6.517458 4.812615 1.076494 6.555696 7.595847 22 H 2.616741 6.643769 6.658938 1.077050 2.493424 23 H 3.193534 6.403774 5.388842 1.077872 3.577589 24 H 3.177421 6.507267 5.572981 1.076342 3.522490 25 O 11.904078 8.767657 13.285192 14.306463 12.179372 26 O 7.538918 5.323069 10.226370 10.016097 7.684372 27 N 9.689077 6.873269 11.623524 12.127039 9.914736 28 N 8.032317 4.673691 9.292388 10.344130 8.464164 29 N 11.339054 7.499711 11.365011 13.511516 11.871628 30 N 9.403126 5.385081 9.129430 11.456636 10.039005 31 C 10.726437 7.530834 12.065753 13.108337 11.040892 32 C 10.417838 6.837474 11.099371 12.692929 10.864188 33 C 9.169139 5.476185 9.736245 11.391704 9.677841 34 C 8.309316 5.514964 10.323847 10.735050 8.573031 35 C 10.748807 6.711575 10.236934 12.790645 11.380240 36 C 6.711575 3.215751 7.900206 8.958484 7.233553 37 C 10.236857 7.900169 12.753289 12.725496 10.314894 38 C 12.790645 8.958484 12.725572 14.973182 13.306034 39 H 11.380240 7.233553 10.314980 13.306034 12.075800 40 H 6.656022 3.073061 7.589834 8.835144 7.231098 41 H 6.770008 2.963977 7.348129 8.874868 7.390734 42 H 5.970976 3.058413 7.939037 8.319859 6.389196 43 H 10.893798 8.580112 13.408240 13.374828 10.949661 44 H 10.877445 8.524571 13.346843 13.364646 10.950261 45 H 9.509522 7.559768 12.462158 12.010847 9.505536 46 H 13.288843 9.311464 12.753594 15.382134 13.869664 47 H 13.076657 9.359028 13.255683 15.309000 13.547786 48 H 13.192419 9.444230 13.290332 15.404774 13.670114 16 17 18 19 20 16 H 0.000000 17 H 1.758919 0.000000 18 H 1.758565 1.759138 0.000000 19 H 6.197261 6.215897 5.529569 0.000000 20 H 5.843588 6.345363 5.556374 1.759326 0.000000 21 H 5.308141 5.640809 4.540050 1.756403 1.757673 22 H 6.762157 6.621375 7.580242 6.798902 6.648979 23 H 6.505414 6.656914 7.220803 5.577625 5.184508 24 H 6.859135 6.551954 7.287280 5.487081 5.654435 25 O 8.516499 8.417150 8.475633 13.955742 13.907903 26 O 5.010201 4.736995 5.541169 10.880405 10.799241 27 N 6.588181 6.428821 6.776738 12.295561 12.228516 28 N 4.460520 4.385929 4.450682 9.976785 9.910675 29 N 7.373560 7.427904 6.882637 12.029258 12.002037 30 N 5.330559 5.438530 4.690119 9.802798 9.773410 31 C 7.285677 7.196370 7.247770 12.741085 12.686962 32 C 6.650706 6.644310 6.387568 11.777351 11.729775 33 C 5.320115 5.333582 5.011001 10.419276 10.369557 34 C 5.234032 5.055080 5.499591 10.995602 10.923073 35 C 6.656088 6.770037 5.971030 10.893798 10.877501 36 C 3.073083 2.964002 3.058398 8.580112 8.524629 37 C 7.589775 7.348133 7.938993 13.408216 13.346861 38 C 8.835199 8.874905 8.319903 13.374828 13.364702 39 H 7.231173 7.390760 6.389263 10.949661 10.950316 40 H 3.296366 2.667145 2.772281 8.163505 8.322498 41 H 2.667141 3.090191 2.650455 8.108784 7.904963 42 H 2.772281 2.650463 3.269581 8.624662 8.511772 43 H 8.163497 8.108815 8.624640 14.114930 13.946277 44 H 8.322422 7.904963 8.511696 13.946229 13.998388 45 H 7.238605 6.935183 7.737827 13.102344 13.039528 46 H 9.240060 9.306165 8.576563 13.381431 13.395565 47 H 9.302788 9.159111 8.754092 13.854058 13.947341 48 H 9.206131 9.392231 8.866113 13.995537 13.869863 21 22 23 24 25 21 H 0.000000 22 H 7.581011 0.000000 23 H 6.363707 1.759530 0.000000 24 H 6.559421 1.757999 1.758747 0.000000 25 O 12.785017 14.502344 14.753297 14.824215 0.000000 26 O 10.040810 10.084960 10.537804 10.588276 4.588856 27 N 11.256637 12.270941 12.604078 12.670550 2.300538 28 N 8.889457 10.641515 10.755608 10.848264 4.095664 29 N 10.690965 13.925635 13.844706 13.950727 3.066327 30 N 8.473802 11.944965 11.754678 11.871070 4.618446 31 C 11.585187 13.330960 13.544775 13.623396 1.237747 32 C 10.535234 13.024696 13.073500 13.172015 2.363328 33 C 9.196434 11.765681 11.755940 11.859795 3.602511 34 C 10.012520 10.900482 11.209497 11.278833 3.607695 35 C 9.509592 13.288884 13.076657 13.192419 4.312382 36 C 7.559791 9.311508 9.359028 9.444230 5.552838 37 C 12.462158 12.753561 13.255606 13.290264 2.713512 38 C 12.010916 15.382178 15.309000 15.404774 3.155707 39 H 9.505617 13.869702 13.547786 13.670114 5.206790 40 H 7.238663 9.240049 9.302741 9.206079 5.952968 41 H 6.935166 9.306165 9.159064 9.392202 6.038395 42 H 7.737869 8.576553 8.754054 8.866073 6.003690 43 H 13.102360 13.381476 13.854058 13.995537 2.718119 44 H 13.039503 13.395565 13.947280 13.869813 2.661515 45 H 12.258959 11.972506 12.572661 12.588927 3.771028 46 H 11.972533 15.853874 15.684548 15.778118 4.229737 47 H 12.572732 15.684597 15.711728 15.706797 2.881787 48 H 12.588989 15.778158 15.706797 15.897640 3.024139 26 27 28 29 30 26 O 0.000000 27 N 2.288669 0.000000 28 N 2.270518 2.380275 0.000000 29 N 5.346139 3.704682 3.512017 0.000000 30 N 4.701935 4.052107 2.440011 2.238749 0.000000 31 C 3.585958 1.392585 2.858616 2.568143 3.605676 32 C 3.998968 2.348830 2.400171 1.384814 2.256603 33 C 3.496386 2.703740 1.366975 2.200351 1.359072 34 C 1.219890 1.402226 1.384248 4.129047 3.669568 35 C 5.624219 4.453080 3.471958 1.342421 1.346055 36 C 2.744841 3.724030 1.459907 4.640329 2.938308 37 C 2.728228 1.468697 3.712049 4.976821 5.517230 38 C 6.517253 4.579600 4.888892 1.464527 3.647715 39 H 6.675447 5.527223 4.480467 2.141193 2.143143 40 H 3.321034 4.238934 2.083525 4.865403 3.079120 41 H 3.610335 4.402852 2.083925 4.712663 2.767590 42 H 2.310603 3.919258 2.083462 5.530181 3.976265 43 H 3.454143 2.091533 4.345525 5.245987 5.998583 44 H 3.471717 2.093094 4.308182 5.151395 5.909348 45 H 2.240951 2.090302 3.863055 5.783886 5.983214 46 H 7.393596 5.571076 5.588854 2.087502 3.931030 47 H 6.563730 4.528367 5.152696 2.088327 4.209390 48 H 6.704819 4.665229 5.242788 2.086267 4.231714 31 32 33 34 35 31 C 0.000000 32 C 1.423783 0.000000 33 C 2.452329 1.378388 0.000000 34 C 2.490214 2.779231 2.377508 0.000000 35 C 3.589824 2.184418 2.134685 4.472405 0.000000 36 C 4.316470 3.735517 2.458351 2.456502 4.230096 37 C 2.432376 3.696308 4.170254 2.453642 5.856449 38 C 3.231788 2.553873 3.631629 5.304291 2.503181 39 H 4.602827 3.227461 3.180161 5.540244 1.082146 40 H 4.746263 4.090986 2.826893 3.052300 4.347267 41 H 4.812725 4.020308 2.681315 3.240352 4.087795 42 H 4.794788 4.480972 3.331198 2.525509 5.240334 43 H 2.730428 4.055150 4.681439 3.160864 6.221673 44 H 2.682136 3.990601 4.616452 3.153248 6.117698 45 H 3.331690 4.436825 4.629140 2.483842 6.517541 46 H 4.258355 3.400742 4.254801 6.175049 2.616691 47 H 3.184826 2.836795 4.011062 5.390276 3.193534 48 H 3.308386 2.898296 4.071156 5.516712 3.177421 36 37 38 39 40 36 C 0.000000 37 C 4.907207 0.000000 38 C 6.083929 5.610941 0.000000 39 H 5.075304 6.916521 2.821353 0.000000 40 H 1.076920 5.399159 6.282615 5.104569 0.000000 41 H 1.077042 5.665952 6.173287 4.802517 1.759036 42 H 1.077899 4.862104 6.944298 6.118486 1.758565 43 H 5.582816 1.076199 5.729547 7.254862 6.197237 44 H 5.520762 1.078038 5.609005 7.140088 5.843516 45 H 4.812624 1.076494 6.555805 7.595931 5.308117 46 H 6.643731 6.659038 1.077048 2.493369 6.762203 47 H 6.403774 5.388963 1.077872 3.577589 6.505470 48 H 6.507267 5.573077 1.076342 3.522490 6.859192 41 42 43 44 45 41 H 0.000000 42 H 1.759263 0.000000 43 H 6.215940 5.529562 0.000000 44 H 6.345363 5.556302 1.759241 0.000000 45 H 5.640863 4.540000 1.756453 1.757730 0.000000 46 H 6.621375 7.580285 6.798892 6.648979 7.581111 47 H 6.656980 7.220869 5.577625 5.184512 6.363828 48 H 6.551998 7.287350 5.487081 5.654412 6.559521 46 47 48 46 H 0.000000 47 H 1.759586 0.000000 48 H 1.757970 1.758747 0.000000 Stoichiometry C16H20N8O4 Framework group C1[X(C16H20N8O4)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 7.108630 -0.857131 -0.012950 2 8 0 2.884991 -2.650454 0.030189 3 7 0 4.989916 -1.752043 0.036672 4 7 0 3.041140 -0.385698 0.071636 5 7 0 5.724804 1.878970 0.017867 6 7 0 3.490047 2.012287 0.035391 7 6 0 5.883731 -0.684216 0.028771 8 6 0 5.236741 0.583673 0.059240 9 6 0 3.863784 0.705877 0.062633 10 6 0 3.590981 -1.655874 0.047171 11 6 0 4.653740 2.688248 0.007846 12 6 0 1.591347 -0.229863 -0.001411 13 6 0 5.574889 -3.094668 -0.072938 14 6 0 7.124781 2.297853 -0.078531 15 1 0 4.717654 3.768220 -0.016970 16 1 0 1.313695 0.091296 -0.991133 17 1 0 1.271533 0.505095 0.717898 18 1 0 1.117647 -1.173534 0.214818 19 1 0 6.194489 -3.289288 0.785255 20 1 0 6.171030 -3.157291 -0.968956 21 1 0 4.786806 -3.826649 -0.117311 22 1 0 7.173199 3.368658 -0.183741 23 1 0 7.581803 1.831472 -0.936103 24 1 0 7.649666 2.001245 0.813115 25 8 0 -7.108658 0.857113 0.012985 26 8 0 -2.884988 2.650530 -0.030147 27 7 0 -4.989895 1.752015 -0.036724 28 7 0 -3.041088 0.385766 -0.071681 29 7 0 -5.724783 -1.878997 -0.017919 30 7 0 -3.490075 -2.012306 -0.035356 31 6 0 -5.883759 0.684198 -0.028736 32 6 0 -5.236720 -0.583701 -0.059292 33 6 0 -3.863764 -0.705904 -0.062685 34 6 0 -3.591008 1.655856 -0.047136 35 6 0 -4.653768 -2.688267 -0.007811 36 6 0 -1.591375 0.229845 0.001446 37 6 0 -5.574837 3.094735 0.072894 38 6 0 -7.124809 -2.297872 0.078566 39 1 0 -4.717682 -3.768239 0.017005 40 1 0 -1.313692 -0.091220 0.991176 41 1 0 -1.271512 -0.505123 -0.717950 42 1 0 -1.117643 1.173610 -0.214775 43 1 0 -6.194517 3.289269 -0.785220 44 1 0 -6.171010 3.157264 0.968904 45 1 0 -4.786754 3.826716 0.117267 46 1 0 -7.173178 -3.368686 0.183689 47 1 0 -7.581831 -1.831491 0.936137 48 1 0 -7.649693 -2.001264 -0.813080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3798934 0.0537529 0.0471798 Standard basis: 6-31+G(d,p) (6D, 7F) There are 632 symmetry adapted cartesian basis functions of A symmetry. There are 632 symmetry adapted basis functions of A symmetry. 632 basis functions, 1036 primitive gaussians, 632 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 2473.7503574505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 632 RedAO= T EigKep= 1.10D-06 NBF= 632 NBsUse= 631 1.00D-06 EigRej= 9.04D-07 NBFU= 631 ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1352.72811998 A.U. after 18 cycles NFock= 18 Conv=0.24D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 631 NBasis= 632 NAE= 102 NBE= 102 NFC= 0 NFV= 0 NROrb= 631 NOA= 102 NOB= 102 NVA= 529 NVB= 529 **** Warning!!: The largest alpha MO coefficient is 0.13073998D+03 Disk-based method using ON**2 memory for 17 occupieds at a time. Permanent disk used for amplitudes= 3630833820 words. Estimated scratch disk usage= 5961656645 words. Actual scratch disk usage= 5168959301 words. JobTyp=1 Pass 1: I= 1 to 17 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 18 to 34 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 35 to 51 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 52 to 68 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 69 to 85 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 86 to 102 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. Actual scratch disk usage= 5168959301 words. JobTyp=1 Pass 1: I= 1 to 17 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 18 to 34 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 35 to 51 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 52 to 68 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 69 to 85 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 86 to 102 NPSUse= 20 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1894425167D+00 E2= -0.5823201045D+00 alpha-beta T2 = 0.9812482839D+00 E2= -0.3184039913D+01 beta-beta T2 = 0.1894425167D+00 E2= -0.5823201045D+00 ANorm= 0.1536272540D+01 E2 = -0.4348680121D+01 EUMP2 = -0.13570768000987D+04 IDoAtm=111111111111111111111111111111111111111111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 48 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 147. 147 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 1.50D+03 7.52D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 1.95D+01 7.71D-01. 147 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 2.82D-01 6.49D-02. 147 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 3.04D-03 4.91D-03. 147 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 2.81D-05 4.71D-04. 147 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 2.44D-07 4.39D-05. 147 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 1.93D-09 3.13D-06. 86 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 1.66D-11 3.28D-07. 7 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 1.13D-13 2.29D-08. 5 vectors produced by pass 9 Test12= 5.40D-14 1.00D-09 XBig12= 5.65D-14 2.87D-08. 5 vectors produced by pass 10 Test12= 5.40D-14 1.00D-09 XBig12= 1.25D-13 3.16D-08. 5 vectors produced by pass 11 Test12= 5.40D-14 1.00D-09 XBig12= 1.48D-14 1.09D-08. 5 vectors produced by pass 12 Test12= 5.40D-14 1.00D-09 XBig12= 1.15D-14 9.89D-09. 5 vectors produced by pass 13 Test12= 5.40D-14 1.00D-09 XBig12= 6.02D-15 5.90D-09. 5 vectors produced by pass 14 Test12= 5.40D-14 1.00D-09 XBig12= 8.65D-15 1.08D-08. 5 vectors produced by pass 15 Test12= 5.40D-14 1.00D-09 XBig12= 4.51D-14 1.87D-08. 5 vectors produced by pass 16 Test12= 5.40D-14 1.00D-09 XBig12= 2.64D-14 1.20D-08. 5 vectors produced by pass 17 Test12= 5.40D-14 1.00D-09 XBig12= 2.45D-14 1.09D-08. 5 vectors produced by pass 18 Test12= 5.40D-14 1.00D-09 XBig12= 4.46D-14 1.60D-08. 5 vectors produced by pass 19 Test12= 5.40D-14 1.00D-09 XBig12= 2.85D-14 1.77D-08. 5 vectors produced by pass 20 Test12= 5.40D-14 1.00D-09 XBig12= 3.43D-14 1.89D-08. 5 vectors produced by pass 21 Test12= 5.40D-14 1.00D-09 XBig12= 5.63D-14 2.44D-08. 5 vectors produced by pass 22 Test12= 5.40D-14 1.00D-09 XBig12= 4.74D-14 1.55D-08. 5 vectors produced by pass 23 Test12= 5.40D-14 1.00D-09 XBig12= 6.73D-14 1.77D-08. 5 vectors produced by pass 24 Test12= 5.40D-14 1.00D-09 XBig12= 2.32D-14 9.53D-09. 5 vectors produced by pass 25 Test12= 5.40D-14 1.00D-09 XBig12= 9.65D-14 1.94D-08. 5 vectors produced by pass 26 Test12= 5.40D-14 1.00D-09 XBig12= 3.87D-14 1.60D-08. 5 vectors produced by pass 27 Test12= 5.40D-14 1.00D-09 XBig12= 5.33D-14 1.66D-08. 5 vectors produced by pass 28 Test12= 5.40D-14 1.00D-09 XBig12= 8.93D-14 1.76D-08. 5 vectors produced by pass 29 Test12= 5.40D-14 1.00D-09 XBig12= 2.83D-14 1.16D-08. 5 vectors produced by pass 30 Test12= 5.40D-14 1.00D-09 XBig12= 1.48D-13 2.55D-08. 5 vectors produced by pass 31 Test12= 5.40D-14 1.00D-09 XBig12= 4.13D-14 1.29D-08. 5 vectors produced by pass 32 Test12= 5.40D-14 1.00D-09 XBig12= 2.88D-14 1.51D-08. 5 vectors produced by pass 33 Test12= 5.40D-14 1.00D-09 XBig12= 6.48D-14 1.71D-08. 5 vectors produced by pass 34 Test12= 5.40D-14 1.00D-09 XBig12= 6.81D-14 1.70D-08. 5 vectors produced by pass 35 Test12= 5.40D-14 1.00D-09 XBig12= 7.81D-14 2.08D-08. 5 vectors produced by pass 36 Test12= 5.40D-14 1.00D-09 XBig12= 2.55D-14 9.97D-09. 5 vectors produced by pass 37 Test12= 5.40D-14 1.00D-09 XBig12= 9.85D-14 1.81D-08. 5 vectors produced by pass 38 Test12= 5.40D-14 1.00D-09 XBig12= 2.59D-14 1.12D-08. 5 vectors produced by pass 39 Test12= 5.40D-14 1.00D-09 XBig12= 3.18D-14 1.29D-08. 5 vectors produced by pass 40 Test12= 5.40D-14 1.00D-09 XBig12= 8.72D-14 1.97D-08. 5 vectors produced by pass 41 Test12= 5.40D-14 1.00D-09 XBig12= 2.19D-14 9.81D-09. 5 vectors produced by pass 42 Test12= 5.40D-14 1.00D-09 XBig12= 4.57D-14 1.24D-08. 5 vectors produced by pass 43 Test12= 5.40D-14 1.00D-09 XBig12= 6.05D-14 1.82D-08. 5 vectors produced by pass 44 Test12= 5.40D-14 1.00D-09 XBig12= 1.16D-13 2.03D-08. 5 vectors produced by pass 45 Test12= 5.40D-14 1.00D-09 XBig12= 3.09D-14 1.29D-08. 5 vectors produced by pass 46 Test12= 5.40D-14 1.00D-09 XBig12= 6.71D-14 1.80D-08. 5 vectors produced by pass 47 Test12= 5.40D-14 1.00D-09 XBig12= 9.90D-14 1.83D-08. 5 vectors produced by pass 48 Test12= 5.40D-14 1.00D-09 XBig12= 1.17D-14 7.20D-09. 5 vectors produced by pass 49 Test12= 5.40D-14 1.00D-09 XBig12= 6.68D-14 1.65D-08. 5 vectors produced by pass 50 Test12= 5.40D-14 1.00D-09 XBig12= 3.93D-14 1.22D-08. 5 vectors produced by pass 51 Test12= 5.40D-14 1.00D-09 XBig12= 1.07D-13 2.38D-08. 5 vectors produced by pass 52 Test12= 5.40D-14 1.00D-09 XBig12= 2.46D-14 9.38D-09. 5 vectors produced by pass 53 Test12= 5.40D-14 1.00D-09 XBig12= 3.48D-14 1.07D-08. 5 vectors produced by pass 54 Test12= 5.40D-14 1.00D-09 XBig12= 8.51D-14 1.82D-08. 5 vectors produced by pass 55 Test12= 5.40D-14 1.00D-09 XBig12= 5.29D-14 1.47D-08. 5 vectors produced by pass 56 Test12= 5.40D-14 1.00D-09 XBig12= 4.74D-14 1.41D-08. 5 vectors produced by pass 57 Test12= 5.40D-14 1.00D-09 XBig12= 2.40D-14 8.01D-09. 5 vectors produced by pass 58 Test12= 5.40D-14 1.00D-09 XBig12= 2.92D-14 1.21D-08. 5 vectors produced by pass 59 Test12= 5.40D-14 1.00D-09 XBig12= 5.43D-14 1.30D-08. 5 vectors produced by pass 60 Test12= 5.40D-14 1.00D-09 XBig12= 1.01D-14 5.90D-09. 5 vectors produced by pass 61 Test12= 5.40D-14 1.00D-09 XBig12= 6.38D-14 1.38D-08. 5 vectors produced by pass 62 Test12= 5.40D-14 1.00D-09 XBig12= 2.81D-14 8.29D-09. 5 vectors produced by pass 63 Test12= 5.40D-14 1.00D-09 XBig12= 4.54D-14 1.48D-08. 5 vectors produced by pass 64 Test12= 5.40D-14 1.00D-09 XBig12= 3.55D-14 1.03D-08. 5 vectors produced by pass 65 Test12= 5.40D-14 1.00D-09 XBig12= 2.13D-14 7.90D-09. 5 vectors produced by pass 66 Test12= 5.40D-14 1.00D-09 XBig12= 3.58D-14 1.22D-08. 5 vectors produced by pass 67 Test12= 5.40D-14 1.00D-09 XBig12= 7.64D-14 1.64D-08. 5 vectors produced by pass 68 Test12= 5.40D-14 1.00D-09 XBig12= 3.06D-14 1.18D-08. 5 vectors produced by pass 69 Test12= 5.40D-14 1.00D-09 XBig12= 2.71D-14 8.14D-09. 5 vectors produced by pass 70 Test12= 5.40D-14 1.00D-09 XBig12= 5.31D-14 1.07D-08. 5 vectors produced by pass 71 Test12= 5.40D-14 1.00D-09 XBig12= 3.34D-14 1.00D-08. 5 vectors produced by pass 72 Test12= 5.40D-14 1.00D-09 XBig12= 4.85D-14 1.26D-08. 5 vectors produced by pass 73 Test12= 5.40D-14 1.00D-09 XBig12= 3.18D-14 1.14D-08. 5 vectors produced by pass 74 Test12= 5.40D-14 1.00D-09 XBig12= 6.27D-14 1.56D-08. 5 vectors produced by pass 75 Test12= 5.40D-14 1.00D-09 XBig12= 3.93D-14 1.10D-08. 5 vectors produced by pass 76 Test12= 5.40D-14 1.00D-09 XBig12= 3.38D-14 9.66D-09. 5 vectors produced by pass 77 Test12= 5.40D-14 1.00D-09 XBig12= 1.03D-14 5.15D-09. 5 vectors produced by pass 78 Test12= 5.40D-14 1.00D-09 XBig12= 2.70D-14 1.01D-08. 5 vectors produced by pass 79 Test12= 5.40D-14 1.00D-09 XBig12= 2.11D-14 8.72D-09. 5 vectors produced by pass 80 Test12= 5.40D-14 1.00D-09 XBig12= 3.33D-14 1.02D-08. 5 vectors produced by pass 81 Test12= 5.40D-14 1.00D-09 XBig12= 3.47D-14 1.08D-08. 5 vectors produced by pass 82 Test12= 5.40D-14 1.00D-09 XBig12= 4.23D-14 1.01D-08. 5 vectors produced by pass 83 Test12= 5.40D-14 1.00D-09 XBig12= 3.63D-14 1.10D-08. 5 vectors produced by pass 84 Test12= 5.40D-14 1.00D-09 XBig12= 3.58D-14 1.01D-08. 5 vectors produced by pass 85 Test12= 5.40D-14 1.00D-09 XBig12= 3.22D-14 9.74D-09. 5 vectors produced by pass 86 Test12= 5.40D-14 1.00D-09 XBig12= 2.75D-14 8.48D-09. 5 vectors produced by pass 87 Test12= 5.40D-14 1.00D-09 XBig12= 3.03D-14 9.53D-09. 5 vectors produced by pass 88 Test12= 5.40D-14 1.00D-09 XBig12= 2.81D-14 9.35D-09. 5 vectors produced by pass 89 Test12= 5.40D-14 1.00D-09 XBig12= 1.62D-14 6.34D-09. 5 vectors produced by pass 90 Test12= 5.40D-14 1.00D-09 XBig12= 1.77D-14 6.93D-09. 4 vectors produced by pass 91 Test12= 5.40D-14 1.00D-09 XBig12= 1.36D-14 5.48D-09. 4 vectors produced by pass 92 Test12= 5.40D-14 1.00D-09 XBig12= 1.65D-14 6.12D-09. 4 vectors produced by pass 93 Test12= 5.40D-14 1.00D-09 XBig12= 2.45D-14 7.44D-09. 4 vectors produced by pass 94 Test12= 5.40D-14 1.00D-09 XBig12= 2.41D-14 7.70D-09. 4 vectors produced by pass 95 Test12= 5.40D-14 1.00D-09 XBig12= 1.40D-14 6.58D-09. 4 vectors produced by pass 96 Test12= 5.40D-14 1.00D-09 XBig12= 2.12D-14 7.99D-09. 4 vectors produced by pass 97 Test12= 5.40D-14 1.00D-09 XBig12= 3.10D-14 1.02D-08. 4 vectors produced by pass 98 Test12= 5.40D-14 1.00D-09 XBig12= 1.30D-14 6.60D-09. 4 vectors produced by pass 99 Test12= 5.40D-14 1.00D-09 XBig12= 2.34D-14 7.50D-09. 3 vectors produced by pass100 Test12= 5.40D-14 1.00D-09 XBig12= 2.76D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1571 with 147 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 4.7074 Anisotropy = 564.5393 XX= -253.7932 YX= -15.8684 ZX= 21.4003 XY= -11.4315 YY= -112.4677 ZY= -8.2068 XZ= 17.8275 YZ= -3.3424 ZZ= 380.3832 Eigenvalues: -255.6659 -111.2788 381.0670 2 O Isotropic = 56.5930 Anisotropy = 449.3174 XX= -87.0776 YX= -35.1531 ZX= -1.9167 XY= -22.7019 YY= -98.6323 ZY= -9.5863 XZ= -8.9329 YZ= -23.6113 ZZ= 355.4888 Eigenvalues: -122.9082 -63.4508 356.1379 3 N Isotropic = 135.9132 Anisotropy = 74.4542 XX= 132.5415 YX= 46.1337 ZX= 3.7018 XY= 32.2608 YY= 89.8209 ZY= -4.8902 XZ= 1.4306 YZ= -2.4802 ZZ= 185.3773 Eigenvalues: 66.3731 155.8171 185.5494 4 N Isotropic = 169.9373 Anisotropy = 56.7717 XX= 108.0697 YX= -19.6680 ZX= -1.9605 XY= -19.4361 YY= 193.9910 ZY= -0.5559 XZ= 1.5393 YZ= 1.6283 ZZ= 207.7512 Eigenvalues: 103.8296 198.1972 207.7851 5 N Isotropic = 119.1227 Anisotropy = 135.3909 XX= 60.3818 YX= -70.7702 ZX= 8.1019 XY= -66.5728 YY= 88.0706 ZY= 5.8689 XZ= 8.0907 YZ= 4.7491 ZZ= 208.9156 Eigenvalues: 3.7213 144.2634 209.3833 6 N Isotropic = 26.5616 Anisotropy = 328.6795 XX= -22.0771 YX= -32.1167 ZX= 2.5498 XY= -29.9686 YY= -143.5029 ZY= 8.7333 XZ= -0.5719 YZ= 16.7293 ZZ= 245.2648 Eigenvalues: -151.3796 -14.6169 245.6813 7 C Isotropic = 39.2156 Anisotropy = 121.0612 XX= 40.7904 YX= -30.8668 ZX= 1.5222 XY= -26.0401 YY= -42.9558 ZY= -2.2812 XZ= 3.0797 YZ= -1.2505 ZZ= 119.8121 Eigenvalues: -51.7143 49.4380 119.9230 8 C Isotropic = 99.4321 Anisotropy = 82.4144 XX= 86.8182 YX= -5.4127 ZX= 1.2847 XY= 0.7369 YY= 57.1707 ZY= 1.6321 XZ= 2.9814 YZ= -1.8071 ZZ= 154.3074 Eigenvalues: 56.9874 86.9338 154.3751 9 C Isotropic = 46.9428 Anisotropy = 136.4039 XX= 22.9554 YX= -13.6302 ZX= -0.6329 XY= -37.2876 YY= -19.9776 ZY= 1.4528 XZ= -1.6411 YZ= 1.2647 ZZ= 137.8504 Eigenvalues: -31.8155 34.7651 137.8787 10 C Isotropic = 47.2402 Anisotropy = 85.0847 XX= -1.9594 YX= 45.1118 ZX= 1.1536 XY= 49.5099 YY= 39.7936 ZY= -1.4701 XZ= -0.5435 YZ= -2.4194 ZZ= 103.8865 Eigenvalues: -32.8077 70.5650 103.9633 11 C Isotropic = 52.0695 Anisotropy = 113.0843 XX= 52.3322 YX= 4.7635 ZX= 0.7365 XY= 19.8336 YY= -23.3595 ZY= 3.0031 XZ= -0.4386 YZ= 8.4669 ZZ= 127.2358 Eigenvalues: -25.5160 54.2655 127.4590 12 C Isotropic = 175.1355 Anisotropy = 44.6853 XX= 203.7651 YX= -5.9669 ZX= 1.8245 XY= -7.6640 YY= 158.2615 ZY= -0.6639 XZ= 3.2910 YZ= -0.1756 ZZ= 163.3798 Eigenvalues: 157.2623 163.2185 204.9257 13 C Isotropic = 175.8102 Anisotropy = 37.6582 XX= 166.5953 YX= -16.8557 ZX= -1.4637 XY= -16.4530 YY= 192.5147 ZY= 2.6474 XZ= -1.5161 YZ= 2.3507 ZZ= 168.3205 Eigenvalues: 158.4464 168.0685 200.9156 14 C Isotropic = 169.5279 Anisotropy = 46.7161 XX= 196.3027 YX= 12.4703 ZX= -3.0867 XY= 14.2152 YY= 158.3935 ZY= -0.2714 XZ= -1.9880 YZ= -0.8980 ZZ= 153.8875 Eigenvalues: 153.6584 154.2533 200.6720 15 H Isotropic = 24.0127 Anisotropy = 4.0982 XX= 26.3406 YX= 0.0151 ZX= -0.1173 XY= -0.9911 YY= 26.1554 ZY= -0.0597 XZ= 0.0561 YZ= 0.0687 ZZ= 19.5420 Eigenvalues: 19.5419 25.7513 26.7448 16 H Isotropic = 29.5340 Anisotropy = 11.2363 XX= 34.1722 YX= -1.7521 ZX= 3.4202 XY= -1.6671 YY= 24.8171 ZY= -2.2938 XZ= 4.4371 YZ= -2.4602 ZZ= 29.6128 Eigenvalues: 23.8376 27.7396 37.0249 17 H Isotropic = 29.1150 Anisotropy = 11.3302 XX= 34.6974 YX= -2.7049 ZX= -2.4598 XY= -2.1222 YY= 27.6873 ZY= 3.4424 XZ= -2.8983 YZ= 3.9409 ZZ= 24.9603 Eigenvalues: 22.3264 28.3501 36.6685 18 H Isotropic = 27.8064 Anisotropy = 9.3683 XX= 33.7596 YX= 1.6309 ZX= -0.9894 XY= 0.1025 YY= 29.7769 ZY= -1.1789 XZ= -0.9993 YZ= -1.5067 ZZ= 19.8828 Eigenvalues: 19.6496 29.7177 34.0520 19 H Isotropic = 29.3009 Anisotropy = 11.1700 XX= 28.9123 YX= -3.0221 ZX= 4.1516 XY= -3.8251 YY= 30.1399 ZY= -3.0649 XZ= 4.9298 YZ= -3.3433 ZZ= 28.8504 Eigenvalues: 24.3348 26.8203 36.7475 20 H Isotropic = 29.3461 Anisotropy = 10.7752 XX= 28.7265 YX= -2.2141 ZX= -4.3347 XY= -3.0674 YY= 29.5214 ZY= 2.8129 XZ= -5.4419 YZ= 3.3615 ZZ= 29.7904 Eigenvalues: 24.3387 27.1701 36.5296 21 H Isotropic = 27.8579 Anisotropy = 7.4742 XX= 30.2699 YX= 0.5637 ZX= -0.1277 XY= 1.9798 YY= 32.1760 ZY= 0.5474 XZ= -0.0558 YZ= 0.8350 ZZ= 21.1279 Eigenvalues: 21.0815 29.6515 32.8407 22 H Isotropic = 28.9160 Anisotropy = 9.5037 XX= 30.0759 YX= 3.9308 ZX= -0.5089 XY= 2.1072 YY= 33.3389 ZY= -0.7856 XZ= -0.6487 YZ= -1.2229 ZZ= 23.3332 Eigenvalues: 23.2204 28.2758 35.2518 23 H Isotropic = 28.2306 Anisotropy = 9.6216 XX= 30.9405 YX= -0.4953 ZX= -4.8495 XY= 0.7187 YY= 27.0029 ZY= 1.2807 XZ= -5.8186 YZ= 1.6107 ZZ= 26.7484 Eigenvalues: 22.7386 27.3082 34.6450 24 H Isotropic = 28.3216 Anisotropy = 10.0063 XX= 31.7793 YX= 0.2475 ZX= 4.8870 XY= 1.2632 YY= 26.1951 ZY= -0.7024 XZ= 5.2476 YZ= -1.0777 ZZ= 26.9904 Eigenvalues: 23.3157 26.6566 34.9924 25 O Isotropic = 4.6936 Anisotropy = 564.5593 XX= -253.8118 YX= -15.8724 ZX= 21.4196 XY= -11.4389 YY= -112.4889 ZY= -8.2103 XZ= 17.8449 YZ= -3.3465 ZZ= 380.3815 Eigenvalues: -255.6867 -111.2990 381.0665 26 O Isotropic = 56.5812 Anisotropy = 449.2880 XX= -87.0897 YX= -35.1247 ZX= -1.9281 XY= -22.6772 YY= -98.6220 ZY= -9.6000 XZ= -8.9554 YZ= -23.6456 ZZ= 355.4552 Eigenvalues: -122.8829 -63.4800 356.1065 27 N Isotropic = 135.9080 Anisotropy = 74.4594 XX= 132.5263 YX= 46.1523 ZX= 3.7001 XY= 32.2581 YY= 89.8220 ZY= -4.8867 XZ= 1.4305 YZ= -2.4767 ZZ= 185.3758 Eigenvalues: 66.3632 155.8132 185.5476 28 N Isotropic = 169.9346 Anisotropy = 56.7900 XX= 108.0629 YX= -19.6614 ZX= -1.9650 XY= -19.4123 YY= 193.9808 ZY= -0.5520 XZ= 1.5333 YZ= 1.6324 ZZ= 207.7602 Eigenvalues: 103.8290 198.1803 207.7947 29 N Isotropic = 119.1205 Anisotropy = 135.4028 XX= 60.3712 YX= -70.7535 ZX= 8.1054 XY= -66.5519 YY= 88.0696 ZY= 5.8705 XZ= 8.1003 YZ= 4.7555 ZZ= 208.9206 Eigenvalues: 3.7322 144.2401 209.3890 30 N Isotropic = 26.5593 Anisotropy = 328.6812 XX= -22.0773 YX= -32.1217 ZX= 2.5431 XY= -29.9916 YY= -143.5074 ZY= 8.7490 XZ= -0.5875 YZ= 16.7437 ZZ= 245.2627 Eigenvalues: -151.3909 -14.6112 245.6801 31 C Isotropic = 39.2148 Anisotropy = 121.0559 XX= 40.7954 YX= -30.8692 ZX= 1.5264 XY= -26.0420 YY= -42.9584 ZY= -2.2826 XZ= 3.0824 YZ= -1.2506 ZZ= 119.8075 Eigenvalues: -51.7175 49.4432 119.9188 32 C Isotropic = 99.4233 Anisotropy = 82.4184 XX= 86.8108 YX= -5.4136 ZX= 1.2863 XY= 0.7414 YY= 57.1580 ZY= 1.6278 XZ= 2.9841 YZ= -1.8150 ZZ= 154.3012 Eigenvalues: 56.9750 86.9260 154.3689 33 C Isotropic = 46.9408 Anisotropy = 136.4021 XX= 22.9547 YX= -13.6299 ZX= -0.6341 XY= -37.2975 YY= -19.9794 ZY= 1.4569 XZ= -1.6464 YZ= 1.2621 ZZ= 137.8472 Eigenvalues: -31.8209 34.7678 137.8756 34 C Isotropic = 47.2230 Anisotropy = 85.1173 XX= -1.9918 YX= 45.0991 ZX= 1.1512 XY= 49.5085 YY= 39.7702 ZY= -1.4734 XZ= -0.5479 YZ= -2.4229 ZZ= 103.8907 Eigenvalues: -32.8310 70.5322 103.9679 35 C Isotropic = 52.0787 Anisotropy = 113.0807 XX= 52.3422 YX= 4.7599 ZX= 0.7359 XY= 19.8300 YY= -23.3478 ZY= 3.0066 XZ= -0.4341 YZ= 8.4862 ZZ= 127.2418 Eigenvalues: -25.5041 54.2744 127.4659 36 C Isotropic = 175.1343 Anisotropy = 44.6732 XX= 203.7562 YX= -5.9672 ZX= 1.8203 XY= -7.6636 YY= 158.2613 ZY= -0.6632 XZ= 3.2861 YZ= -0.1745 ZZ= 163.3853 Eigenvalues: 157.2619 163.2245 204.9164 37 C Isotropic = 175.8025 Anisotropy = 37.6695 XX= 166.5888 YX= -16.8567 ZX= -1.4646 XY= -16.4537 YY= 192.5149 ZY= 2.6500 XZ= -1.5161 YZ= 2.3530 ZZ= 168.3037 Eigenvalues: 158.4405 168.0514 200.9155 38 C Isotropic = 169.5231 Anisotropy = 46.7226 XX= 196.2999 YX= 12.4741 ZX= -3.0887 XY= 14.2195 YY= 158.3886 ZY= -0.2709 XZ= -1.9917 YZ= -0.8971 ZZ= 153.8808 Eigenvalues: 153.6503 154.2475 200.6715 39 H Isotropic = 24.0128 Anisotropy = 4.0985 XX= 26.3406 YX= 0.0149 ZX= -0.1172 XY= -0.9910 YY= 26.1560 ZY= -0.0599 XZ= 0.0564 YZ= 0.0694 ZZ= 19.5417 Eigenvalues: 19.5416 25.7516 26.7451 40 H Isotropic = 29.5343 Anisotropy = 11.2361 XX= 34.1720 YX= -1.7518 ZX= 3.4202 XY= -1.6671 YY= 24.8173 ZY= -2.2934 XZ= 4.4375 YZ= -2.4599 ZZ= 29.6136 Eigenvalues: 23.8382 27.7396 37.0250 41 H Isotropic = 29.1130 Anisotropy = 11.3301 XX= 34.6954 YX= -2.7048 ZX= -2.4598 XY= -2.1222 YY= 27.6849 ZY= 3.4422 XZ= -2.8983 YZ= 3.9411 ZZ= 24.9588 Eigenvalues: 22.3246 28.3479 36.6664 42 H Isotropic = 27.8038 Anisotropy = 9.3675 XX= 33.7565 YX= 1.6305 ZX= -0.9891 XY= 0.1023 YY= 29.7747 ZY= -1.1789 XZ= -0.9991 YZ= -1.5067 ZZ= 19.8801 Eigenvalues: 19.6470 29.7155 34.0487 43 H Isotropic = 29.3013 Anisotropy = 11.1690 XX= 28.9136 YX= -3.0219 ZX= 4.1516 XY= -3.8249 YY= 30.1405 ZY= -3.0643 XZ= 4.9295 YZ= -3.3426 ZZ= 28.8498 Eigenvalues: 24.3353 26.8212 36.7473 44 H Isotropic = 29.3457 Anisotropy = 10.7740 XX= 28.7265 YX= -2.2138 ZX= -4.3346 XY= -3.0671 YY= 29.5214 ZY= 2.8121 XZ= -5.4416 YZ= 3.3611 ZZ= 29.7893 Eigenvalues: 24.3384 27.1704 36.5284 45 H Isotropic = 27.8567 Anisotropy = 7.4742 XX= 30.2692 YX= 0.5636 ZX= -0.1275 XY= 1.9799 YY= 32.1747 ZY= 0.5472 XZ= -0.0556 YZ= 0.8350 ZZ= 21.1263 Eigenvalues: 21.0800 29.6506 32.8395 46 H Isotropic = 28.9159 Anisotropy = 9.5036 XX= 30.0759 YX= 3.9308 ZX= -0.5087 XY= 2.1070 YY= 33.3390 ZY= -0.7852 XZ= -0.6485 YZ= -1.2224 ZZ= 23.3329 Eigenvalues: 23.2202 28.2759 35.2517 47 H Isotropic = 28.2304 Anisotropy = 9.6214 XX= 30.9400 YX= -0.4953 ZX= -4.8492 XY= 0.7185 YY= 27.0028 ZY= 1.2803 XZ= -5.8189 YZ= 1.6104 ZZ= 26.7485 Eigenvalues: 22.7387 27.3079 34.6447 48 H Isotropic = 28.3214 Anisotropy = 10.0056 XX= 31.7792 YX= 0.2475 ZX= 4.8866 XY= 1.2632 YY= 26.1951 ZY= -0.7022 XZ= 5.2472 YZ= -1.0778 ZZ= 26.9900 Eigenvalues: 23.3158 26.6566 34.9918 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 1073741824. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 5822931528 Warning! MaxDisk= 10737418240 but minimum for overlay 11= 52199511154.. WUsed= 3970037822 WInt= 19025534 WEnd= 4841449984 Dk804= 15099660678. Dk1111= 0. Dk1112= 48210447798. MaxDsk= 10737418240 LAFull= 5822931528 DskLim= 10737418240. NUsed=************************************************85460344170.728522 85956. Warning: trying to use only 10737418240. words of disk, but minimum is 72852285956.. In DefCFB: NBatch= 6 ICI=102 ICA= 89 LFMax= 18 Large arrays: LIAPS= 19277314560 LIARS= 43511652864 words. Erroneous write. Write -1 instead of 1055424. fd = 4 orig len = 1096704 left = 1055424 g_write From owner-chemistry@ccl.net Mon Jul 24 11:28:00 2017 From: "Marcel Swart marcel.swart^-^icrea.cat" To: CCL Subject: CCL: Error in nmr_giao calculation Message-Id: <-52907-170724112657-26329-L7ssUQkqTx/9VsHiSkcmHQ#server.ccl.net> X-Original-From: "Marcel Swart" Date: Mon, 24 Jul 2017 11:26:55 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart_._icrea.cat] 10737418240 words maximum (MaxDisk) 52199511154 words needed Later on: 72852285956 words needed. You need more disk space. Marcel