Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Cl O O N C C 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 H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7835,-2.3395,1.1897;3.5616,-.1607,-.5071;.6454,-2.4976,1.5234;.0024,-.6111,.4628;-.9795,.3942,.2211;-1.8505,.2428,-.8664;-1.0513,1.5188,1.0526;1.1948,-.6409,-.3762;-1.7899,-.9311,-1.8077;-.1105,1.7538,2.2061;2.4662,-.2206,.3637;-2.8073,1.2255,-1.091;-2.0338,2.471,.7988;-.1749,-1.6218,1.3585;-2.9075,2.3292,-.2631;-1.2495,-.5568,-3.1868;.8364,2.9261,1.9532;3.6805,1.041,-1.224;-1.4671,-1.623,2.16;4.8412,.9239,-2.1913;4.6476,-.1661,-3.236;1.3344,-1.6418,-.7895;1.0126,.0351,-1.2113;-2.7982,-1.3367,-1.9172;-1.1939,-1.7398,-1.3877;-.6945,1.9574,3.1078;.4751,.8609,2.4221;2.3053,.7421,.8675;2.701,-.9584,1.1305;-3.4962,1.1116,-1.9197;-2.1137,3.3352,1.4478;-3.6704,3.0751,-.4431;-1.8575,.214,-3.6612;-1.2441,-1.4257,-3.8451;-.2285,-.1788,-3.1317;.2918,3.861,1.822;1.43,2.768,1.0525;1.5235,3.0565,2.7895;2.7629,1.2733,-1.7863;3.8466,1.883,-.5352;-1.7921,-.6339,2.474;-1.3207,-2.2539,3.0328;4.9667,1.8932,-2.6814;5.7594,.7436,-1.6265;4.5526,-1.1476,-2.774;5.4921,-.2025,-3.9241;3.7487,.0111,-3.8302; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 1957.7001039310 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.719e-06 Time for diagonalization 0.376 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.554 sec 17 8 8 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7835,-2.3395,1.1897;3.5616,-.1607,-.5071;.6454,-2.4976,1.5234;.0023,-.6111,.4628;-.9795,.3942,.2211;-1.8505,.2428,-.8664;-1.0513,1.5187,1.0526;1.1948,-.6409,-.3762;-1.7899,-.9311,-1.8077;-.1105,1.7538,2.2061;2.4662,-.2206,.3637;-2.8073,1.2255,-1.091;-2.0338,2.471,.7988;-.1749,-1.6218,1.3585;-2.9075,2.3292,-.2631;-1.2495,-.5568,-3.1868;.8364,2.9261,1.9532;3.6805,1.041,-1.224;-1.4671,-1.623,2.16;4.8412,.9239,-2.1913;4.6476,-.1661,-3.236;1.3344,-1.6418,-.7895;1.0126,.0351,-1.2113;-2.7982,-1.3367,-1.9172;-1.1939,-1.7398,-1.3877;-.6945,1.9574,3.1078;.4751,.8609,2.4221;2.3053,.7421,.8675;2.701,-.9584,1.1305;-3.4962,1.1116,-1.9197;-2.1137,3.3352,1.4478;-3.6704,3.0751,-.4431;-1.8575,.214,-3.6612;-1.2441,-1.4257,-3.8451;-.2285,-.1788,-3.1317;.2918,3.861,1.822;1.43,2.768,1.0525;1.5235,3.0565,2.7895;2.7629,1.2733,-1.7863;3.8466,1.883,-.5352;-1.7921,-.6339,2.474;-1.3207,-2.2539,3.0328;4.9667,1.8932,-2.6814;5.7594,.7436,-1.6265;4.5526,-1.1476,-2.774;5.4921,-.2025,-3.9241;3.7487,.0111,-3.8302; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 285.64039999999983 AuxInfo=1/0/N:21,16,17,20,9,10,15,12,13,8,18,11,19,6,7,14,5,1,4,3,2/E:(2,3)(5,6)(8,9)(14,15)/CRV:7.3,8.3,9.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s6;s7;s2s8;s6;s7;s3s4;s12s13;s9;s10;s2;s1s14;s18;s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;/rC:-2.7835,-2.3395,1.1897;3.5616,-.1607,-.5071;.6454,-2.4976,1.5234;.0024,-.6111,.4628;-.9795,.3942,.2211;-1.8505,.2428,-.8664;-1.0513,1.5188,1.0526;1.1948,-.6409,-.3762;-1.7899,-.9311,-1.8077;-.1105,1.7538,2.2061;2.4662,-.2206,.3637;-2.8073,1.2255,-1.091;-2.0338,2.471,.7988;-.1749,-1.6218,1.3585;-2.9075,2.3292,-.2631;-1.2495,-.5568,-3.1868;.8364,2.9261,1.9532;3.6805,1.041,-1.224;-1.4671,-1.623,2.16;4.8412,.9239,-2.1913;4.6476,-.1661,-3.236;1.3344,-1.6418,-.7895;1.0126,.0351,-1.2113;-2.7982,-1.3367,-1.9172;-1.1939,-1.7398,-1.3877;-.6945,1.9574,3.1078;.4751,.8609,2.4221;2.3053,.7421,.8675;2.701,-.9584,1.1305;-3.4962,1.1116,-1.9197;-2.1137,3.3352,1.4478;-3.6704,3.0751,-.4431;-1.8575,.214,-3.6612;-1.2441,-1.4257,-3.8451;-.2285,-.1788,-3.1317;.2918,3.861,1.822;1.43,2.768,1.0525;1.5235,3.0565,2.7895;2.7629,1.2733,-1.7863;3.8466,1.883,-.5352;-1.7921,-.6339,2.474;-1.3207,-2.2539,3.0328;4.9667,1.8932,-2.6814;5.7594,.7436,-1.6265;4.5526,-1.1476,-2.774;5.4921,-.2025,-3.9241;3.7487,.0111,-3.8302; -1328.97061622 1957.70010393 -3286.67072015 -5706.21236287 2419.54164271 -2653.27180949 1324.30119327 2.00352595 83.999972226390 83.999972226390 167.999944452781 -107.422997274287 0 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 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34.6841 34.7152 35.0278 35.1201 35.2372 35.4313 35.6178 35.6964 35.8413 35.9798 36.1602 36.2829 36.3628 36.6261 36.7687 36.8477 37.1605 37.2118 37.3283 37.3956 37.6843 37.8063 37.9336 38.0669 38.2363 38.4913 38.7458 38.8742 39.0407 39.4584 39.5666 39.7353 39.9037 39.9953 40.0938 40.3266 40.4116 40.5647 40.6998 40.8434 41.0347 41.0806 41.1270 41.3917 41.4686 41.6223 41.8152 41.9784 42.1186 42.1568 42.3267 42.3636 42.6363 42.6676 42.8801 42.9444 42.9711 43.2919 43.3767 43.4238 43.5096 43.5987 43.9257 43.9872 44.0405 44.2052 44.5973 44.6590 44.7658 44.8436 45.0800 45.1230 45.3550 45.5370 45.6285 45.7691 46.0340 46.1062 46.2012 46.5229 46.6062 46.8286 46.9267 47.0059 47.2160 47.6150 47.8283 48.0186 48.2391 48.4373 48.5089 48.5785 48.6335 48.9829 49.1047 49.4326 49.5372 49.6337 49.9804 50.2789 50.6444 50.7827 51.0057 51.1624 51.4045 51.5824 52.0648 52.7120 52.8228 53.2839 53.4899 53.6358 53.9409 54.1569 54.3167 54.6090 54.7837 54.9461 55.3980 55.9123 56.0715 56.2662 56.4154 56.8595 56.9819 57.2271 57.5437 57.6941 57.9121 58.0134 58.4355 58.5798 58.8281 59.0288 59.2065 59.4176 59.6621 59.7358 59.9661 60.2439 60.3108 60.6762 60.9063 61.0018 61.3052 61.3290 61.7982 61.9829 62.1769 62.3787 62.6504 62.7401 62.8466 63.2269 63.6692 63.8998 64.0686 64.2254 64.5807 65.0213 65.2603 65.5846 65.8541 65.9874 66.2074 66.2997 66.5536 67.2533 67.3168 67.5221 67.6883 67.9772 68.2407 68.5047 68.7662 69.1210 69.4972 69.6283 70.3819 70.6375 70.7028 70.9413 71.1758 71.4959 71.5318 71.6866 72.1017 72.2603 72.5282 72.6155 72.8864 73.0579 73.4122 73.4223 73.6254 73.8799 73.9815 74.2069 74.2831 74.6238 74.9991 75.0529 75.4092 75.5364 75.6916 75.7886 75.9097 76.1055 76.4066 76.6812 76.7593 76.9146 77.2183 77.3149 77.4706 77.9306 78.1791 78.4542 78.4928 78.7631 78.9006 79.0241 79.1575 79.3900 79.6652 79.8244 80.0025 80.1559 80.3732 80.4363 80.4923 80.5736 80.7694 81.0974 81.1454 81.3251 81.3914 81.6100 81.9578 82.0715 82.2084 82.2951 82.4573 82.5823 82.8126 82.9034 83.1543 83.4216 83.4855 83.8413 83.9765 84.0375 84.1199 84.2167 84.5243 84.6003 84.7952 84.9903 85.0730 85.2518 85.3934 85.5258 85.7068 85.8385 85.9648 86.0073 86.2418 86.3551 86.4474 86.4856 86.6472 86.7699 86.8107 87.0355 87.0573 87.2915 87.4766 87.5401 87.6382 87.7683 87.8420 88.1616 88.2389 88.3513 88.4970 88.6535 88.9329 89.0640 89.0809 89.3097 89.6013 89.6923 89.7127 89.8070 90.0228 90.2362 90.3160 90.4447 90.6136 90.7254 90.7602 90.8748 91.0271 91.2003 91.3219 91.5867 91.8032 91.9760 92.0142 92.1554 92.3030 92.6149 92.7181 92.9268 93.0683 93.1696 93.1997 93.4138 93.8736 94.0974 94.1168 94.4287 94.6532 94.7041 94.8338 95.1968 95.2475 95.3836 95.5120 95.7392 95.9177 96.0378 96.2435 96.3356 96.3851 96.7077 96.8795 96.9015 97.2624 97.5153 97.5839 97.7470 97.9489 98.0357 98.1934 98.4980 98.7564 98.8124 98.9903 99.0473 99.3102 99.3426 99.5974 99.7739 99.9129 100.3403 100.4466 100.5666 100.6290 100.8657 101.0556 101.1505 101.3860 101.4931 101.7653 101.8486 102.0332 102.2372 102.4509 102.4580 102.6227 102.7012 102.9503 103.0743 103.1292 103.2849 103.4492 103.6860 103.7428 103.8202 104.0503 104.3103 104.6486 104.7828 104.8544 105.0290 105.2843 105.3757 105.5093 105.6880 105.8492 106.0267 106.2094 106.3818 106.5470 106.5546 106.9917 107.1682 107.4498 107.5100 107.6188 107.7488 108.0075 108.0390 108.0928 108.3432 108.7226 108.7726 109.0623 109.1410 109.1864 109.4679 109.7192 109.8322 109.9063 110.1494 110.3848 110.4832 110.7249 110.7739 110.9254 111.3242 111.5603 111.6773 111.8102 111.9156 112.0011 112.2011 112.3480 112.3800 112.5731 112.7545 112.8187 113.2016 113.3598 113.4341 113.6250 113.6659 113.9074 114.1517 114.2829 114.4146 114.4611 114.5079 114.7078 114.8696 115.1574 115.2008 115.2409 115.3956 115.5562 115.6940 115.8511 115.8868 116.1412 116.1917 116.4362 116.5393 116.7488 116.9509 117.0606 117.2287 117.4340 117.5372 117.5966 117.8503 117.9125 117.9374 118.3438 118.6553 118.7808 118.8597 119.1165 119.2213 119.2555 119.5678 119.6586 119.8622 120.0894 120.2237 120.3031 120.4045 120.7056 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